CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195234_s0 (2537924)

Formula C₃₂H₃₀N₂O₄S

MW 538.66

InChIKey VKRXJOYEYRKJAA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 39

Number_Rings 6

Number_Bonds 74

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 5.88

logP 7.6536

PSA 92.88

MR 156.493

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -73.94211

PM7_Total_Energy_ev -6065.41617

PM7_Electronic_Energy_ev -62316.93917

PM7_Dipole_Debye 7.21024

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.678

PM7_LUMO_Energy_ev -0.861

PM7_COSMO_Area_square_ang 477.36

PM7_COSMO_Volue_cubic_ang 643.18

PM7_Electron_Affinity_ev 0.861

PM7_Ionization_Energy_ev 8.678

PM7_Energy_Gap_ev 7.817

PM7_Global_Hardness_ev 3.9085

PM7_Global_Softness_ev 0.2558526288857618

PM7_Chemical_Potential_ev -4.7695

PM7_Electronigativity_ev 4.7695

PM7_Back_Donation_Energy_ev -0.977125

PM7_Electrophilicity_ev 2.910084463349111

OPENEYE_Name methyl 4-[(6~{S},6~{a}~{R},11~{b}~{S})-2-[(3,4-dimethylphenyl)sulfamoyl]-6,6~{a},7,11~{b}-tetrahydro-5~{H}-indeno[2,1-c]quinolin-6-yl]benzoate

SMILES c1ccc2c(c1)CC3C2c4cc(ccc4NC3c5ccc(cc5)C(=O)OC)S(=O)(=O)Nc6ccc(c(c6)C)C

Canonical_SMILES COC(=O)c1ccc(cc1)[C@H]1Nc2ccc(cc2[C@H]2[C@H]1Cc1c2cccc1)S(=O)(=O)Nc1ccc(c(c1)C)C

InChI 1/C32H30N2O4S/c1-19-8-13-24(16-20(19)2)34-39(36,37)25-14-15-29-27(18-25)30-26-7-5-4-6-23(26)17-28(30)31(33-29)21-9-11-22(12-10-21)32(35)38-3/h4-16,18,28,30-31,33-34H,17H2,1-3H3

InChI_3D 1S/C32H30N2O4S/c1-19-8-13-24(16-20(19)2)34-39(36,37)25-14-15-29-27(18-25)30-26-7-5-4-6-23(26)17-28(30)31(33-29)21-9-11-22(12-10-21)32(35)38-3/h4-16,18,28,30-31,33-34H,17H2,1-3H3/t28-,30+,31-/m1/s1

AuxInfo 1/0/N:30,31,32,1,2,5,6,9,7,8,3,4,11,12,10,14,26,13,20,21,16,15,17,23,24,18,19,29,22,27,28,25,33,34,35,36,37,38,39/E:(9,10)(11,12)(36,37)/CRV:39.6/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;;;d9;d10;;;s3d4;s7d8;d5;d6s17;s13;s9;s14d20;s10d19;s11d14;s12d13;s15;s17;s18s19;s16;s26s27s28;s20;s21;;s22s28;s23;d25;;;s25s32;s24s34d36d37;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s26;s26;s27;s28;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s34;/rC:-6.1155,-2.5317,0;-6.1172,-1.5142,0;-.3037,-6.0926,0;1.0263,-4.9784,0;-5.24,-3.0345,0;-5.2387,-1.0093,0;-.9492,-5.322,0;.3807,-4.2078,0;-2.6505,4.4927,0;.0036,-1.0051,0;-1.7762,3.9967,0;;-1.741,-.0093,0;-2.6323,2.4876,0;.6808,-5.9168,0;-.6103,-4.3758,0;-4.367,-2.5302,0;-4.3639,-1.5167,0;-1.7352,-1.0093,0;-3.5113,3.9836,0;-3.5066,2.9836,0;-.8634,-1.5098,0;-1.7627,2.9917,0;-.8777,.4983,0;1.8046,-7.2583,0;-3.4873,-3.0381,0;-2.6076,-1.5144,0;-1.7341,-3.0343,0;-2.6096,-2.528,0;-4.3811,4.477,0;-4.3696,2.4783,0;3.1323,-6.146,0;-.8562,-2.5284,0;-.8929,2.4982,0;1.4619,-8.1977,0;.1147,1.5059,0;-1.8853,1.4907,0;2.7896,-7.0854,0;-.8853,1.4983,0;-6.548,-2.7826,0;-6.5502,-1.2641,0;-.4744,-6.5625,0;1.5189,-4.8926,0;-5.2394,-3.5345,0;-5.2377,-.5093,0;-1.4414,-5.4099,0;.5535,-3.7386,0;-2.6551,4.9927,0;.4375,-1.2535,0;-1.3459,4.2513,0;.4317,.2523,0;-2.1757,.2377,0;-2.63,1.9876,0;-3.1652,-3.4205,0;-3.8083,-3.4214,0;-2.7376,-1.0316,0;-2.0558,-3.4171,0;-3.0427,-2.2782,0;-4.6278,4.0421,0;-4.1344,4.9119,0;-4.816,4.7237,0;-4.1169,2.0468,0;-4.6222,2.9098,0;-4.801,2.2256,0;3.602,-6.3173,0;3.3037,-5.6763,0;2.6626,-5.9746,0;-.4224,-2.777,0;-.4618,2.7515,0;

Duplicates CHEMBL5195234_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195234_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195234_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195234_s0.sdf

Formula	C₃₂H₃₀N₂O₄S
MW	538.66
InChIKey	VKRXJOYEYRKJAA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	39
Number_Rings	6
Number_Bonds	74
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	5.88
logP	7.6536
PSA	92.88
MR	156.493
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-73.94211
PM7_Total_Energy_ev	-6065.41617
PM7_Electronic_Energy_ev	-62316.93917
PM7_Dipole_Debye	7.21024
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.678
PM7_LUMO_Energy_ev	-0.861
PM7_COSMO_Area_square_ang	477.36
PM7_COSMO_Volue_cubic_ang	643.18
PM7_Electron_Affinity_ev	0.861
PM7_Ionization_Energy_ev	8.678
PM7_Energy_Gap_ev	7.817
PM7_Global_Hardness_ev	3.9085
PM7_Global_Softness_ev	0.2558526288857618
PM7_Chemical_Potential_ev	-4.7695
PM7_Electronigativity_ev	4.7695
PM7_Back_Donation_Energy_ev	-0.977125
PM7_Electrophilicity_ev	2.910084463349111
OPENEYE_Name	methyl 4-[(6~{S},6~{a}~{R},11~{b}~{S})-2-[(3,4-dimethylphenyl)sulfamoyl]-6,6~{a},7,11~{b}-tetrahydro-5~{H}-indeno[2,1-c]quinolin-6-yl]benzoate
SMILES	c1ccc2c(c1)CC3C2c4cc(ccc4NC3c5ccc(cc5)C(=O)OC)S(=O)(=O)Nc6ccc(c(c6)C)C
Canonical_SMILES	COC(=O)c1ccc(cc1)[C@H]1Nc2ccc(cc2[C@H]2[C@H]1Cc1c2cccc1)S(=O)(=O)Nc1ccc(c(c1)C)C
InChI	1/C32H30N2O4S/c1-19-8-13-24(16-20(19)2)34-39(36,37)25-14-15-29-27(18-25)30-26-7-5-4-6-23(26)17-28(30)31(33-29)21-9-11-22(12-10-21)32(35)38-3/h4-16,18,28,30-31,33-34H,17H2,1-3H3
InChI_3D	1S/C32H30N2O4S/c1-19-8-13-24(16-20(19)2)34-39(36,37)25-14-15-29-27(18-25)30-26-7-5-4-6-23(26)17-28(30)31(33-29)21-9-11-22(12-10-21)32(35)38-3/h4-16,18,28,30-31,33-34H,17H2,1-3H3/t28-,30+,31-/m1/s1
AuxInfo	1/0/N:30,31,32,1,2,5,6,9,7,8,3,4,11,12,10,14,26,13,20,21,16,15,17,23,24,18,19,29,22,27,28,25,33,34,35,36,37,38,39/E:(9,10)(11,12)(36,37)/CRV:39.6/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;;;d9;d10;;;s3d4;s7d8;d5;d6s17;s13;s9;s14d20;s10d19;s11d14;s12d13;s15;s17;s18s19;s16;s26s27s28;s20;s21;;s22s28;s23;d25;;;s25s32;s24s34d36d37;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s26;s26;s27;s28;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s34;/rC:-6.1155,-2.5317,0;-6.1172,-1.5142,0;-.3037,-6.0926,0;1.0263,-4.9784,0;-5.24,-3.0345,0;-5.2387,-1.0093,0;-.9492,-5.322,0;.3807,-4.2078,0;-2.6505,4.4927,0;.0036,-1.0051,0;-1.7762,3.9967,0;;-1.741,-.0093,0;-2.6323,2.4876,0;.6808,-5.9168,0;-.6103,-4.3758,0;-4.367,-2.5302,0;-4.3639,-1.5167,0;-1.7352,-1.0093,0;-3.5113,3.9836,0;-3.5066,2.9836,0;-.8634,-1.5098,0;-1.7627,2.9917,0;-.8777,.4983,0;1.8046,-7.2583,0;-3.4873,-3.0381,0;-2.6076,-1.5144,0;-1.7341,-3.0343,0;-2.6096,-2.528,0;-4.3811,4.477,0;-4.3696,2.4783,0;3.1323,-6.146,0;-.8562,-2.5284,0;-.8929,2.4982,0;1.4619,-8.1977,0;.1147,1.5059,0;-1.8853,1.4907,0;2.7896,-7.0854,0;-.8853,1.4983,0;-6.548,-2.7826,0;-6.5502,-1.2641,0;-.4744,-6.5625,0;1.5189,-4.8926,0;-5.2394,-3.5345,0;-5.2377,-.5093,0;-1.4414,-5.4099,0;.5535,-3.7386,0;-2.6551,4.9927,0;.4375,-1.2535,0;-1.3459,4.2513,0;.4317,.2523,0;-2.1757,.2377,0;-2.63,1.9876,0;-3.1652,-3.4205,0;-3.8083,-3.4214,0;-2.7376,-1.0316,0;-2.0558,-3.4171,0;-3.0427,-2.2782,0;-4.6278,4.0421,0;-4.1344,4.9119,0;-4.816,4.7237,0;-4.1169,2.0468,0;-4.6222,2.9098,0;-4.801,2.2256,0;3.602,-6.3173,0;3.3037,-5.6763,0;2.6626,-5.9746,0;-.4224,-2.777,0;-.4618,2.7515,0;
Duplicates	CHEMBL5195234_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195234_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195234_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195234_s0.sdf