CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196776_p0 (2539602)

Formula C₄₆H₇₄N₄O₈S

MW 843.17

InChIKey FVFSHJPBJXCVIK-GRNVIRBNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 133

Number_Heavy_Atoms 59

Number_Rings 2

Number_Bonds 134

Rotat_Bonds 30

Unbranched_Chain 5

Chiral_Centers 2

ONatoms 12

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 9.5

logP 9.779

PSA 206.6

MR 237.367

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -371.51266

PM7_Total_Energy_ev -9934.56742

PM7_Electronic_Energy_ev -136681.22117

PM7_Dipole_Debye 6.34133

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.014

PM7_LUMO_Energy_ev -0.021

PM7_COSMO_Area_square_ang 760.63

PM7_COSMO_Volue_cubic_ang 1125.49

PM7_Electron_Affinity_ev 0.021

PM7_Ionization_Energy_ev 8.014

PM7_Energy_Gap_ev 7.993

PM7_Global_Hardness_ev 3.9965

PM7_Global_Softness_ev 0.25021894157387714

PM7_Chemical_Potential_ev -4.0175

PM7_Electronigativity_ev 4.0175

PM7_Back_Donation_Energy_ev -0.999125

PM7_Electrophilicity_ev 2.019305173276617

OPENEYE_Name methyl (2~{S})-6-amino-2-[[2-[2-[2-[2-[[(1~{S})-5-amino-1-methoxycarbonyl-pentyl]amino]-2-oxo-ethoxy]-5-(1,1,3,3-tetramethylbutyl)phenyl]sulfanyl-4-(1,1,3,3-tetramethylbutyl)phenoxy]acetyl]amino]hexanoate

SMILES c1cc(c(cc1C(C)(C)CC(C)(C)C)Sc2cc(ccc2OCC(=O)NC(C(=O)OC)CCCCN)C(C)(C)CC(C)(C)C)OCC(=O)NC(C(=O)OC)CCCCN

Canonical_SMILES NCCCC[C@@H](C(=O)OC)NC(=O)COc1ccc(cc1Sc1cc(ccc1OCC(=O)N[C@H](C(=O)OC)CCCCN)C(CC(C)(C)C)(C)C)C(CC(C)(C)C)(C)C

InChI 1/C46H74N4O8S/c1-43(2,3)29-45(7,8)31-19-21-35(57-27-39(51)49-33(41(53)55-11)17-13-15-23-47)37(25-31)59-38-26-32(46(9,10)30-44(4,5)6)20-22-36(38)58-28-40(52)50-34(42(54)56-12)18-14-16-24-48/h19-22,25-26,33-34H,13-18,23-24,27-30,47-48H2,1-12H3,(H,49,51)(H,50,52)/f/h49-50H

InChI_3D 1S/C46H74N4O8S/c1-43(2,3)29-45(7,8)31-19-21-35(57-27-39(51)49-33(41(53)55-11)17-13-15-23-47)37(25-31)59-38-26-32(46(9,10)30-44(4,5)6)20-22-36(38)58-28-40(52)50-34(42(54)56-12)18-14-16-24-48/h19-22,25-26,33-34H,13-18,23-24,27-30,47-48H2,1-12H3,(H,49,51)(H,50,52)/t33-,34-/m0/s1

AuxInfo 1/1/N:21,22,23,24,25,26,17,18,19,20,27,28,31,32,33,34,35,36,1,2,3,4,39,40,5,6,29,30,37,38,7,8,41,42,9,10,11,12,13,14,15,16,45,46,43,44,47,48,49,50,51,52,53,54,57,58,55,56,59/E:(1,2,3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44)(45,46)(47,48)(49,50)(51,52)(53,54)(55,56)(57,58)/gE:(1,2)/F:m/E:m/rA:133cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;;;;;;;;;;;;;;;;;s13;s14;;;s31;s32;s31;s32;;;s33;s34;s15s35;s16s36;s7s17s18s37;s8s19s20s38;s21s22s23s37;s24s25s26s38;s39;s40;s13s41;s14s42;d13;d14;d15;d16;s9s29;s10s30;s15s27;s16s28;s11s12;s1;s2;s3;s4;s5;s6;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s42;s47;s47;s48;s48;s49;s50;/rC:;2.6071,4.5156,0;-.8675,.4975,0;1.7425,5.0181,0;.8675,1.5027,0;1.7395,3.013,0;.8675,.4975,0;2.61,3.5156,0;-.8675,1.5027,0;.872,4.5155,0;0,2.0104,0;.866,3.5104,0;-3.4641,.995,0;.0133,7.0181,0;-5.1902,-1.0101,0;.8867,9.5155,0;2.2341,.8615,0;1.2315,-.8691,0;4.6255,3.5095,0;3.6281,1.776,0;4.3287,-1.5075,0;3.9647,-.141,0;2.9621,-1.8716,0;6.727,1.1465,0;5.3616,.7785,0;6.359,2.512,0;-6.9223,-1.0152,0;1.7572,11.0129,0;-2.5995,1.4976,0;.0104,6.0181,0;-3.3206,-2.2366,0;2.8838,8.5096,0;-2.818,-3.1012,0;3.8838,8.5067,0;-3.8231,-1.3721,0;1.8838,8.5126,0;2.5981,-.505,0;4.9935,2.144,0;-2.3155,-3.9657,0;4.8837,8.5037,0;-4.3257,-.5075,0;.8838,8.5155,0;1.7328,-.0038,0;4.1268,2.6428,0;3.4634,-1.0063,0;5.8603,1.6453,0;-1.8129,-4.8302,0;5.8837,8.5008,0;-3.4611,-.005,0;.8808,7.5155,0;-4.3316,1.4925,0;-.8512,7.5206,0;-5.1873,-2.0101,0;.0222,10.0181,0;-1.735,2.0001,0;.0074,5.0181,0;-6.0577,-.5126,0;1.7542,10.0129,0;0,3.0104,0;0,-.5,0;3.0401,4.7656,0;-1.3001,.2469,0;1.7432,5.5181,0;1.3012,1.7514,0;1.7409,2.513,0;1.8014,1.1122,0;2.6667,.6109,0;2.4847,1.2942,0;1.6642,-1.1197,0;.9809,-1.3017,0;.7989,-.6184,0;4.1922,3.7589,0;5.0589,3.2601,0;4.8749,3.9429,0;4.0614,1.5266,0;3.3787,1.3426,0;3.1947,2.0254,0;4.0781,-1.9402,0;4.5793,-1.0749,0;4.7613,-1.7582,0;4.3973,-.3916,0;3.532,.1097,0;4.2153,.2917,0;2.5295,-1.6209,0;3.3948,-2.1222,0;2.7115,-2.3042,0;6.9764,1.5799,0;6.4777,.7132,0;7.1604,.8972,0;5.7949,.5292,0;4.9282,1.0279,0;5.1122,.3452,0;5.9257,2.7614,0;6.7924,2.2627,0;6.6084,2.9454,0;-7.1736,-.5829,0;-6.671,-1.4474,0;-7.3545,-1.2665,0;2.2572,11.0115,0;1.2572,11.0144,0;1.7586,11.5129,0;-2.8508,1.9299,0;-2.3483,1.0653,0;-.4896,6.0196,0;.5104,6.0166,0;-3.7529,-2.4879,0;-2.8883,-1.9853,0;2.8852,9.0096,0;2.8823,8.0096,0;-3.2503,-3.3524,0;-2.3858,-2.8499,0;3.8852,9.0067,0;3.8823,8.0067,0;-4.2554,-1.6233,0;-3.3909,-1.1208,0;1.8852,9.0126,0;1.8823,8.0126,0;2.3475,-.9377,0;2.8487,-.0724,0;5.2429,2.5774,0;4.7442,1.7107,0;-1.8832,-3.7144,0;-2.7477,-4.217,0;4.8852,9.0037,0;4.8823,8.0037,0;-4.577,-.0752,0;.3838,8.517,0;-1.3129,-4.8288,0;-2.0616,-5.264,0;6.135,8.933,0;6.1325,8.067,0;-3.0274,-.2537,0;1.3131,7.2642,0;

Duplicates CHEMBL5196776_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196776_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196776_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196776_p0.sdf

Formula	C₄₆H₇₄N₄O₈S
MW	843.17
InChIKey	FVFSHJPBJXCVIK-GRNVIRBNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	133
Number_Heavy_Atoms	59
Number_Rings	2
Number_Bonds	134
Rotat_Bonds	30
Unbranched_Chain	5
Chiral_Centers	2
ONatoms	12
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	9.5
logP	9.779
PSA	206.6
MR	237.367
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-371.51266
PM7_Total_Energy_ev	-9934.56742
PM7_Electronic_Energy_ev	-136681.22117
PM7_Dipole_Debye	6.34133
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.014
PM7_LUMO_Energy_ev	-0.021
PM7_COSMO_Area_square_ang	760.63
PM7_COSMO_Volue_cubic_ang	1125.49
PM7_Electron_Affinity_ev	0.021
PM7_Ionization_Energy_ev	8.014
PM7_Energy_Gap_ev	7.993
PM7_Global_Hardness_ev	3.9965
PM7_Global_Softness_ev	0.25021894157387714
PM7_Chemical_Potential_ev	-4.0175
PM7_Electronigativity_ev	4.0175
PM7_Back_Donation_Energy_ev	-0.999125
PM7_Electrophilicity_ev	2.019305173276617
OPENEYE_Name	methyl (2~{S})-6-amino-2-[[2-[2-[2-[2-[[(1~{S})-5-amino-1-methoxycarbonyl-pentyl]amino]-2-oxo-ethoxy]-5-(1,1,3,3-tetramethylbutyl)phenyl]sulfanyl-4-(1,1,3,3-tetramethylbutyl)phenoxy]acetyl]amino]hexanoate
SMILES	c1cc(c(cc1C(C)(C)CC(C)(C)C)Sc2cc(ccc2OCC(=O)NC(C(=O)OC)CCCCN)C(C)(C)CC(C)(C)C)OCC(=O)NC(C(=O)OC)CCCCN
Canonical_SMILES	NCCCC[C@@H](C(=O)OC)NC(=O)COc1ccc(cc1Sc1cc(ccc1OCC(=O)N[C@H](C(=O)OC)CCCCN)C(CC(C)(C)C)(C)C)C(CC(C)(C)C)(C)C
InChI	1/C46H74N4O8S/c1-43(2,3)29-45(7,8)31-19-21-35(57-27-39(51)49-33(41(53)55-11)17-13-15-23-47)37(25-31)59-38-26-32(46(9,10)30-44(4,5)6)20-22-36(38)58-28-40(52)50-34(42(54)56-12)18-14-16-24-48/h19-22,25-26,33-34H,13-18,23-24,27-30,47-48H2,1-12H3,(H,49,51)(H,50,52)/f/h49-50H
InChI_3D	1S/C46H74N4O8S/c1-43(2,3)29-45(7,8)31-19-21-35(57-27-39(51)49-33(41(53)55-11)17-13-15-23-47)37(25-31)59-38-26-32(46(9,10)30-44(4,5)6)20-22-36(38)58-28-40(52)50-34(42(54)56-12)18-14-16-24-48/h19-22,25-26,33-34H,13-18,23-24,27-30,47-48H2,1-12H3,(H,49,51)(H,50,52)/t33-,34-/m0/s1
AuxInfo	1/1/N:21,22,23,24,25,26,17,18,19,20,27,28,31,32,33,34,35,36,1,2,3,4,39,40,5,6,29,30,37,38,7,8,41,42,9,10,11,12,13,14,15,16,45,46,43,44,47,48,49,50,51,52,53,54,57,58,55,56,59/E:(1,2,3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44)(45,46)(47,48)(49,50)(51,52)(53,54)(55,56)(57,58)/gE:(1,2)/F:m/E:m/rA:133cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;;;;;;;;;;;;;;;;;s13;s14;;;s31;s32;s31;s32;;;s33;s34;s15s35;s16s36;s7s17s18s37;s8s19s20s38;s21s22s23s37;s24s25s26s38;s39;s40;s13s41;s14s42;d13;d14;d15;d16;s9s29;s10s30;s15s27;s16s28;s11s12;s1;s2;s3;s4;s5;s6;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s42;s47;s47;s48;s48;s49;s50;/rC:;2.6071,4.5156,0;-.8675,.4975,0;1.7425,5.0181,0;.8675,1.5027,0;1.7395,3.013,0;.8675,.4975,0;2.61,3.5156,0;-.8675,1.5027,0;.872,4.5155,0;0,2.0104,0;.866,3.5104,0;-3.4641,.995,0;.0133,7.0181,0;-5.1902,-1.0101,0;.8867,9.5155,0;2.2341,.8615,0;1.2315,-.8691,0;4.6255,3.5095,0;3.6281,1.776,0;4.3287,-1.5075,0;3.9647,-.141,0;2.9621,-1.8716,0;6.727,1.1465,0;5.3616,.7785,0;6.359,2.512,0;-6.9223,-1.0152,0;1.7572,11.0129,0;-2.5995,1.4976,0;.0104,6.0181,0;-3.3206,-2.2366,0;2.8838,8.5096,0;-2.818,-3.1012,0;3.8838,8.5067,0;-3.8231,-1.3721,0;1.8838,8.5126,0;2.5981,-.505,0;4.9935,2.144,0;-2.3155,-3.9657,0;4.8837,8.5037,0;-4.3257,-.5075,0;.8838,8.5155,0;1.7328,-.0038,0;4.1268,2.6428,0;3.4634,-1.0063,0;5.8603,1.6453,0;-1.8129,-4.8302,0;5.8837,8.5008,0;-3.4611,-.005,0;.8808,7.5155,0;-4.3316,1.4925,0;-.8512,7.5206,0;-5.1873,-2.0101,0;.0222,10.0181,0;-1.735,2.0001,0;.0074,5.0181,0;-6.0577,-.5126,0;1.7542,10.0129,0;0,3.0104,0;0,-.5,0;3.0401,4.7656,0;-1.3001,.2469,0;1.7432,5.5181,0;1.3012,1.7514,0;1.7409,2.513,0;1.8014,1.1122,0;2.6667,.6109,0;2.4847,1.2942,0;1.6642,-1.1197,0;.9809,-1.3017,0;.7989,-.6184,0;4.1922,3.7589,0;5.0589,3.2601,0;4.8749,3.9429,0;4.0614,1.5266,0;3.3787,1.3426,0;3.1947,2.0254,0;4.0781,-1.9402,0;4.5793,-1.0749,0;4.7613,-1.7582,0;4.3973,-.3916,0;3.532,.1097,0;4.2153,.2917,0;2.5295,-1.6209,0;3.3948,-2.1222,0;2.7115,-2.3042,0;6.9764,1.5799,0;6.4777,.7132,0;7.1604,.8972,0;5.7949,.5292,0;4.9282,1.0279,0;5.1122,.3452,0;5.9257,2.7614,0;6.7924,2.2627,0;6.6084,2.9454,0;-7.1736,-.5829,0;-6.671,-1.4474,0;-7.3545,-1.2665,0;2.2572,11.0115,0;1.2572,11.0144,0;1.7586,11.5129,0;-2.8508,1.9299,0;-2.3483,1.0653,0;-.4896,6.0196,0;.5104,6.0166,0;-3.7529,-2.4879,0;-2.8883,-1.9853,0;2.8852,9.0096,0;2.8823,8.0096,0;-3.2503,-3.3524,0;-2.3858,-2.8499,0;3.8852,9.0067,0;3.8823,8.0067,0;-4.2554,-1.6233,0;-3.3909,-1.1208,0;1.8852,9.0126,0;1.8823,8.0126,0;2.3475,-.9377,0;2.8487,-.0724,0;5.2429,2.5774,0;4.7442,1.7107,0;-1.8832,-3.7144,0;-2.7477,-4.217,0;4.8852,9.0037,0;4.8823,8.0037,0;-4.577,-.0752,0;.3838,8.517,0;-1.3129,-4.8288,0;-2.0616,-5.264,0;6.135,8.933,0;6.1325,8.067,0;-3.0274,-.2537,0;1.3131,7.2642,0;
Duplicates	CHEMBL5196776_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196776_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196776_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196776_p0.sdf