CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199530_s0_p0 (2542505)

Formula C₃₇H₅₈N₄O₅S

MW 670.95

InChIKey SKPYASUCAAHWJZ-SVXOWFRBNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 105

Number_Heavy_Atoms 47

Number_Rings 2

Number_Bonds 106

Rotat_Bonds 21

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 9

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 7.73

logP 8.8527

PSA 172.06

MR 193.841

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -212.49704

PM7_Total_Energy_ev -7726.438

PM7_Electronic_Energy_ev -95214.56057

PM7_Dipole_Debye 8.31594

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.046

PM7_LUMO_Energy_ev -0.034

PM7_COSMO_Area_square_ang 613.32

PM7_COSMO_Volue_cubic_ang 897.82

PM7_Electron_Affinity_ev 0.034

PM7_Ionization_Energy_ev 8.046

PM7_Energy_Gap_ev 8.012

PM7_Global_Hardness_ev 4.006

PM7_Global_Softness_ev 0.24962556165751373

PM7_Chemical_Potential_ev -4.04

PM7_Electronigativity_ev 4.04

PM7_Back_Donation_Energy_ev -1.0015

PM7_Electrophilicity_ev 2.037144283574638

OPENEYE_Name methyl (2~{S})-5-guanidino-2-[[2-[2-[2-hydroxy-5-(1,1,3,3-tetramethylbutyl)phenyl]sulfanyl-4-(1,1,3,3-tetramethylbutyl)phenoxy]acetyl]amino]pentanoate

SMILES c1cc(c(cc1C(C)(C)CC(C)(C)C)Sc2cc(ccc2OCC(=O)NC(C(=O)OC)CCCNC(=N)N)C(C)(C)CC(C)(C)C)O

Canonical_SMILES COC(=O)[C@@H](NC(=O)COc1ccc(cc1Sc1cc(ccc1O)C(CC(C)(C)C)(C)C)C(CC(C)(C)C)(C)C)CCCNC(=N)N

InChI 1/C37H58N4O5S/c1-34(2,3)22-36(7,8)24-14-16-27(42)29(19-24)47-30-20-25(37(9,10)23-35(4,5)6)15-17-28(30)46-21-31(43)41-26(32(44)45-11)13-12-18-40-33(38)39/h14-17,19-20,26,42H,12-13,18,21-23H2,1-11H3,(H,41,43)(H4,38,39,40)/f/h38,40-41H,39H2

InChI_3D 1S/C37H58N4O5S/c1-34(2,3)22-36(7,8)24-14-16-27(42)29(19-24)47-30-20-25(37(9,10)23-35(4,5)6)15-17-28(30)46-21-31(43)41-26(32(44)45-11)13-12-18-40-33(38)39/h14-17,19-20,26,42H,12-13,18,21-23H2,1-11H3,(H,41,43)(H4,38,39,40)/t26-/m0/s1

AuxInfo 1/1/N:20,21,22,23,24,25,16,17,18,19,26,28,29,1,2,3,4,32,5,6,27,30,31,7,8,33,9,10,11,12,13,14,15,36,37,34,35,38,39,41,40,44,42,43,46,45,47/E:(1,2,3)(4,5,6)(7,8)(9,10)(38,39)/F:m/E:(1,2,3)(4,5,6)(7,8)(9,10)/rA:105cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;;;;;;;;;;;;;;;s13;;s28;;;s28;s14s29;s7s16s17s30;s8s18s19s31;s20s21s22s30;s23s24s25s31;w15;s15;s13s33;s15s32;d13;d14;s9;s10s27;s14s26;s11s12;s1;s2;s3;s4;s5;s6;s16;s16;s16;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;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s38;s39;s39;s40;s41;s44;/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;.0133,7.0181,0;.8867,9.5155,0;5.3812,7.6362,0;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;1.7572,11.0129,0;.0104,6.0181,0;2.8838,8.5096,0;1.8838,8.5126,0;2.5981,-.505,0;4.9935,2.144,0;3.8838,8.5067,0;.8838,8.5155,0;1.7328,-.0038,0;4.1268,2.6428,0;3.4634,-1.0063,0;5.8603,1.6453,0;4.8786,6.7717,0;6.3812,7.6333,0;.8808,7.5155,0;4.8837,8.5037,0;-.8512,7.5206,0;.0222,10.0181,0;-1.735,2.0001,0;.0074,5.0181,0;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;2.2572,11.0115,0;1.2572,11.0144,0;1.7586,11.5129,0;-.4896,6.0196,0;.5104,6.0166,0;2.8823,8.0096,0;2.8852,9.0096,0;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;3.8823,8.0067,0;3.8852,9.0067,0;.3838,8.517,0;4.3786,6.7731,0;6.6299,7.1995,0;6.6325,8.0655,0;1.3131,7.2642,0;5.135,8.936,0;-2.1673,1.7489,0;

Duplicates CHEMBL5199530_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199530_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199530_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199530_s0_p0.sdf

Formula	C₃₇H₅₈N₄O₅S
MW	670.95
InChIKey	SKPYASUCAAHWJZ-SVXOWFRBNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	105
Number_Heavy_Atoms	47
Number_Rings	2
Number_Bonds	106
Rotat_Bonds	21
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	9
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	7.73
logP	8.8527
PSA	172.06
MR	193.841
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-212.49704
PM7_Total_Energy_ev	-7726.438
PM7_Electronic_Energy_ev	-95214.56057
PM7_Dipole_Debye	8.31594
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.046
PM7_LUMO_Energy_ev	-0.034
PM7_COSMO_Area_square_ang	613.32
PM7_COSMO_Volue_cubic_ang	897.82
PM7_Electron_Affinity_ev	0.034
PM7_Ionization_Energy_ev	8.046
PM7_Energy_Gap_ev	8.012
PM7_Global_Hardness_ev	4.006
PM7_Global_Softness_ev	0.24962556165751373
PM7_Chemical_Potential_ev	-4.04
PM7_Electronigativity_ev	4.04
PM7_Back_Donation_Energy_ev	-1.0015
PM7_Electrophilicity_ev	2.037144283574638
OPENEYE_Name	methyl (2~{S})-5-guanidino-2-[[2-[2-[2-hydroxy-5-(1,1,3,3-tetramethylbutyl)phenyl]sulfanyl-4-(1,1,3,3-tetramethylbutyl)phenoxy]acetyl]amino]pentanoate
SMILES	c1cc(c(cc1C(C)(C)CC(C)(C)C)Sc2cc(ccc2OCC(=O)NC(C(=O)OC)CCCNC(=N)N)C(C)(C)CC(C)(C)C)O
Canonical_SMILES	COC(=O)[C@@H](NC(=O)COc1ccc(cc1Sc1cc(ccc1O)C(CC(C)(C)C)(C)C)C(CC(C)(C)C)(C)C)CCCNC(=N)N
InChI	1/C37H58N4O5S/c1-34(2,3)22-36(7,8)24-14-16-27(42)29(19-24)47-30-20-25(37(9,10)23-35(4,5)6)15-17-28(30)46-21-31(43)41-26(32(44)45-11)13-12-18-40-33(38)39/h14-17,19-20,26,42H,12-13,18,21-23H2,1-11H3,(H,41,43)(H4,38,39,40)/f/h38,40-41H,39H2
InChI_3D	1S/C37H58N4O5S/c1-34(2,3)22-36(7,8)24-14-16-27(42)29(19-24)47-30-20-25(37(9,10)23-35(4,5)6)15-17-28(30)46-21-31(43)41-26(32(44)45-11)13-12-18-40-33(38)39/h14-17,19-20,26,42H,12-13,18,21-23H2,1-11H3,(H,41,43)(H4,38,39,40)/t26-/m0/s1
AuxInfo	1/1/N:20,21,22,23,24,25,16,17,18,19,26,28,29,1,2,3,4,32,5,6,27,30,31,7,8,33,9,10,11,12,13,14,15,36,37,34,35,38,39,41,40,44,42,43,46,45,47/E:(1,2,3)(4,5,6)(7,8)(9,10)(38,39)/F:m/E:(1,2,3)(4,5,6)(7,8)(9,10)/rA:105cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;;;;;;;;;;;;;;;s13;;s28;;;s28;s14s29;s7s16s17s30;s8s18s19s31;s20s21s22s30;s23s24s25s31;w15;s15;s13s33;s15s32;d13;d14;s9;s10s27;s14s26;s11s12;s1;s2;s3;s4;s5;s6;s16;s16;s16;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;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s38;s39;s39;s40;s41;s44;/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;.0133,7.0181,0;.8867,9.5155,0;5.3812,7.6362,0;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;1.7572,11.0129,0;.0104,6.0181,0;2.8838,8.5096,0;1.8838,8.5126,0;2.5981,-.505,0;4.9935,2.144,0;3.8838,8.5067,0;.8838,8.5155,0;1.7328,-.0038,0;4.1268,2.6428,0;3.4634,-1.0063,0;5.8603,1.6453,0;4.8786,6.7717,0;6.3812,7.6333,0;.8808,7.5155,0;4.8837,8.5037,0;-.8512,7.5206,0;.0222,10.0181,0;-1.735,2.0001,0;.0074,5.0181,0;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;2.2572,11.0115,0;1.2572,11.0144,0;1.7586,11.5129,0;-.4896,6.0196,0;.5104,6.0166,0;2.8823,8.0096,0;2.8852,9.0096,0;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;3.8823,8.0067,0;3.8852,9.0067,0;.3838,8.517,0;4.3786,6.7731,0;6.6299,7.1995,0;6.6325,8.0655,0;1.3131,7.2642,0;5.135,8.936,0;-2.1673,1.7489,0;
Duplicates	CHEMBL5199530_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199530_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199530_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199530_s0_p0.sdf