CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193920_s0_p0 (2536476)

Formula C₃₃H₄₂N₈O₄S

MW 646.81

InChIKey JFMRSUSVFPNDAU-ASWOZOQLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 88

Number_Heavy_Atoms 46

Number_Rings 4

Number_Bonds 91

Rotat_Bonds 14

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 12

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 1.84

logP 6.6915

PSA 215.73

MR 183.6

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -78.38497

PM7_Total_Energy_ev -7467.92158

PM7_Electronic_Energy_ev -86533.04119

PM7_Dipole_Debye 10.85759

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.237

PM7_LUMO_Energy_ev -0.944

PM7_COSMO_Area_square_ang 593.22

PM7_COSMO_Volue_cubic_ang 796.43

PM7_Electron_Affinity_ev 0.944

PM7_Ionization_Energy_ev 9.237

PM7_Energy_Gap_ev 8.293

PM7_Global_Hardness_ev 4.1465

PM7_Global_Softness_ev 0.2411672494875196

PM7_Chemical_Potential_ev -5.0905

PM7_Electronigativity_ev 5.0905

PM7_Back_Donation_Energy_ev -1.036625

PM7_Electrophilicity_ev 3.1247064090196552

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

SMILES c1cc(cc(c1)C(=N)N)c2cccc(c2)S(=O)(=O)NC(C(=O)N3CCC(CC3)NC(=O)NC(C)(C)C)Cc4cccc(c4)C(=N)N

Canonical_SMILES O=C(NC(C)(C)C)N[C@@H]1CCN(CC1)C(=O)[C@@H](NS(=O)(=O)c1cccc(c1)c1cccc(c1)C(=N)N)Cc1cccc(c1)C(=N)N

InChI 1/C33H42N8O4S/c1-33(2,3)39-32(43)38-26-13-15-41(16-14-26)31(42)28(18-21-7-4-10-24(17-21)29(34)35)40-46(44,45)27-12-6-9-23(20-27)22-8-5-11-25(19-22)30(36)37/h4-12,17,19-20,26,28,40H,13-16,18H2,1-3H3,(H3,34,35)(H3,36,37)(H2,38,39,43)/f/h34,36,38-39H,35,37H2

InChI_3D 1S/C33H42N8O4S/c1-33(2,3)39-32(43)38-26-13-15-41(16-14-26)31(42)28(18-21-7-4-10-24(17-21)29(34)35)40-46(44,45)27-12-6-9-23(20-27)22-8-5-11-25(19-22)30(36)37/h4-12,17,19-20,26,28,40H,13-16,18H2,1-3H3,(H3,34,35)(H3,36,37)(H2,38,39,43)/t28-/m0/s1

AuxInfo 1/1/N:28,29,30,3,1,2,8,4,5,7,6,9,23,24,25,26,12,31,10,11,17,13,14,16,15,27,18,32,20,19,21,22,33,35,38,34,37,39,40,41,36,42,43,44,45,46/E:(1,2,3)(13,14)(15,16)(34,35)(36,37)(44,45)/F:m/E:(1,2,3)(13,14)(15,16)(44,45)/CRV:46.6/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s1;d3;s3;s2;;;;s4d10;s5d11s13;d6s10;s7d12;d8s12;d9s11;s15;s16;;;;;s23;s24;s23s24;;;;s17;s21s31;s28s29s30;w19;w20;s21s25s26;s19;s20;s22s27;s22s33;s32;d21;d22;;;s18s41d44d45;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s34;s35;s37;s37;s38;s38;s39;s40;s41;/rC:-5.1532,6.9724,0;-3.1469,3.5089,0;4.342,4.5156,0;-4.6482,6.1092,0;-3.6444,4.3764,0;-4.6531,7.8443,0;4.3391,5.5156,0;3.4715,4.013,0;-2.1417,3.5089,0;-3.1481,6.9812,0;-2.1417,5.2439,0;2.604,5.5155,0;-3.6481,6.1092,0;-3.1469,5.2439,0;-3.648,7.8532,0;3.4745,6.0181,0;2.5981,4.5104,0;-1.634,4.3764,0;-3.1505,8.7207,0;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;1.7321,4.0104,0;.866,3.5104,0;3.7356,-1.7629,0;-2.1505,8.7236,0;4.3427,7.5169,0;0,2.0104,0;-3.653,9.5852,0;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;-.634,4.3764,0;-5.6532,6.9702,0;-3.3975,3.0763,0;4.7754,4.2662,0;-4.8969,5.6755,0;-4.1444,4.3764,0;-4.9057,8.2759,0;4.7721,5.7656,0;3.473,3.513,0;-1.893,3.0752,0;-2.6481,6.9812,0;-1.893,5.6777,0;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;1.9821,3.5774,0;1.4821,4.4434,0;1.116,3.0774,0;-1.9018,9.1573,0;4.3435,8.0169,0;-4.153,9.5838,0;-3.4043,10.019,0;2.1773,7.27,0;2.6114,8.0194,0;.9521,-1.8113,0;2.5791,-2.4053,0;.616,4.8094,0;

Duplicates CHEMBL5193920_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193920_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193920_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193920_s0_p0.sdf

Formula	C₃₃H₄₂N₈O₄S
MW	646.81
InChIKey	JFMRSUSVFPNDAU-ASWOZOQLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	88
Number_Heavy_Atoms	46
Number_Rings	4
Number_Bonds	91
Rotat_Bonds	14
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	12
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	1.84
logP	6.6915
PSA	215.73
MR	183.6
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-78.38497
PM7_Total_Energy_ev	-7467.92158
PM7_Electronic_Energy_ev	-86533.04119
PM7_Dipole_Debye	10.85759
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.237
PM7_LUMO_Energy_ev	-0.944
PM7_COSMO_Area_square_ang	593.22
PM7_COSMO_Volue_cubic_ang	796.43
PM7_Electron_Affinity_ev	0.944
PM7_Ionization_Energy_ev	9.237
PM7_Energy_Gap_ev	8.293
PM7_Global_Hardness_ev	4.1465
PM7_Global_Softness_ev	0.2411672494875196
PM7_Chemical_Potential_ev	-5.0905
PM7_Electronigativity_ev	5.0905
PM7_Back_Donation_Energy_ev	-1.036625
PM7_Electrophilicity_ev	3.1247064090196552
OPENEYE_Name	1-~{tert}-butyl-3-[1-[(2~{S})-3-(3-carbamimidoylphenyl)-2-[[3-(3-carbamimidoylphenyl)phenyl]sulfonylamino]propanoyl]-4-piperidyl]urea
SMILES	c1cc(cc(c1)C(=N)N)c2cccc(c2)S(=O)(=O)NC(C(=O)N3CCC(CC3)NC(=O)NC(C)(C)C)Cc4cccc(c4)C(=N)N
Canonical_SMILES	O=C(NC(C)(C)C)N[C@@H]1CCN(CC1)C(=O)[C@@H](NS(=O)(=O)c1cccc(c1)c1cccc(c1)C(=N)N)Cc1cccc(c1)C(=N)N
InChI	1/C33H42N8O4S/c1-33(2,3)39-32(43)38-26-13-15-41(16-14-26)31(42)28(18-21-7-4-10-24(17-21)29(34)35)40-46(44,45)27-12-6-9-23(20-27)22-8-5-11-25(19-22)30(36)37/h4-12,17,19-20,26,28,40H,13-16,18H2,1-3H3,(H3,34,35)(H3,36,37)(H2,38,39,43)/f/h34,36,38-39H,35,37H2
InChI_3D	1S/C33H42N8O4S/c1-33(2,3)39-32(43)38-26-13-15-41(16-14-26)31(42)28(18-21-7-4-10-24(17-21)29(34)35)40-46(44,45)27-12-6-9-23(20-27)22-8-5-11-25(19-22)30(36)37/h4-12,17,19-20,26,28,40H,13-16,18H2,1-3H3,(H3,34,35)(H3,36,37)(H2,38,39,43)/t28-/m0/s1
AuxInfo	1/1/N:28,29,30,3,1,2,8,4,5,7,6,9,23,24,25,26,12,31,10,11,17,13,14,16,15,27,18,32,20,19,21,22,33,35,38,34,37,39,40,41,36,42,43,44,45,46/E:(1,2,3)(13,14)(15,16)(34,35)(36,37)(44,45)/F:m/E:(1,2,3)(13,14)(15,16)(44,45)/CRV:46.6/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s1;d3;s3;s2;;;;s4d10;s5d11s13;d6s10;s7d12;d8s12;d9s11;s15;s16;;;;;s23;s24;s23s24;;;;s17;s21s31;s28s29s30;w19;w20;s21s25s26;s19;s20;s22s27;s22s33;s32;d21;d22;;;s18s41d44d45;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s34;s35;s37;s37;s38;s38;s39;s40;s41;/rC:-5.1532,6.9724,0;-3.1469,3.5089,0;4.342,4.5156,0;-4.6482,6.1092,0;-3.6444,4.3764,0;-4.6531,7.8443,0;4.3391,5.5156,0;3.4715,4.013,0;-2.1417,3.5089,0;-3.1481,6.9812,0;-2.1417,5.2439,0;2.604,5.5155,0;-3.6481,6.1092,0;-3.1469,5.2439,0;-3.648,7.8532,0;3.4745,6.0181,0;2.5981,4.5104,0;-1.634,4.3764,0;-3.1505,8.7207,0;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;1.7321,4.0104,0;.866,3.5104,0;3.7356,-1.7629,0;-2.1505,8.7236,0;4.3427,7.5169,0;0,2.0104,0;-3.653,9.5852,0;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;-.634,4.3764,0;-5.6532,6.9702,0;-3.3975,3.0763,0;4.7754,4.2662,0;-4.8969,5.6755,0;-4.1444,4.3764,0;-4.9057,8.2759,0;4.7721,5.7656,0;3.473,3.513,0;-1.893,3.0752,0;-2.6481,6.9812,0;-1.893,5.6777,0;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;1.9821,3.5774,0;1.4821,4.4434,0;1.116,3.0774,0;-1.9018,9.1573,0;4.3435,8.0169,0;-4.153,9.5838,0;-3.4043,10.019,0;2.1773,7.27,0;2.6114,8.0194,0;.9521,-1.8113,0;2.5791,-2.4053,0;.616,4.8094,0;
Duplicates	CHEMBL5193920_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193920_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193920_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193920_s0_p0.sdf