CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195073_s0_p0 (2537740)

Formula C₃₃H₄₂N₆O₅S

MW 634.79

InChIKey CUXBFNJFQTVSRP-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 -153.05747

PM7_Total_Energy_ev -7391.26374

PM7_Electronic_Energy_ev -85459.47245

PM7_Dipole_Debye 4.29345

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.116

PM7_LUMO_Energy_ev -0.806

PM7_COSMO_Area_square_ang 554.67

PM7_COSMO_Volue_cubic_ang 781.92

PM7_Electron_Affinity_ev 0.806

PM7_Ionization_Energy_ev 9.116

PM7_Energy_Gap_ev 8.31

PM7_Global_Hardness_ev 4.155

PM7_Global_Softness_ev 0.24067388688327315

PM7_Chemical_Potential_ev -4.961

PM7_Electronigativity_ev 4.961

PM7_Back_Donation_Energy_ev -1.03875

PM7_Electrophilicity_ev 2.961675210589651

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

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

Canonical_SMILES OCc1cccc(c1)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)36-27-13-15-39(16-14-27)31(41)29(19-22-7-4-11-26(17-22)30(34)35)38-45(43,44)28-12-6-10-25(20-28)24-9-5-8-23(18-24)21-40/h4-12,17-18,20,27,29,38,40H,13-16,19,21H2,1-3H3,(H3,34,35)(H2,36,37,42)/f/h34,36-37H,35H2

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

AuxInfo 1/1/N:27,28,29,3,1,2,8,7,4,5,6,9,22,23,24,25,12,10,30,11,31,17,16,13,14,15,26,18,32,19,20,21,33,34,36,37,38,39,35,44,40,41,42,43,45/E:(1,2,3)(13,14)(15,16)(34,35)(43,44)/F:m/E:(1,2,3)(13,14)(15,16)(43,44)/CRV:45.6/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;d3;s1;s3;s2;;;;s4d10;s5d11s13;s6d12;d7s10;d8s12;d9s11;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:-3.6481,.9086,0;-3.1469,5.2439,0;4.342,4.5156,0;-3.1506,1.7761,0;-3.6444,4.3764,0;4.3391,5.5156,0;-4.6533,.9086,0;3.4715,4.013,0;-2.1417,5.2439,0;-4.6533,2.6436,0;-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;-5.161,1.7761,0;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;-6.161,1.7761,0;.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;-7.161,1.7761,0;-.634,4.3764,0;-3.3975,.476,0;-3.3975,5.6766,0;4.7754,4.2662,0;-2.6506,1.7761,0;-4.1444,4.3764,0;4.7721,5.7656,0;-4.9021,.4749,0;3.473,3.513,0;-1.893,5.6777,0;-4.9021,3.0774,0;-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;-6.161,1.2761,0;-6.161,2.2761,0;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;-7.411,1.3431,0;

Duplicates CHEMBL5195073_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195073_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195073_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195073_s0_p0.sdf

Formula	C₃₃H₄₂N₆O₅S
MW	634.79
InChIKey	CUXBFNJFQTVSRP-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	-153.05747
PM7_Total_Energy_ev	-7391.26374
PM7_Electronic_Energy_ev	-85459.47245
PM7_Dipole_Debye	4.29345
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.116
PM7_LUMO_Energy_ev	-0.806
PM7_COSMO_Area_square_ang	554.67
PM7_COSMO_Volue_cubic_ang	781.92
PM7_Electron_Affinity_ev	0.806
PM7_Ionization_Energy_ev	9.116
PM7_Energy_Gap_ev	8.31
PM7_Global_Hardness_ev	4.155
PM7_Global_Softness_ev	0.24067388688327315
PM7_Chemical_Potential_ev	-4.961
PM7_Electronigativity_ev	4.961
PM7_Back_Donation_Energy_ev	-1.03875
PM7_Electrophilicity_ev	2.961675210589651
OPENEYE_Name	1-~{tert}-butyl-3-[1-[(2~{S})-3-(3-carbamimidoylphenyl)-2-[[3-[3-(hydroxymethyl)phenyl]phenyl]sulfonylamino]propanoyl]-4-piperidyl]urea
SMILES	c1cc(cc(c1)CO)c2cccc(c2)S(=O)(=O)NC(C(=O)N3CCC(CC3)NC(=O)NC(C)(C)C)Cc4cccc(c4)C(=N)N
Canonical_SMILES	OCc1cccc(c1)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)36-27-13-15-39(16-14-27)31(41)29(19-22-7-4-11-26(17-22)30(34)35)38-45(43,44)28-12-6-10-25(20-28)24-9-5-8-23(18-24)21-40/h4-12,17-18,20,27,29,38,40H,13-16,19,21H2,1-3H3,(H3,34,35)(H2,36,37,42)/f/h34,36-37H,35H2
InChI_3D	1S/C33H42N6O5S/c1-33(2,3)37-32(42)36-27-13-15-39(16-14-27)31(41)29(19-22-7-4-11-26(17-22)30(34)35)38-45(43,44)28-12-6-10-25(20-28)24-9-5-8-23(18-24)21-40/h4-12,17-18,20,27,29,38,40H,13-16,19,21H2,1-3H3,(H3,34,35)(H2,36,37,42)/t29-/m0/s1
AuxInfo	1/1/N:27,28,29,3,1,2,8,7,4,5,6,9,22,23,24,25,12,10,30,11,31,17,16,13,14,15,26,18,32,19,20,21,33,34,36,37,38,39,35,44,40,41,42,43,45/E:(1,2,3)(13,14)(15,16)(34,35)(43,44)/F:m/E:(1,2,3)(13,14)(15,16)(43,44)/CRV:45.6/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;d3;s1;s3;s2;;;;s4d10;s5d11s13;s6d12;d7s10;d8s12;d9s11;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:-3.6481,.9086,0;-3.1469,5.2439,0;4.342,4.5156,0;-3.1506,1.7761,0;-3.6444,4.3764,0;4.3391,5.5156,0;-4.6533,.9086,0;3.4715,4.013,0;-2.1417,5.2439,0;-4.6533,2.6436,0;-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;-5.161,1.7761,0;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;-6.161,1.7761,0;.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;-7.161,1.7761,0;-.634,4.3764,0;-3.3975,.476,0;-3.3975,5.6766,0;4.7754,4.2662,0;-2.6506,1.7761,0;-4.1444,4.3764,0;4.7721,5.7656,0;-4.9021,.4749,0;3.473,3.513,0;-1.893,5.6777,0;-4.9021,3.0774,0;-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;-6.161,1.2761,0;-6.161,2.2761,0;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;-7.411,1.3431,0;
Duplicates	CHEMBL5195073_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195073_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195073_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195073_s0_p0.sdf