CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199606 (2542592)

Formula C₃₄H₃₅N₃O₄S

MW 581.73

InChIKey OXUCOIGIMLDJOJ-ACIDLTHQNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 81

Rotat_Bonds 13

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 8.48

logP 9.0578

PSA 98.67

MR 167.732

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -75.4185

PM7_Total_Energy_ev -6564.72843

PM7_Electronic_Energy_ev -72103.06456

PM7_Dipole_Debye 9.02236

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.919

PM7_LUMO_Energy_ev -0.493

PM7_COSMO_Area_square_ang 521.18

PM7_COSMO_Volue_cubic_ang 718.38

PM7_Electron_Affinity_ev 0.493

PM7_Ionization_Energy_ev 8.919

PM7_Energy_Gap_ev 8.426

PM7_Global_Hardness_ev 4.213

PM7_Global_Softness_ev 0.23736055067647757

PM7_Chemical_Potential_ev -4.706

PM7_Electronigativity_ev 4.706

PM7_Back_Donation_Energy_ev -1.05325

PM7_Electrophilicity_ev 2.6283451222406837

OPENEYE_Name butyl ~{N}-[2-[4-[(2-phenylbenzimidazol-1-yl)methyl]phenyl]-4-propyl-phenyl]sulfonylcarbamate

SMILES c1ccc(cc1)c2nc3ccccc3n2Cc4ccc(cc4)c5cc(ccc5S(=O)(=O)NC(=O)OCCCC)CCC

Canonical_SMILES CCCc1ccc(c(c1)c1ccc(cc1)Cn1c(nc2c1cccc2)c1ccccc1)S(=O)(=O)NC(=O)OCCCC

InChI 1/C34H35N3O4S/c1-3-5-22-41-34(38)36-42(39,40)32-21-18-25(11-4-2)23-29(32)27-19-16-26(17-20-27)24-37-31-15-10-9-14-30(31)35-33(37)28-12-7-6-8-13-28/h6-10,12-21,23H,3-5,11,22,24H2,1-2H3,(H,36,38)/f/h36H

InChI_3D 1S/C34H35N3O4S/c1-3-5-22-41-34(38)36-42(39,40)32-21-18-25(11-4-2)23-29(32)27-19-16-26(17-20-27)24-37-31-15-10-9-14-30(31)35-33(37)28-12-7-6-8-13-28/h6-10,12-21,23H,3-5,11,22,24H2,1-2H3,(H,36,38)

AuxInfo 1/1/N:28,27,32,31,33,1,2,3,4,5,29,6,7,13,14,10,11,12,8,9,15,34,16,30,21,20,17,18,19,22,23,24,25,26,35,37,36,38,39,40,41,42/E:(7,8)(12,13)(16,17)(19,20)(39,40)/F:m/E:m/CRV:42.6/rA:77nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;;d8;s9;;s4;s5;d12;;s8d9;d6s7;s16s17;s10d11;s12d16;d13;d14s22;s15d19;s18;;;;s21;s20;s27s29;s28;s32;s33;s22d25;s23s25s30;s26;d26;;;s26s34;s24s37d39d40;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s37;/rC:6.2962,.5024,0;5.7987,-.3652,0;5.7986,1.3698,0;;0,1.0058,0;4.7935,-.3652,0;4.7934,1.3698,0;4.6045,4.3896,0;2.9544,4.9258,0;4.2938,3.4336,0;2.6438,3.9698,0;5.1022,8.6994,0;.868,-.4979,0;.868,1.5137,0;4.1184,8.4934,0;5.4579,7.0013,0;3.9332,5.1309,0;4.2858,.5023,0;4.4741,6.7952,0;3.3119,3.2189,0;5.767,7.9523,0;1.736,-.0013,0;1.736,1.0058,0;3.7993,7.5402,0;3.2858,.5022,0;1.1749,7.8754,0;8.7033,8.5673,0;-2.4715,10.6509,0;6.7458,8.1573,0;3.0029,2.2678,0;7.7245,8.3623,0;-1.8046,9.9058,0;-1.1377,9.1607,0;-.4708,8.4155,0;2.6938,-.3126,0;2.6938,1.3168,0;1.8418,7.1302,0;1.4867,8.8255,0;3.0255,6.3565,0;2.6156,8.314,0;.1961,7.6704,0;2.8205,7.3352,0;6.7962,.5024,0;6.0494,-.7978,0;6.0493,1.8025,0;-.4327,-.2506,0;-.4337,1.2545,0;4.5449,-.799,0;4.5447,1.8035,0;5.0934,4.4943,0;2.6204,5.2979,0;4.6295,3.063,0;2.1544,3.8673,0;5.2589,9.1743,0;.8677,-.9979,0;.868,2.0137,0;3.786,8.8669,0;5.7919,6.6292,0;8.6008,9.0567,0;8.8058,8.0779,0;9.1927,8.6698,0;-2.8441,10.3175,0;-2.099,10.9844,0;-2.805,11.0235,0;6.6433,8.6467,0;6.8483,7.6679,0;3.4784,2.1133,0;2.5273,2.4224,0;7.827,7.8729,0;7.622,8.8517,0;-1.432,10.2392,0;-2.1772,9.5723,0;-.7651,9.4941,0;-1.5103,8.8272,0;-.0982,8.749,0;-.8434,8.0821,0;1.6859,6.6552,0;

Duplicates CHEMBL5199606

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199606.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199606.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199606.sdf

Formula	C₃₄H₃₅N₃O₄S
MW	581.73
InChIKey	OXUCOIGIMLDJOJ-ACIDLTHQNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	81
Rotat_Bonds	13
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	8.48
logP	9.0578
PSA	98.67
MR	167.732
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-75.4185
PM7_Total_Energy_ev	-6564.72843
PM7_Electronic_Energy_ev	-72103.06456
PM7_Dipole_Debye	9.02236
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.919
PM7_LUMO_Energy_ev	-0.493
PM7_COSMO_Area_square_ang	521.18
PM7_COSMO_Volue_cubic_ang	718.38
PM7_Electron_Affinity_ev	0.493
PM7_Ionization_Energy_ev	8.919
PM7_Energy_Gap_ev	8.426
PM7_Global_Hardness_ev	4.213
PM7_Global_Softness_ev	0.23736055067647757
PM7_Chemical_Potential_ev	-4.706
PM7_Electronigativity_ev	4.706
PM7_Back_Donation_Energy_ev	-1.05325
PM7_Electrophilicity_ev	2.6283451222406837
OPENEYE_Name	butyl ~{N}-[2-[4-[(2-phenylbenzimidazol-1-yl)methyl]phenyl]-4-propyl-phenyl]sulfonylcarbamate
SMILES	c1ccc(cc1)c2nc3ccccc3n2Cc4ccc(cc4)c5cc(ccc5S(=O)(=O)NC(=O)OCCCC)CCC
Canonical_SMILES	CCCc1ccc(c(c1)c1ccc(cc1)Cn1c(nc2c1cccc2)c1ccccc1)S(=O)(=O)NC(=O)OCCCC
InChI	1/C34H35N3O4S/c1-3-5-22-41-34(38)36-42(39,40)32-21-18-25(11-4-2)23-29(32)27-19-16-26(17-20-27)24-37-31-15-10-9-14-30(31)35-33(37)28-12-7-6-8-13-28/h6-10,12-21,23H,3-5,11,22,24H2,1-2H3,(H,36,38)/f/h36H
InChI_3D	1S/C34H35N3O4S/c1-3-5-22-41-34(38)36-42(39,40)32-21-18-25(11-4-2)23-29(32)27-19-16-26(17-20-27)24-37-31-15-10-9-14-30(31)35-33(37)28-12-7-6-8-13-28/h6-10,12-21,23H,3-5,11,22,24H2,1-2H3,(H,36,38)
AuxInfo	1/1/N:28,27,32,31,33,1,2,3,4,5,29,6,7,13,14,10,11,12,8,9,15,34,16,30,21,20,17,18,19,22,23,24,25,26,35,37,36,38,39,40,41,42/E:(7,8)(12,13)(16,17)(19,20)(39,40)/F:m/E:m/CRV:42.6/rA:77nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;;d8;s9;;s4;s5;d12;;s8d9;d6s7;s16s17;s10d11;s12d16;d13;d14s22;s15d19;s18;;;;s21;s20;s27s29;s28;s32;s33;s22d25;s23s25s30;s26;d26;;;s26s34;s24s37d39d40;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s37;/rC:6.2962,.5024,0;5.7987,-.3652,0;5.7986,1.3698,0;;0,1.0058,0;4.7935,-.3652,0;4.7934,1.3698,0;4.6045,4.3896,0;2.9544,4.9258,0;4.2938,3.4336,0;2.6438,3.9698,0;5.1022,8.6994,0;.868,-.4979,0;.868,1.5137,0;4.1184,8.4934,0;5.4579,7.0013,0;3.9332,5.1309,0;4.2858,.5023,0;4.4741,6.7952,0;3.3119,3.2189,0;5.767,7.9523,0;1.736,-.0013,0;1.736,1.0058,0;3.7993,7.5402,0;3.2858,.5022,0;1.1749,7.8754,0;8.7033,8.5673,0;-2.4715,10.6509,0;6.7458,8.1573,0;3.0029,2.2678,0;7.7245,8.3623,0;-1.8046,9.9058,0;-1.1377,9.1607,0;-.4708,8.4155,0;2.6938,-.3126,0;2.6938,1.3168,0;1.8418,7.1302,0;1.4867,8.8255,0;3.0255,6.3565,0;2.6156,8.314,0;.1961,7.6704,0;2.8205,7.3352,0;6.7962,.5024,0;6.0494,-.7978,0;6.0493,1.8025,0;-.4327,-.2506,0;-.4337,1.2545,0;4.5449,-.799,0;4.5447,1.8035,0;5.0934,4.4943,0;2.6204,5.2979,0;4.6295,3.063,0;2.1544,3.8673,0;5.2589,9.1743,0;.8677,-.9979,0;.868,2.0137,0;3.786,8.8669,0;5.7919,6.6292,0;8.6008,9.0567,0;8.8058,8.0779,0;9.1927,8.6698,0;-2.8441,10.3175,0;-2.099,10.9844,0;-2.805,11.0235,0;6.6433,8.6467,0;6.8483,7.6679,0;3.4784,2.1133,0;2.5273,2.4224,0;7.827,7.8729,0;7.622,8.8517,0;-1.432,10.2392,0;-2.1772,9.5723,0;-.7651,9.4941,0;-1.5103,8.8272,0;-.0982,8.749,0;-.8434,8.0821,0;1.6859,6.6552,0;
Duplicates	CHEMBL5199606
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199606.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199606.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199606.sdf