CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192656_p7 (2535067)

Formula C₂₇H₃₁ClNO₄S

MW 501.06

InChIKey JSAINPWSLSKISA-SUNPZLDCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 65

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 68

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 1

XLogP3 0

XLogP 4.94

logP 6.3909

PSA 76.42

MR 140.801

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 33.96481

PM7_Total_Energy_ev -5538.99585

PM7_Electronic_Energy_ev -47955.67744

PM7_Dipole_Debye 30.00923

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.86

PM7_LUMO_Energy_ev -3.912

PM7_COSMO_Area_square_ang 517.07

PM7_COSMO_Volue_cubic_ang 599.77

PM7_Electron_Affinity_ev 3.912

PM7_Ionization_Energy_ev 10.86

PM7_Energy_Gap_ev 6.948

PM7_Global_Hardness_ev 3.474

PM7_Global_Softness_ev 0.28785261945883706

PM7_Chemical_Potential_ev -7.386

PM7_Electronigativity_ev 7.386

PM7_Back_Donation_Energy_ev -0.8685

PM7_Electrophilicity_ev 7.851611398963731

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

SMILES c1cc(ccc1C[NH+]2CCCC2CO)COc3cc(cc(c3)CS(=O)(=O)c4ccc(cc4)Cl)C

Canonical_SMILES OC[C@H]1CCC[N@@H+]1Cc1ccc(cc1)COc1cc(C)cc(c1)CS(=O)(=O)c1ccc(cc1)Cl

InChI 1/C27H30ClNO4S/c1-20-13-23(19-34(31,32)27-10-8-24(28)9-11-27)15-26(14-20)33-18-22-6-4-21(5-7-22)16-29-12-2-3-25(29)17-30/h4-11,13-15,25,30H,2-3,12,16-19H2,1H3/p+1/fC27H31ClNO4S/h29H/q+1

InChI_3D 1S/C27H30ClNO4S/c1-20-13-23(19-34(31,32)27-10-8-24(28)9-11-27)15-26(14-20)33-18-22-6-4-21(5-7-22)16-29-12-2-3-25(29)17-30/h4-11,13-15,25,30H,2-3,12,16-19H2,1H3/p+1/t25-/m1/s1

AuxInfo 1/1/N:23,19,20,1,2,3,4,7,8,5,6,21,9,10,11,24,27,25,26,14,12,13,15,18,22,16,17,34,28,31,29,30,32,33/E:(4,5)(6,7)(8,9)(10,11)(31,32)/F:m/E:m/CRV:34.6/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;;;s1d2;s3d4;d9s10;s9d11;d10s11;s5d6;s7d8;;s19;s19;s20;s14;s12;s13;s15;s22;s21s22s24;;;s27;s16s25;s17s26d29d30;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s31;s28;/rC:-1.034,4.5331,0;-2.3208,3.3694,0;-1.7082,5.2787,0;-2.9951,4.1149,0;-6.5615,1.5862,0;-8.212,2.1212,0;-6.8714,.63,0;-8.5219,1.165,0;-6.9769,5.9245,0;-5.6899,7.0882,0;-5.3255,5.3919,0;-1.3437,3.5823,0;-2.6922,5.0734,0;-6.6727,6.8771,0;-6.3083,5.1808,0;-5.0114,6.3467,0;-7.2333,2.327,0;-7.8532,.4145,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-7.3445,7.6178,0;-.673,2.8406,0;-3.3629,5.815,0;-6.6167,4.2295,0;2.1899,2.4664,0;.5008,1.5426,0;-7.8763,3.5866,0;-5.9737,2.9699,0;2.6908,3.3319,0;-4.0337,6.5567,0;-6.925,3.2782,0;-8.1615,-.5368,0;-.545,4.6374,0;-2.4736,2.8933,0;-1.5534,5.7541,0;-3.4836,4.0085,0;-6.0726,1.6912,0;-8.5462,2.493,0;-6.5355,.2597,0;-9.0112,1.0621,0;-7.4658,5.8194,0;-5.5379,7.5645,0;-4.9913,5.0201,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-7.7149,7.2819,0;-6.9742,7.9537,0;-7.6804,7.9882,0;-1.0438,2.5052,0;-.3021,3.1759,0;-2.9921,6.1504,0;-3.7338,5.4797,0;-6.141,4.0754,0;-7.0923,4.3837,0;1.7572,2.7169,0;2.6227,2.216,0;2.4413,3.7652,0;.835,1.9145,0;

Duplicates CHEMBL5192656_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192656_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192656_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192656_p7.sdf

Formula	C₂₇H₃₁ClNO₄S
MW	501.06
InChIKey	JSAINPWSLSKISA-SUNPZLDCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	65
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	68
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	1
XLogP3	0
XLogP	4.94
logP	6.3909
PSA	76.42
MR	140.801
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	33.96481
PM7_Total_Energy_ev	-5538.99585
PM7_Electronic_Energy_ev	-47955.67744
PM7_Dipole_Debye	30.00923
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.86
PM7_LUMO_Energy_ev	-3.912
PM7_COSMO_Area_square_ang	517.07
PM7_COSMO_Volue_cubic_ang	599.77
PM7_Electron_Affinity_ev	3.912
PM7_Ionization_Energy_ev	10.86
PM7_Energy_Gap_ev	6.948
PM7_Global_Hardness_ev	3.474
PM7_Global_Softness_ev	0.28785261945883706
PM7_Chemical_Potential_ev	-7.386
PM7_Electronigativity_ev	7.386
PM7_Back_Donation_Energy_ev	-0.8685
PM7_Electrophilicity_ev	7.851611398963731
OPENEYE_Name	[(1~{R},2~{R})-1-[[4-[[3-[(4-chlorophenyl)sulfonylmethyl]-5-methyl-phenoxy]methyl]phenyl]methyl]pyrrolidin-1-ium-2-yl]methanol
SMILES	c1cc(ccc1C[NH+]2CCCC2CO)COc3cc(cc(c3)CS(=O)(=O)c4ccc(cc4)Cl)C
Canonical_SMILES	OC[C@H]1CCC[N@@H+]1Cc1ccc(cc1)COc1cc(C)cc(c1)CS(=O)(=O)c1ccc(cc1)Cl
InChI	1/C27H30ClNO4S/c1-20-13-23(19-34(31,32)27-10-8-24(28)9-11-27)15-26(14-20)33-18-22-6-4-21(5-7-22)16-29-12-2-3-25(29)17-30/h4-11,13-15,25,30H,2-3,12,16-19H2,1H3/p+1/fC27H31ClNO4S/h29H/q+1
InChI_3D	1S/C27H30ClNO4S/c1-20-13-23(19-34(31,32)27-10-8-24(28)9-11-27)15-26(14-20)33-18-22-6-4-21(5-7-22)16-29-12-2-3-25(29)17-30/h4-11,13-15,25,30H,2-3,12,16-19H2,1H3/p+1/t25-/m1/s1
AuxInfo	1/1/N:23,19,20,1,2,3,4,7,8,5,6,21,9,10,11,24,27,25,26,14,12,13,15,18,22,16,17,34,28,31,29,30,32,33/E:(4,5)(6,7)(8,9)(10,11)(31,32)/F:m/E:m/CRV:34.6/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;;;s1d2;s3d4;d9s10;s9d11;d10s11;s5d6;s7d8;;s19;s19;s20;s14;s12;s13;s15;s22;s21s22s24;;;s27;s16s25;s17s26d29d30;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s31;s28;/rC:-1.034,4.5331,0;-2.3208,3.3694,0;-1.7082,5.2787,0;-2.9951,4.1149,0;-6.5615,1.5862,0;-8.212,2.1212,0;-6.8714,.63,0;-8.5219,1.165,0;-6.9769,5.9245,0;-5.6899,7.0882,0;-5.3255,5.3919,0;-1.3437,3.5823,0;-2.6922,5.0734,0;-6.6727,6.8771,0;-6.3083,5.1808,0;-5.0114,6.3467,0;-7.2333,2.327,0;-7.8532,.4145,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-7.3445,7.6178,0;-.673,2.8406,0;-3.3629,5.815,0;-6.6167,4.2295,0;2.1899,2.4664,0;.5008,1.5426,0;-7.8763,3.5866,0;-5.9737,2.9699,0;2.6908,3.3319,0;-4.0337,6.5567,0;-6.925,3.2782,0;-8.1615,-.5368,0;-.545,4.6374,0;-2.4736,2.8933,0;-1.5534,5.7541,0;-3.4836,4.0085,0;-6.0726,1.6912,0;-8.5462,2.493,0;-6.5355,.2597,0;-9.0112,1.0621,0;-7.4658,5.8194,0;-5.5379,7.5645,0;-4.9913,5.0201,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-7.7149,7.2819,0;-6.9742,7.9537,0;-7.6804,7.9882,0;-1.0438,2.5052,0;-.3021,3.1759,0;-2.9921,6.1504,0;-3.7338,5.4797,0;-6.141,4.0754,0;-7.0923,4.3837,0;1.7572,2.7169,0;2.6227,2.216,0;2.4413,3.7652,0;.835,1.9145,0;
Duplicates	CHEMBL5192656_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192656_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192656_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192656_p7.sdf