CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198091_s0_p0 (2541005)

Formula C₃₄H₄₄N₆O₅S

MW 648.82

InChIKey RZAUWGVJQTZWAS-HALNIKTKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 90

Number_Heavy_Atoms 46

Number_Rings 4

Number_Bonds 93

Rotat_Bonds 15

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 11

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 3.27

logP 6.7538

PSA 175.09

MR 183.194

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -149.51301

PM7_Total_Energy_ev -7540.84268

PM7_Electronic_Energy_ev -89063.00909

PM7_Dipole_Debye 8.10159

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.199

PM7_LUMO_Energy_ev -0.863

PM7_COSMO_Area_square_ang 568.18

PM7_COSMO_Volue_cubic_ang 805.56

PM7_Electron_Affinity_ev 0.863

PM7_Ionization_Energy_ev 9.199

PM7_Energy_Gap_ev 8.336

PM7_Global_Hardness_ev 4.168

PM7_Global_Softness_ev 0.2399232245681382

PM7_Chemical_Potential_ev -5.031

PM7_Electronigativity_ev 5.031

PM7_Back_Donation_Energy_ev -1.042

PM7_Electrophilicity_ev 3.036343690019194

OPENEYE_Name 1-~{tert}-butyl-3-[1-[(2~{S})-3-(3-carbamimidoylphenyl)-2-[[3-[4-(methoxymethyl)phenyl]phenyl]sulfonylamino]propanoyl]-4-piperidyl]urea

SMILES c1cc(cc(c1)S(=O)(=O)NC(C(=O)N2CCC(CC2)NC(=O)NC(C)(C)C)Cc3cccc(c3)C(=N)N)c4ccc(cc4)COC

Canonical_SMILES COCc1ccc(cc1)c1cccc(c1)S(=O)(=O)N[C@H](C(=O)N1CC[C@H](CC1)NC(=O)NC(C)(C)C)Cc1cccc(c1)C(=N)N

InChI 1/C34H44N6O5S/c1-34(2,3)38-33(42)37-28-15-17-40(18-16-28)32(41)30(20-24-7-5-9-27(19-24)31(35)36)39-46(43,44)29-10-6-8-26(21-29)25-13-11-23(12-14-25)22-45-4/h5-14,19,21,28,30,39H,15-18,20,22H2,1-4H3,(H3,35,36)(H2,37,38,42)/f/h35,37-38H,36H2

InChI_3D 1S/C34H44N6O5S/c1-34(2,3)38-33(42)37-28-15-17-40(18-16-28)32(41)30(20-24-7-5-9-27(19-24)31(35)36)39-46(43,44)29-10-6-8-26(21-29)25-13-11-23(12-14-25)22-45-4/h5-14,19,21,28,30,39H,15-18,20,22H2,1-4H3,(H3,35,36)(H2,37,38,42)/t30-/m0/s1

AuxInfo 1/1/N:27,28,29,30,2,1,7,3,6,10,8,9,4,5,22,23,24,25,12,31,11,32,16,17,13,14,15,26,18,33,19,20,21,34,35,37,38,39,40,36,41,42,43,44,45,46/E:(1,2,3)(11,12)(13,14)(15,16)(17,18)(35,36)(43,44)/F:m/E:(1,2,3)(11,12)(13,14)(15,16)(17,18)(43,44)/CRV:46.6/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;;d2;s2;d4;s5;s1;;;s4d5;s3d11s13;s6d12;s8d9;d7s12;d10s11;s15;;;;;s22;s23;s22s23;;;;;s17;s16;s20s31;s27s28s29;w19;s20s24s25;s19;s21s26;s21s34;s33;d20;d21;;;s30s32;s18s40d43d44;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s35;s37;s37;s38;s39;s40;/rC:-3.1469,5.2439,0;4.342,4.5156,0;-3.6444,4.3764,0;-4.6482,2.648,0;-3.1469,1.7783,0;4.3391,5.5156,0;3.4715,4.013,0;-5.152,1.7782,0;-3.6507,.9085,0;-2.1417,5.2439,0;-2.1417,3.5089,0;2.604,5.5155,0;-3.6481,2.6436,0;-3.1469,3.5089,0;3.4745,6.0181,0;-4.6559,.904,0;2.5981,4.5104,0;-1.634,4.3764,0;3.476,7.0181,0;0,3.0104,0;2.1086,-1.169,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;4.7206,-1.5902,0;3.5629,-.778,0;3.9083,-2.7479,0;-6.1596,-1.6919,0;1.7321,4.0104,0;-5.1571,.0387,0;.866,3.5104,0;3.7356,-1.7629,0;4.3427,7.5169,0;0,2.0104,0;2.6107,7.5194,0;1.1236,-1.3417,0;2.7506,-1.9356,0;.366,4.3764,0;-.866,3.5104,0;2.4515,-.2296,0;-.634,5.3764,0;-.634,3.3764,0;-5.6584,-.8266,0;-.634,4.3764,0;-3.3975,5.6766,0;4.7754,4.2662,0;-4.1444,4.3764,0;-4.8969,3.0817,0;-2.6469,1.7783,0;4.7721,5.7656,0;3.473,3.513,0;-5.652,1.7804,0;-3.4001,.4759,0;-1.893,5.6777,0;-1.893,3.0752,0;2.1717,5.7668,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;4.8069,-2.0827,0;4.6342,-1.0978,0;5.213,-1.5039,0;4.0554,-.6916,0;3.0704,-.8643,0;3.4765,-.2855,0;3.4158,-2.8343,0;4.4008,-2.6616,0;3.9946,-3.2404,0;-6.5923,-1.4412,0;-5.727,-1.9425,0;-6.4103,-2.1245,0;1.9821,3.5774,0;1.4821,4.4434,0;-5.5898,.2894,0;-4.7245,-.2119,0;1.116,3.0774,0;4.3435,8.0169,0;2.1773,7.27,0;2.6114,8.0194,0;.9521,-1.8113,0;2.5791,-2.4053,0;.616,4.8094,0;

Duplicates CHEMBL5198091_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198091_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198091_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198091_s0_p0.sdf

Formula	C₃₄H₄₄N₆O₅S
MW	648.82
InChIKey	RZAUWGVJQTZWAS-HALNIKTKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	90
Number_Heavy_Atoms	46
Number_Rings	4
Number_Bonds	93
Rotat_Bonds	15
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	11
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	3.27
logP	6.7538
PSA	175.09
MR	183.194
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-149.51301
PM7_Total_Energy_ev	-7540.84268
PM7_Electronic_Energy_ev	-89063.00909
PM7_Dipole_Debye	8.10159
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.199
PM7_LUMO_Energy_ev	-0.863
PM7_COSMO_Area_square_ang	568.18
PM7_COSMO_Volue_cubic_ang	805.56
PM7_Electron_Affinity_ev	0.863
PM7_Ionization_Energy_ev	9.199
PM7_Energy_Gap_ev	8.336
PM7_Global_Hardness_ev	4.168
PM7_Global_Softness_ev	0.2399232245681382
PM7_Chemical_Potential_ev	-5.031
PM7_Electronigativity_ev	5.031
PM7_Back_Donation_Energy_ev	-1.042
PM7_Electrophilicity_ev	3.036343690019194
OPENEYE_Name	1-~{tert}-butyl-3-[1-[(2~{S})-3-(3-carbamimidoylphenyl)-2-[[3-[4-(methoxymethyl)phenyl]phenyl]sulfonylamino]propanoyl]-4-piperidyl]urea
SMILES	c1cc(cc(c1)S(=O)(=O)NC(C(=O)N2CCC(CC2)NC(=O)NC(C)(C)C)Cc3cccc(c3)C(=N)N)c4ccc(cc4)COC
Canonical_SMILES	COCc1ccc(cc1)c1cccc(c1)S(=O)(=O)N[C@H](C(=O)N1CC[C@H](CC1)NC(=O)NC(C)(C)C)Cc1cccc(c1)C(=N)N
InChI	1/C34H44N6O5S/c1-34(2,3)38-33(42)37-28-15-17-40(18-16-28)32(41)30(20-24-7-5-9-27(19-24)31(35)36)39-46(43,44)29-10-6-8-26(21-29)25-13-11-23(12-14-25)22-45-4/h5-14,19,21,28,30,39H,15-18,20,22H2,1-4H3,(H3,35,36)(H2,37,38,42)/f/h35,37-38H,36H2
InChI_3D	1S/C34H44N6O5S/c1-34(2,3)38-33(42)37-28-15-17-40(18-16-28)32(41)30(20-24-7-5-9-27(19-24)31(35)36)39-46(43,44)29-10-6-8-26(21-29)25-13-11-23(12-14-25)22-45-4/h5-14,19,21,28,30,39H,15-18,20,22H2,1-4H3,(H3,35,36)(H2,37,38,42)/t30-/m0/s1
AuxInfo	1/1/N:27,28,29,30,2,1,7,3,6,10,8,9,4,5,22,23,24,25,12,31,11,32,16,17,13,14,15,26,18,33,19,20,21,34,35,37,38,39,40,36,41,42,43,44,45,46/E:(1,2,3)(11,12)(13,14)(15,16)(17,18)(35,36)(43,44)/F:m/E:(1,2,3)(11,12)(13,14)(15,16)(17,18)(43,44)/CRV:46.6/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;;d2;s2;d4;s5;s1;;;s4d5;s3d11s13;s6d12;s8d9;d7s12;d10s11;s15;;;;;s22;s23;s22s23;;;;;s17;s16;s20s31;s27s28s29;w19;s20s24s25;s19;s21s26;s21s34;s33;d20;d21;;;s30s32;s18s40d43d44;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s35;s37;s37;s38;s39;s40;/rC:-3.1469,5.2439,0;4.342,4.5156,0;-3.6444,4.3764,0;-4.6482,2.648,0;-3.1469,1.7783,0;4.3391,5.5156,0;3.4715,4.013,0;-5.152,1.7782,0;-3.6507,.9085,0;-2.1417,5.2439,0;-2.1417,3.5089,0;2.604,5.5155,0;-3.6481,2.6436,0;-3.1469,3.5089,0;3.4745,6.0181,0;-4.6559,.904,0;2.5981,4.5104,0;-1.634,4.3764,0;3.476,7.0181,0;0,3.0104,0;2.1086,-1.169,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;4.7206,-1.5902,0;3.5629,-.778,0;3.9083,-2.7479,0;-6.1596,-1.6919,0;1.7321,4.0104,0;-5.1571,.0387,0;.866,3.5104,0;3.7356,-1.7629,0;4.3427,7.5169,0;0,2.0104,0;2.6107,7.5194,0;1.1236,-1.3417,0;2.7506,-1.9356,0;.366,4.3764,0;-.866,3.5104,0;2.4515,-.2296,0;-.634,5.3764,0;-.634,3.3764,0;-5.6584,-.8266,0;-.634,4.3764,0;-3.3975,5.6766,0;4.7754,4.2662,0;-4.1444,4.3764,0;-4.8969,3.0817,0;-2.6469,1.7783,0;4.7721,5.7656,0;3.473,3.513,0;-5.652,1.7804,0;-3.4001,.4759,0;-1.893,5.6777,0;-1.893,3.0752,0;2.1717,5.7668,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;4.8069,-2.0827,0;4.6342,-1.0978,0;5.213,-1.5039,0;4.0554,-.6916,0;3.0704,-.8643,0;3.4765,-.2855,0;3.4158,-2.8343,0;4.4008,-2.6616,0;3.9946,-3.2404,0;-6.5923,-1.4412,0;-5.727,-1.9425,0;-6.4103,-2.1245,0;1.9821,3.5774,0;1.4821,4.4434,0;-5.5898,.2894,0;-4.7245,-.2119,0;1.116,3.0774,0;4.3435,8.0169,0;2.1773,7.27,0;2.6114,8.0194,0;.9521,-1.8113,0;2.5791,-2.4053,0;.616,4.8094,0;
Duplicates	CHEMBL5198091_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198091_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198091_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198091_s0_p0.sdf