CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188244_s0_p0 (2530207)

Formula C₃₆H₅₇N₁₅O₆

MW 795.94

InChIKey UUDXTFLGGDWHLA-DYXWPPFYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 114

Number_Heavy_Atoms 57

Number_Rings 2

Number_Bonds 115

Rotat_Bonds 31

Unbranched_Chain 5

Chiral_Centers 3

ONatoms 21

HB_Donor 11

HB_Acceptor 4

OpenEye_HB_Donors 19

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 15

Lipinski_HB_Acceptors 21

Lipinski_Violations 3

XLogP3 0

XLogP -2.96

logP 4.6393

PSA 370.43

MR 214.288

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.70235

PM7_Total_Energy_ev -9752.97044

PM7_Electronic_Energy_ev -125501.3122

PM7_Dipole_Debye 5.38153

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.804

PM7_LUMO_Energy_ev -0.701

PM7_COSMO_Area_square_ang 725.65

PM7_COSMO_Volue_cubic_ang 1004.35

PM7_Electron_Affinity_ev 0.701

PM7_Ionization_Energy_ev 8.804

PM7_Energy_Gap_ev 8.103

PM7_Global_Hardness_ev 4.0515

PM7_Global_Softness_ev 0.2468221646303838

PM7_Chemical_Potential_ev -4.7525

PM7_Electronigativity_ev 4.7525

PM7_Back_Donation_Energy_ev -1.012875

PM7_Electrophilicity_ev 2.7873943292607675

OPENEYE_Name (2~{S})-~{N}-[(1~{S})-1-[(4-carbamimidoylphenyl)methylcarbamoyl]-4-guanidinooxy-butyl]-2-[[(2~{S})-2-[[2-[4-(guanidinomethyl)phenyl]acetyl]amino]-5-guanidinooxy-pentanoyl]amino]-3,3-dimethyl-butanamide

SMILES c1cc(ccc1C(=N)N)CNC(=O)C(CCCONC(=N)N)NC(=O)C(C(C)(C)C)NC(=O)C(CCCONC(=N)N)NC(=O)Cc2ccc(cc2)CNC(=N)N

Canonical_SMILES NC(=N)NOCCC[C@@H](C(=O)N[C@@H](C(C)(C)C)C(=O)N[C@H](C(=O)NCc1ccc(cc1)C(=N)N)CCCONC(=N)N)NC(=O)Cc1ccc(cc1)CNC(=N)N

InChI 1/C36H57N15O6/c1-36(2,3)28(32(55)48-25(6-4-16-56-50-34(41)42)30(53)45-19-23-12-14-24(15-13-23)29(37)38)49-31(54)26(7-5-17-57-51-35(43)44)47-27(52)18-21-8-10-22(11-9-21)20-46-33(39)40/h8-15,25-26,28H,4-7,16-20H2,1-3H3,(H3,37,38)(H,45,53)(H,47,52)(H,48,55)(H,49,54)(H4,39,40,46)(H4,41,42,50)(H4,43,44,51)/f/h37,39,41,43,45-51H,38,40,42,44H2

InChI_3D 1S/C36H57N15O6/c1-36(2,3)28(32(55)48-25(6-4-16-56-50-34(41)42)30(53)45-19-23-12-14-24(15-13-23)29(37)38)49-31(54)26(7-5-17-57-51-35(43)44)47-27(52)18-21-8-10-22(11-9-21)20-46-33(39)40/h8-15,25-26,28H,4-7,16-20H2,1-3H3,(H3,37,38)(H,45,53)(H,47,52)(H,48,55)(H,49,54)(H4,39,40,46)(H4,41,42,50)(H4,43,44,51)/t25-,26-,28+/m0/s1

AuxInfo 1/1/N:21,22,23,27,28,29,30,5,6,7,8,3,4,1,2,31,32,24,25,26,10,12,11,9,33,34,14,35,13,15,16,17,18,19,20,36,37,41,38,42,39,43,40,44,45,49,46,47,48,50,51,52,53,54,55,56,57/E:(1,2,3)(8,9)(10,11)(12,13)(14,15)(37,38)(39,40)(41,42)(43,44)/F:m/E:(1,2,3)(8,9)(10,11)(12,13)(14,15)/rA:114cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s5d6;s3d4;s7d8;s9;;;;;;;;;;;s10s14;s11;s12;;;s27;s28;s27;s28;s15s29;s16s30;s17;s21s22s23s35;w13;w18;w19;w20;s13;s18;s19;s20;s15s25;s14s34;s17s33;s16s35;s18s26;s19;s20;d14;d15;d16;d17;s31s50;s32s51;s1;s2;s3;s4;s5;s6;s7;s8;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s35;s37;s38;s39;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s46;s47;s48;s49;s50;s51;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.9612,10.6085,0;-3.8287,9.1059,0;-3.8317,11.1111,0;-4.6992,9.6085,0;;-2.9641,9.6085,0;0,2.0104,0;-4.7052,10.6137,0;0,-1,0;-1.2321,8.6085,0;.866,4.5104,0;.5,6.6085,0;1.7321,5.7425,0;-6.4372,12.6137,0;6.9282,2.0104,0;-3.866,2.7783,0;3.232,8.3405,0;3.5981,6.9745,0;1.866,7.9745,0;-2.0981,9.1085,0;0,3.0104,0;-5.5712,11.1137,0;3.4641,3.0104,0;-1.366,5.3764,0;2.5981,3.5104,0;-.866,6.2424,0;4.3301,2.5104,0;-1.866,4.5104,0;1.7321,4.0104,0;-.366,7.1085,0;2.232,6.6085,0;2.732,7.4745,0;-.866,-1.5,0;-7.3032,13.1137,0;6.9282,1.0104,0;-3.366,1.9123,0;.866,-1.5,0;-5.5712,13.1137,0;7.7942,2.5104,0;-4.866,2.7783,0;0,4.0104,0;-1.2321,7.6085,0;2.2321,4.8764,0;1.366,7.1085,0;-6.4372,11.6137,0;6.0622,2.5104,0;-3.366,3.6444,0;-.366,9.1085,0;.866,5.5104,0;.5,5.6085,0;.7321,5.7425,0;5.1962,2.0104,0;-2.366,3.6444,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.5278,10.8579,0;-3.828,8.6059,0;-3.8303,11.6111,0;-5.1315,9.3573,0;2.799,8.5905,0;3.6651,8.0905,0;3.482,8.7735,0;3.3481,6.5415,0;3.8481,7.4075,0;4.0311,6.7245,0;1.616,7.5415,0;2.116,8.4075,0;1.433,8.2245,0;-1.8481,9.5415,0;-2.3481,8.6755,0;.5,3.0104,0;-.5,3.0104,0;-5.3212,11.5467,0;-5.8212,10.6807,0;3.7141,3.4434,0;3.2141,2.5774,0;-.933,5.1264,0;-1.799,5.6264,0;2.3481,3.0774,0;2.8481,3.9434,0;-1.299,6.4924,0;-.433,5.9924,0;4.0801,2.0774,0;4.5801,2.9434,0;-1.433,4.2604,0;-2.299,4.7604,0;1.4821,3.5774,0;-.116,7.5415,0;2.6651,6.3585,0;-.866,-2,0;-7.7362,12.8637,0;6.4952,.7604,0;-2.866,1.9123,0;1.299,-1.25,0;.866,-2,0;-5.5712,13.6137,0;-5.1382,12.8637,0;8.2272,2.2604,0;7.7942,3.0104,0;-5.116,3.2114,0;-5.116,2.3453,0;-.433,4.2604,0;-1.6651,7.3585,0;2.7321,4.8764,0;1.366,7.6085,0;-6.8702,11.3637,0;6.0622,3.0104,0;-3.616,4.0774,0;

Duplicates CHEMBL5188244_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188244_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188244_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188244_s0_p0.sdf

Formula	C₃₆H₅₇N₁₅O₆
MW	795.94
InChIKey	UUDXTFLGGDWHLA-DYXWPPFYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	114
Number_Heavy_Atoms	57
Number_Rings	2
Number_Bonds	115
Rotat_Bonds	31
Unbranched_Chain	5
Chiral_Centers	3
ONatoms	21
HB_Donor	11
HB_Acceptor	4
OpenEye_HB_Donors	19
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	15
Lipinski_HB_Acceptors	21
Lipinski_Violations	3
XLogP3	0
XLogP	-2.96
logP	4.6393
PSA	370.43
MR	214.288
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.70235
PM7_Total_Energy_ev	-9752.97044
PM7_Electronic_Energy_ev	-125501.3122
PM7_Dipole_Debye	5.38153
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.804
PM7_LUMO_Energy_ev	-0.701
PM7_COSMO_Area_square_ang	725.65
PM7_COSMO_Volue_cubic_ang	1004.35
PM7_Electron_Affinity_ev	0.701
PM7_Ionization_Energy_ev	8.804
PM7_Energy_Gap_ev	8.103
PM7_Global_Hardness_ev	4.0515
PM7_Global_Softness_ev	0.2468221646303838
PM7_Chemical_Potential_ev	-4.7525
PM7_Electronigativity_ev	4.7525
PM7_Back_Donation_Energy_ev	-1.012875
PM7_Electrophilicity_ev	2.7873943292607675
OPENEYE_Name	(2~{S})-~{N}-[(1~{S})-1-[(4-carbamimidoylphenyl)methylcarbamoyl]-4-guanidinooxy-butyl]-2-[[(2~{S})-2-[[2-[4-(guanidinomethyl)phenyl]acetyl]amino]-5-guanidinooxy-pentanoyl]amino]-3,3-dimethyl-butanamide
SMILES	c1cc(ccc1C(=N)N)CNC(=O)C(CCCONC(=N)N)NC(=O)C(C(C)(C)C)NC(=O)C(CCCONC(=N)N)NC(=O)Cc2ccc(cc2)CNC(=N)N
Canonical_SMILES	NC(=N)NOCCC[C@@H](C(=O)N[C@@H](C(C)(C)C)C(=O)N[C@H](C(=O)NCc1ccc(cc1)C(=N)N)CCCONC(=N)N)NC(=O)Cc1ccc(cc1)CNC(=N)N
InChI	1/C36H57N15O6/c1-36(2,3)28(32(55)48-25(6-4-16-56-50-34(41)42)30(53)45-19-23-12-14-24(15-13-23)29(37)38)49-31(54)26(7-5-17-57-51-35(43)44)47-27(52)18-21-8-10-22(11-9-21)20-46-33(39)40/h8-15,25-26,28H,4-7,16-20H2,1-3H3,(H3,37,38)(H,45,53)(H,47,52)(H,48,55)(H,49,54)(H4,39,40,46)(H4,41,42,50)(H4,43,44,51)/f/h37,39,41,43,45-51H,38,40,42,44H2
InChI_3D	1S/C36H57N15O6/c1-36(2,3)28(32(55)48-25(6-4-16-56-50-34(41)42)30(53)45-19-23-12-14-24(15-13-23)29(37)38)49-31(54)26(7-5-17-57-51-35(43)44)47-27(52)18-21-8-10-22(11-9-21)20-46-33(39)40/h8-15,25-26,28H,4-7,16-20H2,1-3H3,(H3,37,38)(H,45,53)(H,47,52)(H,48,55)(H,49,54)(H4,39,40,46)(H4,41,42,50)(H4,43,44,51)/t25-,26-,28+/m0/s1
AuxInfo	1/1/N:21,22,23,27,28,29,30,5,6,7,8,3,4,1,2,31,32,24,25,26,10,12,11,9,33,34,14,35,13,15,16,17,18,19,20,36,37,41,38,42,39,43,40,44,45,49,46,47,48,50,51,52,53,54,55,56,57/E:(1,2,3)(8,9)(10,11)(12,13)(14,15)(37,38)(39,40)(41,42)(43,44)/F:m/E:(1,2,3)(8,9)(10,11)(12,13)(14,15)/rA:114cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s5d6;s3d4;s7d8;s9;;;;;;;;;;;s10s14;s11;s12;;;s27;s28;s27;s28;s15s29;s16s30;s17;s21s22s23s35;w13;w18;w19;w20;s13;s18;s19;s20;s15s25;s14s34;s17s33;s16s35;s18s26;s19;s20;d14;d15;d16;d17;s31s50;s32s51;s1;s2;s3;s4;s5;s6;s7;s8;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s35;s37;s38;s39;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s46;s47;s48;s49;s50;s51;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.9612,10.6085,0;-3.8287,9.1059,0;-3.8317,11.1111,0;-4.6992,9.6085,0;;-2.9641,9.6085,0;0,2.0104,0;-4.7052,10.6137,0;0,-1,0;-1.2321,8.6085,0;.866,4.5104,0;.5,6.6085,0;1.7321,5.7425,0;-6.4372,12.6137,0;6.9282,2.0104,0;-3.866,2.7783,0;3.232,8.3405,0;3.5981,6.9745,0;1.866,7.9745,0;-2.0981,9.1085,0;0,3.0104,0;-5.5712,11.1137,0;3.4641,3.0104,0;-1.366,5.3764,0;2.5981,3.5104,0;-.866,6.2424,0;4.3301,2.5104,0;-1.866,4.5104,0;1.7321,4.0104,0;-.366,7.1085,0;2.232,6.6085,0;2.732,7.4745,0;-.866,-1.5,0;-7.3032,13.1137,0;6.9282,1.0104,0;-3.366,1.9123,0;.866,-1.5,0;-5.5712,13.1137,0;7.7942,2.5104,0;-4.866,2.7783,0;0,4.0104,0;-1.2321,7.6085,0;2.2321,4.8764,0;1.366,7.1085,0;-6.4372,11.6137,0;6.0622,2.5104,0;-3.366,3.6444,0;-.366,9.1085,0;.866,5.5104,0;.5,5.6085,0;.7321,5.7425,0;5.1962,2.0104,0;-2.366,3.6444,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.5278,10.8579,0;-3.828,8.6059,0;-3.8303,11.6111,0;-5.1315,9.3573,0;2.799,8.5905,0;3.6651,8.0905,0;3.482,8.7735,0;3.3481,6.5415,0;3.8481,7.4075,0;4.0311,6.7245,0;1.616,7.5415,0;2.116,8.4075,0;1.433,8.2245,0;-1.8481,9.5415,0;-2.3481,8.6755,0;.5,3.0104,0;-.5,3.0104,0;-5.3212,11.5467,0;-5.8212,10.6807,0;3.7141,3.4434,0;3.2141,2.5774,0;-.933,5.1264,0;-1.799,5.6264,0;2.3481,3.0774,0;2.8481,3.9434,0;-1.299,6.4924,0;-.433,5.9924,0;4.0801,2.0774,0;4.5801,2.9434,0;-1.433,4.2604,0;-2.299,4.7604,0;1.4821,3.5774,0;-.116,7.5415,0;2.6651,6.3585,0;-.866,-2,0;-7.7362,12.8637,0;6.4952,.7604,0;-2.866,1.9123,0;1.299,-1.25,0;.866,-2,0;-5.5712,13.6137,0;-5.1382,12.8637,0;8.2272,2.2604,0;7.7942,3.0104,0;-5.116,3.2114,0;-5.116,2.3453,0;-.433,4.2604,0;-1.6651,7.3585,0;2.7321,4.8764,0;1.366,7.6085,0;-6.8702,11.3637,0;6.0622,3.0104,0;-3.616,4.0774,0;
Duplicates	CHEMBL5188244_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188244_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188244_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188244_s0_p0.sdf