CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192773_s0_p7 (2535202)

Formula C₂₈H₃₄NO₄S

MW 480.64

InChIKey CJRNDVUBKTXJBG-KCEMWNIPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 68

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 71

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.82

logP 6.1276

PSA 76.42

MR 140.598

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 33.40661

PM7_Total_Energy_ev -5435.59376

PM7_Electronic_Energy_ev -48399.00064

PM7_Dipole_Debye 23.84049

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.759

PM7_LUMO_Energy_ev -3.819

PM7_COSMO_Area_square_ang 510.61

PM7_COSMO_Volue_cubic_ang 593.3

PM7_Electron_Affinity_ev 3.819

PM7_Ionization_Energy_ev 10.759

PM7_Energy_Gap_ev 6.94

PM7_Global_Hardness_ev 3.47

PM7_Global_Softness_ev 0.2881844380403458

PM7_Chemical_Potential_ev -7.289

PM7_Electronigativity_ev 7.289

PM7_Back_Donation_Energy_ev -0.8675

PM7_Electrophilicity_ev 7.655550576368876

OPENEYE_Name [(1~{R},2~{R})-1-[[4-[[3-(benzenesulfonylmethyl)-5-methyl-phenoxy]methyl]phenyl]methyl]piperidin-1-ium-2-yl]methanol

SMILES c1ccc(cc1)S(=O)(=O)Cc2cc(cc(c2)OCc3ccc(cc3)C[NH+]4CCCCC4CO)C

Canonical_SMILES OC[C@H]1CCCC[N@@H+]1Cc1ccc(cc1)COc1cc(C)cc(c1)CS(=O)(=O)c1ccccc1

InChI 1/C28H33NO4S/c1-22-15-25(21-34(31,32)28-8-3-2-4-9-28)17-27(16-22)33-20-24-12-10-23(11-13-24)18-29-14-6-5-7-26(29)19-30/h2-4,8-13,15-17,26,30H,5-7,14,18-21H2,1H3/p+1/fC28H34NO4S/h29H/q+1

InChI_3D 1S/C28H33NO4S/c1-22-15-25(21-34(31,32)28-8-3-2-4-9-28)17-27(16-22)33-20-24-12-10-23(11-13-24)18-29-14-6-5-7-26(29)19-30/h2-4,8-13,15-17,26,30H,5-7,14,18-21H2,1H3/p+1/t26-/m1/s1

AuxInfo 1/1/N:24,1,2,3,19,20,21,8,9,4,5,6,7,22,10,11,12,25,28,26,27,15,13,14,16,23,17,18,29,32,30,31,33,34/E:(3,4)(8,9)(10,11)(12,13)(31,32)/F:m/E:m/CRV:34.6/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;;;;s4d5;s6d7;d10s11;s10d12;d11s12;d8s9;;s19;s19;s20;s21;s15;s13;s14;s16;s23;s22s23s25;;;s28;s17s26;s18s27d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s32;s29;/rC:-7.5392,13.6753,0;-6.555,13.8523,0;-7.8835,12.7364,0;-2.7558,3.9351,0;-1.4289,5.0529,0;-3.4034,4.7038,0;-2.0765,5.8217,0;-5.9085,13.0826,0;-7.237,11.9667,0;-3.3316,10.0115,0;-3.027,8.3033,0;-4.6586,8.8935,0;-1.7718,4.1135,0;-3.0671,5.6511,0;-2.6851,9.2486,0;-4.3166,9.8387,0;-4.0155,8.121,0;-6.2462,12.1359,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7009,9.4256,0;-1.1275,3.3488,0;-3.7114,6.4158,0;-4.9598,10.6045,0;1.4725,3.1448,0;0,2.0104,0;-4.8373,12.0134,0;-6.3687,10.727,0;1.8182,4.0831,0;-4.3557,7.1806,0;-5.603,11.3702,0;-7.8608,14.0581,0;-6.3849,14.3225,0;-8.376,12.65,0;-2.9252,3.4647,0;-.9365,5.14,0;-3.8954,4.6146,0;-1.9051,6.2914,0;-5.4164,13.1711,0;-7.4091,11.4972,0;-3.1615,10.4817,0;-2.7038,7.9219,0;-5.1511,8.8072,0;.321,-.3833,0;-.321,-.3833,0;-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;1.3597,1.4149,0;-1.7894,9.9177,0;-1.6124,8.9335,0;-1.2088,9.5141,0;-.7451,3.6709,0;-1.5099,3.0266,0;-4.0938,6.0937,0;-3.329,6.738,0;-5.3427,10.2829,0;-4.577,10.9261,0;1.0033,3.3177,0;1.9417,2.9719,0;1.4983,4.4674,0;.3221,2.3928,0;

Duplicates CHEMBL5192773_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192773_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192773_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192773_s0_p7.sdf

Formula	C₂₈H₃₄NO₄S
MW	480.64
InChIKey	CJRNDVUBKTXJBG-KCEMWNIPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	68
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	71
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.82
logP	6.1276
PSA	76.42
MR	140.598
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	33.40661
PM7_Total_Energy_ev	-5435.59376
PM7_Electronic_Energy_ev	-48399.00064
PM7_Dipole_Debye	23.84049
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.759
PM7_LUMO_Energy_ev	-3.819
PM7_COSMO_Area_square_ang	510.61
PM7_COSMO_Volue_cubic_ang	593.3
PM7_Electron_Affinity_ev	3.819
PM7_Ionization_Energy_ev	10.759
PM7_Energy_Gap_ev	6.94
PM7_Global_Hardness_ev	3.47
PM7_Global_Softness_ev	0.2881844380403458
PM7_Chemical_Potential_ev	-7.289
PM7_Electronigativity_ev	7.289
PM7_Back_Donation_Energy_ev	-0.8675
PM7_Electrophilicity_ev	7.655550576368876
OPENEYE_Name	[(1~{R},2~{R})-1-[[4-[[3-(benzenesulfonylmethyl)-5-methyl-phenoxy]methyl]phenyl]methyl]piperidin-1-ium-2-yl]methanol
SMILES	c1ccc(cc1)S(=O)(=O)Cc2cc(cc(c2)OCc3ccc(cc3)C[NH+]4CCCCC4CO)C
Canonical_SMILES	OC[C@H]1CCCC[N@@H+]1Cc1ccc(cc1)COc1cc(C)cc(c1)CS(=O)(=O)c1ccccc1
InChI	1/C28H33NO4S/c1-22-15-25(21-34(31,32)28-8-3-2-4-9-28)17-27(16-22)33-20-24-12-10-23(11-13-24)18-29-14-6-5-7-26(29)19-30/h2-4,8-13,15-17,26,30H,5-7,14,18-21H2,1H3/p+1/fC28H34NO4S/h29H/q+1
InChI_3D	1S/C28H33NO4S/c1-22-15-25(21-34(31,32)28-8-3-2-4-9-28)17-27(16-22)33-20-24-12-10-23(11-13-24)18-29-14-6-5-7-26(29)19-30/h2-4,8-13,15-17,26,30H,5-7,14,18-21H2,1H3/p+1/t26-/m1/s1
AuxInfo	1/1/N:24,1,2,3,19,20,21,8,9,4,5,6,7,22,10,11,12,25,28,26,27,15,13,14,16,23,17,18,29,32,30,31,33,34/E:(3,4)(8,9)(10,11)(12,13)(31,32)/F:m/E:m/CRV:34.6/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;;;;s4d5;s6d7;d10s11;s10d12;d11s12;d8s9;;s19;s19;s20;s21;s15;s13;s14;s16;s23;s22s23s25;;;s28;s17s26;s18s27d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s32;s29;/rC:-7.5392,13.6753,0;-6.555,13.8523,0;-7.8835,12.7364,0;-2.7558,3.9351,0;-1.4289,5.0529,0;-3.4034,4.7038,0;-2.0765,5.8217,0;-5.9085,13.0826,0;-7.237,11.9667,0;-3.3316,10.0115,0;-3.027,8.3033,0;-4.6586,8.8935,0;-1.7718,4.1135,0;-3.0671,5.6511,0;-2.6851,9.2486,0;-4.3166,9.8387,0;-4.0155,8.121,0;-6.2462,12.1359,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7009,9.4256,0;-1.1275,3.3488,0;-3.7114,6.4158,0;-4.9598,10.6045,0;1.4725,3.1448,0;0,2.0104,0;-4.8373,12.0134,0;-6.3687,10.727,0;1.8182,4.0831,0;-4.3557,7.1806,0;-5.603,11.3702,0;-7.8608,14.0581,0;-6.3849,14.3225,0;-8.376,12.65,0;-2.9252,3.4647,0;-.9365,5.14,0;-3.8954,4.6146,0;-1.9051,6.2914,0;-5.4164,13.1711,0;-7.4091,11.4972,0;-3.1615,10.4817,0;-2.7038,7.9219,0;-5.1511,8.8072,0;.321,-.3833,0;-.321,-.3833,0;-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;1.3597,1.4149,0;-1.7894,9.9177,0;-1.6124,8.9335,0;-1.2088,9.5141,0;-.7451,3.6709,0;-1.5099,3.0266,0;-4.0938,6.0937,0;-3.329,6.738,0;-5.3427,10.2829,0;-4.577,10.9261,0;1.0033,3.3177,0;1.9417,2.9719,0;1.4983,4.4674,0;.3221,2.3928,0;
Duplicates	CHEMBL5192773_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192773_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192773_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192773_s0_p7.sdf