CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189844_s0_p0 (2531977)

Formula C₃₅H₅₅N₁₅O₄

MW 749.92

InChIKey CHKMUIDNRIFDED-CIKFBUPVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 109

Number_Heavy_Atoms 54

Number_Rings 2

Number_Bonds 110

Rotat_Bonds 29

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 19

HB_Donor 11

HB_Acceptor 4

OpenEye_HB_Donors 19

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 15

Lipinski_HB_Acceptors 19

Lipinski_Violations 3

XLogP3 0

XLogP -3.39

logP 4.386

PSA 351.97

MR 207.571

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -87.92118

PM7_Total_Energy_ev -9015.62817

PM7_Electronic_Energy_ev -114250.99786

PM7_Dipole_Debye 5.95944

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.265

PM7_LUMO_Energy_ev -0.769

PM7_COSMO_Area_square_ang 678.9

PM7_COSMO_Volue_cubic_ang 951.03

PM7_Electron_Affinity_ev 0.769

PM7_Ionization_Energy_ev 8.265

PM7_Energy_Gap_ev 7.496

PM7_Global_Hardness_ev 3.748

PM7_Global_Softness_ev 0.26680896478121663

PM7_Chemical_Potential_ev -4.517

PM7_Electronigativity_ev 4.517

PM7_Back_Donation_Energy_ev -0.937

PM7_Electrophilicity_ev 2.7218902081109926

OPENEYE_Name (2~{S})-~{N}-[(1~{S})-1-[[(1~{S})-1-[(4-carbamimidoylphenyl)methylcarbamoyl]-4-guanidino-butyl]carbamoyl]-2-methyl-propyl]-5-guanidino-2-[[2-[4-(guanidinomethyl)phenyl]acetyl]amino]pentanamide

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

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

InChI 1/C35H55N15O4/c1-20(2)28(32(54)49-25(5-3-15-44-33(38)39)30(52)46-18-23-11-13-24(14-12-23)29(36)37)50-31(53)26(6-4-16-45-34(40)41)48-27(51)17-21-7-9-22(10-8-21)19-47-35(42)43/h7-14,20,25-26,28H,3-6,15-19H2,1-2H3,(H3,36,37)(H,46,52)(H,48,51)(H,49,54)(H,50,53)(H4,38,39,44)(H4,40,41,45)(H4,42,43,47)/f/h36,38,40,42,44-50H,37,39,41,43H2

InChI_3D 1S/C35H55N15O4/c1-20(2)28(32(54)49-25(5-3-15-44-33(38)39)30(52)46-18-23-11-13-24(14-12-23)29(36)37)50-31(53)26(6-4-16-45-34(40)41)48-27(51)17-21-7-9-22(10-8-21)19-47-35(42)43/h7-14,20,25-26,28H,3-6,15-19H2,1-2H3,(H3,36,37)(H,46,52)(H,48,51)(H,49,54)(H,50,53)(H4,38,39,44)(H4,40,41,45)(H4,42,43,47)/t25-,26-,28-/m0/s1

AuxInfo 1/1/N:21,22,26,27,28,29,5,6,7,8,3,4,1,2,30,31,23,24,25,35,10,12,11,9,32,33,14,34,13,15,16,17,19,20,18,36,40,38,42,39,43,37,41,49,50,44,48,45,46,47,51,52,53,54/E:(1,2)(7,8)(9,10)(11,12)(13,14)(36,37)(38,39)(40,41)(42,43)/F:m/E:(1,2)(7,8)(9,10)(11,12)(13,14)/rA:109cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s5d6;s3d4;s7d8;s9;;;;;;;;;;s10s14;s11;s12;;;s26;s27;s26;s27;s15s28;s16s29;s17;s21s22s34;w13;w18;w19;w20;s13;s18;s19;s20;s15s24;s14s33;s17s32;s16s34;s18s25;s19s30;s20s31;d14;d15;d16;d17;s1;s2;s3;s4;s5;s6;s7;s8;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s45;s46;s47;s48;s49;s50;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.5996,12.24,0;.1354,12.24,0;-1.5996,13.2452,0;.1354,13.2452,0;;-.7321,11.7425,0;0,2.0104,0;-.7321,13.7529,0;0,-1,0;-.7321,9.7425,0;-.866,4.5104,0;-1.5981,7.2425,0;-1.7321,5.7425,0;-1.5981,16.2529,0;-6.0622,2.5104,0;-6.0981,7.3764,0;.2679,6.7425,0;1.2679,5.7425,0;-.7321,10.7425,0;0,3.0104,0;-.7321,14.7529,0;-3.4641,3.0104,0;-3.5981,8.2425,0;-2.5981,3.5104,0;-2.5981,8.2425,0;-4.3301,2.5104,0;-4.5981,8.2425,0;-1.7321,4.0104,0;-1.5981,8.2425,0;-.7321,5.7425,0;.2679,5.7425,0;-.866,-1.5,0;-2.4641,15.7529,0;-6.0622,3.5104,0;-5.5981,6.5104,0;.866,-1.5,0;-1.5981,17.2529,0;-6.9282,2.0104,0;-7.0981,7.3764,0;0,4.0104,0;-1.5981,9.2425,0;-2.2321,4.8764,0;-.7321,6.7425,0;-.7321,15.7529,0;-5.1962,2.0104,0;-5.5981,8.2425,0;.134,9.2425,0;-.866,5.5104,0;-2.4641,6.7425,0;-2.2321,6.6085,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.0322,11.9893,0;.5681,11.9893,0;-2.0333,13.4939,0;.5692,13.4939,0;-.2321,6.7425,0;.7679,6.7425,0;.2679,7.2425,0;1.2679,6.2425,0;1.2679,5.2425,0;1.7679,5.7425,0;-1.2321,10.7425,0;-.2321,10.7425,0;-.5,3.0104,0;.5,3.0104,0;-1.2321,14.7529,0;-.2321,14.7529,0;-3.7141,3.4434,0;-3.2141,2.5774,0;-3.5981,7.7425,0;-3.5981,8.7425,0;-2.3481,3.0774,0;-2.8481,3.9434,0;-2.5981,8.7425,0;-2.5981,7.7425,0;-4.5801,2.9434,0;-4.0801,2.0774,0;-4.5981,7.7425,0;-4.5981,8.7425,0;-1.4821,3.5774,0;-1.0981,8.2425,0;-.7321,5.2425,0;.2679,5.2425,0;-1.299,-1.25,0;-2.4641,15.2529,0;-5.6292,3.7604,0;-5.0981,6.5104,0;1.299,-1.25,0;.866,-2,0;-2.0311,17.5029,0;-1.1651,17.5029,0;-7.3612,2.2604,0;-6.9282,1.5104,0;-7.3481,7.8094,0;-7.3481,6.9434,0;.433,4.2604,0;-2.0311,9.4925,0;-2.7321,4.8764,0;-.299,6.9925,0;-.299,16.0029,0;-5.1962,1.5104,0;-5.8481,8.6755,0;

Duplicates CHEMBL5189844_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189844_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189844_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189844_s0_p0.sdf

Formula	C₃₅H₅₅N₁₅O₄
MW	749.92
InChIKey	CHKMUIDNRIFDED-CIKFBUPVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	109
Number_Heavy_Atoms	54
Number_Rings	2
Number_Bonds	110
Rotat_Bonds	29
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	19
HB_Donor	11
HB_Acceptor	4
OpenEye_HB_Donors	19
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	15
Lipinski_HB_Acceptors	19
Lipinski_Violations	3
XLogP3	0
XLogP	-3.39
logP	4.386
PSA	351.97
MR	207.571
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-87.92118
PM7_Total_Energy_ev	-9015.62817
PM7_Electronic_Energy_ev	-114250.99786
PM7_Dipole_Debye	5.95944
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.265
PM7_LUMO_Energy_ev	-0.769
PM7_COSMO_Area_square_ang	678.9
PM7_COSMO_Volue_cubic_ang	951.03
PM7_Electron_Affinity_ev	0.769
PM7_Ionization_Energy_ev	8.265
PM7_Energy_Gap_ev	7.496
PM7_Global_Hardness_ev	3.748
PM7_Global_Softness_ev	0.26680896478121663
PM7_Chemical_Potential_ev	-4.517
PM7_Electronigativity_ev	4.517
PM7_Back_Donation_Energy_ev	-0.937
PM7_Electrophilicity_ev	2.7218902081109926
OPENEYE_Name	(2~{S})-~{N}-[(1~{S})-1-[[(1~{S})-1-[(4-carbamimidoylphenyl)methylcarbamoyl]-4-guanidino-butyl]carbamoyl]-2-methyl-propyl]-5-guanidino-2-[[2-[4-(guanidinomethyl)phenyl]acetyl]amino]pentanamide
SMILES	c1cc(ccc1C(=N)N)CNC(=O)C(CCCNC(=N)N)NC(=O)C(C(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)Cc2ccc(cc2)CNC(=N)N
Canonical_SMILES	NC(=N)NCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCc1ccc(cc1)C(=N)N)CCCNC(=N)N)C(C)C)NC(=O)Cc1ccc(cc1)CNC(=N)N
InChI	1/C35H55N15O4/c1-20(2)28(32(54)49-25(5-3-15-44-33(38)39)30(52)46-18-23-11-13-24(14-12-23)29(36)37)50-31(53)26(6-4-16-45-34(40)41)48-27(51)17-21-7-9-22(10-8-21)19-47-35(42)43/h7-14,20,25-26,28H,3-6,15-19H2,1-2H3,(H3,36,37)(H,46,52)(H,48,51)(H,49,54)(H,50,53)(H4,38,39,44)(H4,40,41,45)(H4,42,43,47)/f/h36,38,40,42,44-50H,37,39,41,43H2
InChI_3D	1S/C35H55N15O4/c1-20(2)28(32(54)49-25(5-3-15-44-33(38)39)30(52)46-18-23-11-13-24(14-12-23)29(36)37)50-31(53)26(6-4-16-45-34(40)41)48-27(51)17-21-7-9-22(10-8-21)19-47-35(42)43/h7-14,20,25-26,28H,3-6,15-19H2,1-2H3,(H3,36,37)(H,46,52)(H,48,51)(H,49,54)(H,50,53)(H4,38,39,44)(H4,40,41,45)(H4,42,43,47)/t25-,26-,28-/m0/s1
AuxInfo	1/1/N:21,22,26,27,28,29,5,6,7,8,3,4,1,2,30,31,23,24,25,35,10,12,11,9,32,33,14,34,13,15,16,17,19,20,18,36,40,38,42,39,43,37,41,49,50,44,48,45,46,47,51,52,53,54/E:(1,2)(7,8)(9,10)(11,12)(13,14)(36,37)(38,39)(40,41)(42,43)/F:m/E:(1,2)(7,8)(9,10)(11,12)(13,14)/rA:109cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s5d6;s3d4;s7d8;s9;;;;;;;;;;s10s14;s11;s12;;;s26;s27;s26;s27;s15s28;s16s29;s17;s21s22s34;w13;w18;w19;w20;s13;s18;s19;s20;s15s24;s14s33;s17s32;s16s34;s18s25;s19s30;s20s31;d14;d15;d16;d17;s1;s2;s3;s4;s5;s6;s7;s8;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s45;s46;s47;s48;s49;s50;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.5996,12.24,0;.1354,12.24,0;-1.5996,13.2452,0;.1354,13.2452,0;;-.7321,11.7425,0;0,2.0104,0;-.7321,13.7529,0;0,-1,0;-.7321,9.7425,0;-.866,4.5104,0;-1.5981,7.2425,0;-1.7321,5.7425,0;-1.5981,16.2529,0;-6.0622,2.5104,0;-6.0981,7.3764,0;.2679,6.7425,0;1.2679,5.7425,0;-.7321,10.7425,0;0,3.0104,0;-.7321,14.7529,0;-3.4641,3.0104,0;-3.5981,8.2425,0;-2.5981,3.5104,0;-2.5981,8.2425,0;-4.3301,2.5104,0;-4.5981,8.2425,0;-1.7321,4.0104,0;-1.5981,8.2425,0;-.7321,5.7425,0;.2679,5.7425,0;-.866,-1.5,0;-2.4641,15.7529,0;-6.0622,3.5104,0;-5.5981,6.5104,0;.866,-1.5,0;-1.5981,17.2529,0;-6.9282,2.0104,0;-7.0981,7.3764,0;0,4.0104,0;-1.5981,9.2425,0;-2.2321,4.8764,0;-.7321,6.7425,0;-.7321,15.7529,0;-5.1962,2.0104,0;-5.5981,8.2425,0;.134,9.2425,0;-.866,5.5104,0;-2.4641,6.7425,0;-2.2321,6.6085,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.0322,11.9893,0;.5681,11.9893,0;-2.0333,13.4939,0;.5692,13.4939,0;-.2321,6.7425,0;.7679,6.7425,0;.2679,7.2425,0;1.2679,6.2425,0;1.2679,5.2425,0;1.7679,5.7425,0;-1.2321,10.7425,0;-.2321,10.7425,0;-.5,3.0104,0;.5,3.0104,0;-1.2321,14.7529,0;-.2321,14.7529,0;-3.7141,3.4434,0;-3.2141,2.5774,0;-3.5981,7.7425,0;-3.5981,8.7425,0;-2.3481,3.0774,0;-2.8481,3.9434,0;-2.5981,8.7425,0;-2.5981,7.7425,0;-4.5801,2.9434,0;-4.0801,2.0774,0;-4.5981,7.7425,0;-4.5981,8.7425,0;-1.4821,3.5774,0;-1.0981,8.2425,0;-.7321,5.2425,0;.2679,5.2425,0;-1.299,-1.25,0;-2.4641,15.2529,0;-5.6292,3.7604,0;-5.0981,6.5104,0;1.299,-1.25,0;.866,-2,0;-2.0311,17.5029,0;-1.1651,17.5029,0;-7.3612,2.2604,0;-6.9282,1.5104,0;-7.3481,7.8094,0;-7.3481,6.9434,0;.433,4.2604,0;-2.0311,9.4925,0;-2.7321,4.8764,0;-.299,6.9925,0;-.299,16.0029,0;-5.1962,1.5104,0;-5.8481,8.6755,0;
Duplicates	CHEMBL5189844_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189844_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189844_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189844_s0_p0.sdf