CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195140_s0_p0 (2537819)

Formula C₃₃H₄₂N₆O₅S

MW 634.79

InChIKey GEFPGKFCGQRFNV-RYOMBEPQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 87

Number_Heavy_Atoms 45

Number_Rings 4

Number_Bonds 90

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 11

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 2.53

logP 6.0997

PSA 186.09

MR 178.464

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -152.31719

PM7_Total_Energy_ev -7391.27372

PM7_Electronic_Energy_ev -85540.64591

PM7_Dipole_Debye 8.3496

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.181

PM7_LUMO_Energy_ev -0.904

PM7_COSMO_Area_square_ang 553.86

PM7_COSMO_Volue_cubic_ang 778.71

PM7_Electron_Affinity_ev 0.904

PM7_Ionization_Energy_ev 9.181

PM7_Energy_Gap_ev 8.277

PM7_Global_Hardness_ev 4.1385

PM7_Global_Softness_ev 0.24163344206838228

PM7_Chemical_Potential_ev -5.0425

PM7_Electronigativity_ev 5.0425

PM7_Back_Donation_Energy_ev -1.034625

PM7_Electrophilicity_ev 3.0719833574966775

OPENEYE_Name 1-~{tert}-butyl-3-[1-[(2~{S})-3-(3-carbamimidoylphenyl)-2-[[3-[4-(hydroxymethyl)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)CO

Canonical_SMILES OCc1ccc(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/C33H42N6O5S/c1-33(2,3)37-32(42)36-27-14-16-39(17-15-27)31(41)29(19-23-6-4-8-26(18-23)30(34)35)38-45(43,44)28-9-5-7-25(20-28)24-12-10-22(21-40)11-13-24/h4-13,18,20,27,29,38,40H,14-17,19,21H2,1-3H3,(H3,34,35)(H2,36,37,42)/f/h34,36-37H,35H2

InChI_3D 1S/C33H42N6O5S/c1-33(2,3)37-32(42)36-27-14-16-39(17-15-27)31(41)29(19-23-6-4-8-26(18-23)30(34)35)38-45(43,44)28-9-5-7-25(20-28)24-12-10-22(21-40)11-13-24/h4-13,18,20,27,29,38,40H,14-17,19,21H2,1-3H3,(H3,34,35)(H2,36,37,42)/t29-/m0/s1

AuxInfo 1/1/N:27,28,29,2,1,7,3,6,10,8,9,4,5,22,23,24,25,12,30,11,31,16,17,13,14,15,26,18,32,19,20,21,33,34,36,37,38,39,35,44,40,41,42,43,45/E:(1,2,3)(10,11)(12,13)(14,15)(16,17)(34,35)(43,44)/F:m/E:(1,2,3)(10,11)(12,13)(14,15)(16,17)(43,44)/CRV:45.6/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;;d2;s2;d4;s5;s1;;;s4d5;s3d11s13;s6d12;s8d9;d7s12;d10s11;s15;;;;;s22;s23;s22s23;;;;s17;s16;s20s30;s27s28s29;w19;s20s24s25;s19;s21s26;s21s33;s32;d20;d21;;;s31;s18s39d42d43;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;s31;s31;s32;s34;s36;s36;s37;s38;s39;s44;/rC:-3.1469,5.2439,0;4.342,4.5156,0;-3.6444,4.3764,0;-3.1469,1.7783,0;-4.6482,2.648,0;4.3391,5.5156,0;3.4715,4.013,0;-3.6507,.9085,0;-5.152,1.7782,0;-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;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;-2.6469,1.7783,0;-4.8969,3.0817,0;4.7721,5.7656,0;3.473,3.513,0;-3.4001,.4759,0;-5.652,1.7804,0;-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;1.9821,3.5774,0;1.4821,4.4434,0;-4.7245,-.2119,0;-5.5898,.2894,0;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;-5.409,-1.2599,0;

Duplicates CHEMBL5195140_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195140_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195140_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195140_s0_p0.sdf

Formula	C₃₃H₄₂N₆O₅S
MW	634.79
InChIKey	GEFPGKFCGQRFNV-RYOMBEPQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	87
Number_Heavy_Atoms	45
Number_Rings	4
Number_Bonds	90
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	11
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	2.53
logP	6.0997
PSA	186.09
MR	178.464
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-152.31719
PM7_Total_Energy_ev	-7391.27372
PM7_Electronic_Energy_ev	-85540.64591
PM7_Dipole_Debye	8.3496
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.181
PM7_LUMO_Energy_ev	-0.904
PM7_COSMO_Area_square_ang	553.86
PM7_COSMO_Volue_cubic_ang	778.71
PM7_Electron_Affinity_ev	0.904
PM7_Ionization_Energy_ev	9.181
PM7_Energy_Gap_ev	8.277
PM7_Global_Hardness_ev	4.1385
PM7_Global_Softness_ev	0.24163344206838228
PM7_Chemical_Potential_ev	-5.0425
PM7_Electronigativity_ev	5.0425
PM7_Back_Donation_Energy_ev	-1.034625
PM7_Electrophilicity_ev	3.0719833574966775
OPENEYE_Name	1-~{tert}-butyl-3-[1-[(2~{S})-3-(3-carbamimidoylphenyl)-2-[[3-[4-(hydroxymethyl)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)CO
Canonical_SMILES	OCc1ccc(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/C33H42N6O5S/c1-33(2,3)37-32(42)36-27-14-16-39(17-15-27)31(41)29(19-23-6-4-8-26(18-23)30(34)35)38-45(43,44)28-9-5-7-25(20-28)24-12-10-22(21-40)11-13-24/h4-13,18,20,27,29,38,40H,14-17,19,21H2,1-3H3,(H3,34,35)(H2,36,37,42)/f/h34,36-37H,35H2
InChI_3D	1S/C33H42N6O5S/c1-33(2,3)37-32(42)36-27-14-16-39(17-15-27)31(41)29(19-23-6-4-8-26(18-23)30(34)35)38-45(43,44)28-9-5-7-25(20-28)24-12-10-22(21-40)11-13-24/h4-13,18,20,27,29,38,40H,14-17,19,21H2,1-3H3,(H3,34,35)(H2,36,37,42)/t29-/m0/s1
AuxInfo	1/1/N:27,28,29,2,1,7,3,6,10,8,9,4,5,22,23,24,25,12,30,11,31,16,17,13,14,15,26,18,32,19,20,21,33,34,36,37,38,39,35,44,40,41,42,43,45/E:(1,2,3)(10,11)(12,13)(14,15)(16,17)(34,35)(43,44)/F:m/E:(1,2,3)(10,11)(12,13)(14,15)(16,17)(43,44)/CRV:45.6/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;;d2;s2;d4;s5;s1;;;s4d5;s3d11s13;s6d12;s8d9;d7s12;d10s11;s15;;;;;s22;s23;s22s23;;;;s17;s16;s20s30;s27s28s29;w19;s20s24s25;s19;s21s26;s21s33;s32;d20;d21;;;s31;s18s39d42d43;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;s31;s31;s32;s34;s36;s36;s37;s38;s39;s44;/rC:-3.1469,5.2439,0;4.342,4.5156,0;-3.6444,4.3764,0;-3.1469,1.7783,0;-4.6482,2.648,0;4.3391,5.5156,0;3.4715,4.013,0;-3.6507,.9085,0;-5.152,1.7782,0;-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;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;-2.6469,1.7783,0;-4.8969,3.0817,0;4.7721,5.7656,0;3.473,3.513,0;-3.4001,.4759,0;-5.652,1.7804,0;-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;1.9821,3.5774,0;1.4821,4.4434,0;-4.7245,-.2119,0;-5.5898,.2894,0;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;-5.409,-1.2599,0;
Duplicates	CHEMBL5195140_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195140_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195140_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195140_s0_p0.sdf