CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193988_s0_p0 (2536548)

Formula C₃₁H₃₂N₂O₃S

MW 512.67

InChIKey CDFZLAUITAVDKC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 73

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 5.77

logP 7.2987

PSA 67.88

MR 151.141

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -14.58635

PM7_Total_Energy_ev -5673.21801

PM7_Electronic_Energy_ev -53646.93824

PM7_Dipole_Debye 4.03992

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.648

PM7_LUMO_Energy_ev -0.535

PM7_COSMO_Area_square_ang 521.08

PM7_COSMO_Volue_cubic_ang 631.51

PM7_Electron_Affinity_ev 0.535

PM7_Ionization_Energy_ev 8.648

PM7_Energy_Gap_ev 8.113

PM7_Global_Hardness_ev 4.0565

PM7_Global_Softness_ev 0.24651793417971157

PM7_Chemical_Potential_ev -4.5915

PM7_Electronigativity_ev 4.5915

PM7_Back_Donation_Energy_ev -1.014125

PM7_Electrophilicity_ev 2.598529797855294

OPENEYE_Name 2-[(1~{S},2~{S})-1-[[4-[[3-(benzenesulfonylmethyl)-5-methyl-phenoxy]methyl]phenyl]methyl]pyrrolidin-2-yl]pyridine

SMILES c1ccc(cc1)S(=O)(=O)Cc2cc(cc(c2)OCc3ccc(cc3)CN4CCCC4c5ccccn5)C

Canonical_SMILES Cc1cc(OCc2ccc(cc2)CN2CCC[C@H]2c2ccccn2)cc(c1)CS(=O)(=O)c1ccccc1

InChI 1/C31H32N2O3S/c1-24-18-27(23-37(34,35)29-8-3-2-4-9-29)20-28(19-24)36-22-26-14-12-25(13-15-26)21-33-17-7-11-31(33)30-10-5-6-16-32-30/h2-6,8-10,12-16,18-20,31H,7,11,17,21-23H2,1H3

InChI_3D 1S/C31H32N2O3S/c1-24-18-27(23-37(34,35)29-8-3-2-4-9-29)20-28(19-24)36-22-26-14-12-25(13-15-26)21-33-17-7-11-31(33)30-10-5-6-16-32-30/h2-6,8-10,12-16,18-20,31H,7,11,17,21-23H2,1H3/t31-/m0/s1

AuxInfo 1/0/N:28,1,2,3,4,5,24,10,11,12,25,6,7,8,9,16,26,13,14,15,29,30,31,19,17,18,20,21,22,23,27,32,33,34,35,36,37/E:(3,4)(8,9)(12,13)(14,15)(34,35)/CRV:37.6/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;d6;s7;s2;d3;s4;;;;s5;s6d7;s8d9;d13s14;s13d15;d14s15;d10s11;d12;;s24;s24;s23s25;s19;s17;s18;s20;d16s23;s26s27s29;;;s21s30;s22s31d34d35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s24;s24;s25;s25;s26;s26;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;/rC:9.6591,7.7232,0;9.5622,8.7185,0;8.849,7.1369,0;;-.8675,.4975,0;2.0262,5.4423,0;3.7527,5.6129,0;1.9273,6.4426,0;3.6539,6.6132,0;8.6459,9.1317,0;7.9326,7.5501,0;.8675,.4975,0;4.9904,10.7778,0;3.2637,10.6071,0;4.2747,9.1971,0;-.8675,1.5027,0;2.9384,5.0325,0;2.7407,7.0332,0;4.0806,11.1928,0;5.0916,9.7829,0;3.3566,9.6062,0;7.8264,8.5496,0;.8675,1.5027,0;3.7874,1.5573,0;2.7909,1.4573,0;3.9973,2.535,0;2.3856,2.3732,0;3.9837,12.1881,0;3.0367,4.0374,0;2.6423,8.0283,0;6.0032,9.3718,0;0,2.0104,0;3.1351,3.0422,0;7.3259,9.8723,0;6.5037,8.0491,0;2.544,9.0235,0;6.9148,8.9607,0;10.1149,7.5176,0;9.9685,9.0099,0;8.8996,6.6394,0;0,-.5,0;-1.3001,.2469,0;1.6202,5.1503,0;4.2079,5.4061,0;1.4712,6.6475,0;4.0611,6.9034,0;8.5974,9.6294,0;7.5276,7.2569,0;1.3001,.2469,0;5.3967,11.0691,0;2.8088,10.8146,0;4.3254,8.6997,0;-1.3012,1.7514,0;3.7855,1.0573,0;4.2845,1.5036,0;2.3149,1.3043,0;2.893,.9678,0;4.4722,2.3785,0;4.2035,2.9905,0;2.0932,2.7788,0;4.4813,12.2366,0;3.486,12.1397,0;3.9352,12.6858,0;3.5343,4.0865,0;2.5391,3.9882,0;2.1447,7.9792,0;3.1399,8.0775,0;5.7977,8.916,0;6.2088,9.8276,0;

Duplicates CHEMBL5193988_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193988_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193988_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193988_s0_p0.sdf

Formula	C₃₁H₃₂N₂O₃S
MW	512.67
InChIKey	CDFZLAUITAVDKC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	73
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	5.77
logP	7.2987
PSA	67.88
MR	151.141
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-14.58635
PM7_Total_Energy_ev	-5673.21801
PM7_Electronic_Energy_ev	-53646.93824
PM7_Dipole_Debye	4.03992
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.648
PM7_LUMO_Energy_ev	-0.535
PM7_COSMO_Area_square_ang	521.08
PM7_COSMO_Volue_cubic_ang	631.51
PM7_Electron_Affinity_ev	0.535
PM7_Ionization_Energy_ev	8.648
PM7_Energy_Gap_ev	8.113
PM7_Global_Hardness_ev	4.0565
PM7_Global_Softness_ev	0.24651793417971157
PM7_Chemical_Potential_ev	-4.5915
PM7_Electronigativity_ev	4.5915
PM7_Back_Donation_Energy_ev	-1.014125
PM7_Electrophilicity_ev	2.598529797855294
OPENEYE_Name	2-[(1~{S},2~{S})-1-[[4-[[3-(benzenesulfonylmethyl)-5-methyl-phenoxy]methyl]phenyl]methyl]pyrrolidin-2-yl]pyridine
SMILES	c1ccc(cc1)S(=O)(=O)Cc2cc(cc(c2)OCc3ccc(cc3)CN4CCCC4c5ccccn5)C
Canonical_SMILES	Cc1cc(OCc2ccc(cc2)CN2CCC[C@H]2c2ccccn2)cc(c1)CS(=O)(=O)c1ccccc1
InChI	1/C31H32N2O3S/c1-24-18-27(23-37(34,35)29-8-3-2-4-9-29)20-28(19-24)36-22-26-14-12-25(13-15-26)21-33-17-7-11-31(33)30-10-5-6-16-32-30/h2-6,8-10,12-16,18-20,31H,7,11,17,21-23H2,1H3
InChI_3D	1S/C31H32N2O3S/c1-24-18-27(23-37(34,35)29-8-3-2-4-9-29)20-28(19-24)36-22-26-14-12-25(13-15-26)21-33-17-7-11-31(33)30-10-5-6-16-32-30/h2-6,8-10,12-16,18-20,31H,7,11,17,21-23H2,1H3/t31-/m0/s1
AuxInfo	1/0/N:28,1,2,3,4,5,24,10,11,12,25,6,7,8,9,16,26,13,14,15,29,30,31,19,17,18,20,21,22,23,27,32,33,34,35,36,37/E:(3,4)(8,9)(12,13)(14,15)(34,35)/CRV:37.6/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;d6;s7;s2;d3;s4;;;;s5;s6d7;s8d9;d13s14;s13d15;d14s15;d10s11;d12;;s24;s24;s23s25;s19;s17;s18;s20;d16s23;s26s27s29;;;s21s30;s22s31d34d35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s24;s24;s25;s25;s26;s26;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;/rC:9.6591,7.7232,0;9.5622,8.7185,0;8.849,7.1369,0;;-.8675,.4975,0;2.0262,5.4423,0;3.7527,5.6129,0;1.9273,6.4426,0;3.6539,6.6132,0;8.6459,9.1317,0;7.9326,7.5501,0;.8675,.4975,0;4.9904,10.7778,0;3.2637,10.6071,0;4.2747,9.1971,0;-.8675,1.5027,0;2.9384,5.0325,0;2.7407,7.0332,0;4.0806,11.1928,0;5.0916,9.7829,0;3.3566,9.6062,0;7.8264,8.5496,0;.8675,1.5027,0;3.7874,1.5573,0;2.7909,1.4573,0;3.9973,2.535,0;2.3856,2.3732,0;3.9837,12.1881,0;3.0367,4.0374,0;2.6423,8.0283,0;6.0032,9.3718,0;0,2.0104,0;3.1351,3.0422,0;7.3259,9.8723,0;6.5037,8.0491,0;2.544,9.0235,0;6.9148,8.9607,0;10.1149,7.5176,0;9.9685,9.0099,0;8.8996,6.6394,0;0,-.5,0;-1.3001,.2469,0;1.6202,5.1503,0;4.2079,5.4061,0;1.4712,6.6475,0;4.0611,6.9034,0;8.5974,9.6294,0;7.5276,7.2569,0;1.3001,.2469,0;5.3967,11.0691,0;2.8088,10.8146,0;4.3254,8.6997,0;-1.3012,1.7514,0;3.7855,1.0573,0;4.2845,1.5036,0;2.3149,1.3043,0;2.893,.9678,0;4.4722,2.3785,0;4.2035,2.9905,0;2.0932,2.7788,0;4.4813,12.2366,0;3.486,12.1397,0;3.9352,12.6858,0;3.5343,4.0865,0;2.5391,3.9882,0;2.1447,7.9792,0;3.1399,8.0775,0;5.7977,8.916,0;6.2088,9.8276,0;
Duplicates	CHEMBL5193988_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193988_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193988_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193988_s0_p0.sdf