CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193988_s0_p7 (2536549)

Formula C₃₁H₃₃N₂O₃S

MW 513.67

InChIKey CDFZLAUITAVDKC-MBPXOKDHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 70

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 74

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 5.77

logP 7.5129

PSA 69.08

MR 152.104

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 110.87089

PM7_Total_Energy_ev -5681.03508

PM7_Electronic_Energy_ev -54532.81551

PM7_Dipole_Debye 22.11267

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.752

PM7_LUMO_Energy_ev -3.559

PM7_COSMO_Area_square_ang 519.35

PM7_COSMO_Volue_cubic_ang 634.78

PM7_Electron_Affinity_ev 3.559

PM7_Ionization_Energy_ev 10.752

PM7_Energy_Gap_ev 7.193

PM7_Global_Hardness_ev 3.5965

PM7_Global_Softness_ev 0.27804810232170163

PM7_Chemical_Potential_ev -7.1555

PM7_Electronigativity_ev 7.1555

PM7_Back_Donation_Energy_ev -0.899125

PM7_Electrophilicity_ev 7.118195502571945

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

SMILES c1ccc(cc1)S(=O)(=O)Cc2cc(cc(c2)OCc3ccc(cc3)C[NH+]4CCCC4c5ccccn5)C

Canonical_SMILES Cc1cc(OCc2ccc(cc2)C[N@@H+]2CCC[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/p+1/fC31H33N2O3S/h33H/q+1

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/p+1/t31-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/CRV:37.6/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s33;/rC:-6.4086,1.2614,0;-7.1486,1.9341,0;-5.4543,1.5604,0;;-.8675,.4975,0;-1.1862,4.7349,0;-.0174,6.017,0;-1.9291,5.4121,0;-.7602,6.6943,0;-6.9321,2.9157,0;-5.2378,2.542,0;.8675,.4975,0;-6.0666,6.8301,0;-4.8975,8.1123,0;-4.3716,6.4589,0;-.8675,1.5027,0;-.2341,5.0408,0;-1.7198,6.3952,0;-5.8554,7.8076,0;-5.3295,6.1542,0;-4.1508,7.4395,0;-5.9756,3.2246,0;.8675,1.5027,0;3.3427,3.6827,0;3.3387,2.6812,0;2.3921,3.993,0;2.3856,2.3732,0;-6.5954,8.4802,0;.5048,4.3671,0;-2.4588,7.0689,0;-5.5449,5.1777,0;0,2.0104,0;1.7981,3.1881,0;-6.7368,4.4165,0;-4.7837,3.9858,0;-3.1978,7.7427,0;-5.7603,4.2012,0;-6.5163,.7732,0;-7.6251,1.7825,0;-5.0858,1.2225,0;0,-.5,0;-1.3001,.2469,0;-1.2925,4.2463,0;.4593,6.1679,0;-2.4051,5.2591,0;-.6518,7.1824,0;-7.3021,3.252,0;-4.7607,2.6915,0;1.3001,.2469,0;-6.543,6.6785,0;-4.792,8.601,0;-4.0031,6.121,0;-1.3012,1.7514,0;3.8398,3.6289,0;3.4477,4.1715,0;3.4414,2.1919,0;3.8361,2.7319,0;2.597,4.4491,0;1.9605,4.2454,0;2.5879,1.916,0;-6.9317,8.1103,0;-6.2591,8.8502,0;-6.9654,8.8166,0;.168,3.9976,0;.8417,4.7366,0;-2.7957,6.6994,0;-2.122,7.4384,0;-5.0566,5.07,0;-6.0331,5.2854,0;1.4249,2.8554,0;

Duplicates CHEMBL5193988_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193988_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193988_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193988_s0_p7.sdf

Formula	C₃₁H₃₃N₂O₃S
MW	513.67
InChIKey	CDFZLAUITAVDKC-MBPXOKDHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	70
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	74
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	5.77
logP	7.5129
PSA	69.08
MR	152.104
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	110.87089
PM7_Total_Energy_ev	-5681.03508
PM7_Electronic_Energy_ev	-54532.81551
PM7_Dipole_Debye	22.11267
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.752
PM7_LUMO_Energy_ev	-3.559
PM7_COSMO_Area_square_ang	519.35
PM7_COSMO_Volue_cubic_ang	634.78
PM7_Electron_Affinity_ev	3.559
PM7_Ionization_Energy_ev	10.752
PM7_Energy_Gap_ev	7.193
PM7_Global_Hardness_ev	3.5965
PM7_Global_Softness_ev	0.27804810232170163
PM7_Chemical_Potential_ev	-7.1555
PM7_Electronigativity_ev	7.1555
PM7_Back_Donation_Energy_ev	-0.899125
PM7_Electrophilicity_ev	7.118195502571945
OPENEYE_Name	2-[(1~{S},2~{S})-1-[[4-[[3-(benzenesulfonylmethyl)-5-methyl-phenoxy]methyl]phenyl]methyl]pyrrolidin-1-ium-2-yl]pyridine
SMILES	c1ccc(cc1)S(=O)(=O)Cc2cc(cc(c2)OCc3ccc(cc3)C[NH+]4CCCC4c5ccccn5)C
Canonical_SMILES	Cc1cc(OCc2ccc(cc2)C[N@@H+]2CCC[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/p+1/fC31H33N2O3S/h33H/q+1
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/p+1/t31-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/CRV:37.6/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s33;/rC:-6.4086,1.2614,0;-7.1486,1.9341,0;-5.4543,1.5604,0;;-.8675,.4975,0;-1.1862,4.7349,0;-.0174,6.017,0;-1.9291,5.4121,0;-.7602,6.6943,0;-6.9321,2.9157,0;-5.2378,2.542,0;.8675,.4975,0;-6.0666,6.8301,0;-4.8975,8.1123,0;-4.3716,6.4589,0;-.8675,1.5027,0;-.2341,5.0408,0;-1.7198,6.3952,0;-5.8554,7.8076,0;-5.3295,6.1542,0;-4.1508,7.4395,0;-5.9756,3.2246,0;.8675,1.5027,0;3.3427,3.6827,0;3.3387,2.6812,0;2.3921,3.993,0;2.3856,2.3732,0;-6.5954,8.4802,0;.5048,4.3671,0;-2.4588,7.0689,0;-5.5449,5.1777,0;0,2.0104,0;1.7981,3.1881,0;-6.7368,4.4165,0;-4.7837,3.9858,0;-3.1978,7.7427,0;-5.7603,4.2012,0;-6.5163,.7732,0;-7.6251,1.7825,0;-5.0858,1.2225,0;0,-.5,0;-1.3001,.2469,0;-1.2925,4.2463,0;.4593,6.1679,0;-2.4051,5.2591,0;-.6518,7.1824,0;-7.3021,3.252,0;-4.7607,2.6915,0;1.3001,.2469,0;-6.543,6.6785,0;-4.792,8.601,0;-4.0031,6.121,0;-1.3012,1.7514,0;3.8398,3.6289,0;3.4477,4.1715,0;3.4414,2.1919,0;3.8361,2.7319,0;2.597,4.4491,0;1.9605,4.2454,0;2.5879,1.916,0;-6.9317,8.1103,0;-6.2591,8.8502,0;-6.9654,8.8166,0;.168,3.9976,0;.8417,4.7366,0;-2.7957,6.6994,0;-2.122,7.4384,0;-5.0566,5.07,0;-6.0331,5.2854,0;1.4249,2.8554,0;
Duplicates	CHEMBL5193988_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193988_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193988_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193988_s0_p7.sdf