CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192656_p0 (2535066)

Formula C₂₇H₃₀ClNO₄S

MW 500.05

InChIKey JSAINPWSLSKISA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 4.94

logP 6.1767

PSA 75.22

MR 139.838

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -101.75617

PM7_Total_Energy_ev -5531.57005

PM7_Electronic_Energy_ev -47262.88962

PM7_Dipole_Debye 4.05382

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.951

PM7_LUMO_Energy_ev -0.953

PM7_COSMO_Area_square_ang 517.39

PM7_COSMO_Volue_cubic_ang 595.07

PM7_Electron_Affinity_ev 0.953

PM7_Ionization_Energy_ev 8.951

PM7_Energy_Gap_ev 7.998

PM7_Global_Hardness_ev 3.999

PM7_Global_Softness_ev 0.25006251562890724

PM7_Chemical_Potential_ev -4.952

PM7_Electronigativity_ev 4.952

PM7_Back_Donation_Energy_ev -0.99975

PM7_Electrophilicity_ev 3.066054513628407

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

SMILES c1cc(ccc1CN2CCCC2CO)COc3cc(cc(c3)CS(=O)(=O)c4ccc(cc4)Cl)C

Canonical_SMILES OC[C@H]1CCCN1Cc1ccc(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

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/t25-/m1/s1

AuxInfo 1/0/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)/CRV:34.6/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-.3717,4.7888,0;1.3633,4.7914,0;-.3732,5.794,0;1.3618,5.7966,0;1.3621,13.8108,0;3.0971,13.8109,0;1.362,14.816,0;3.097,14.8161,0;3.0952,9.8122,0;2.2299,8.3082,0;1.3601,9.8095,0;.4966,4.2926,0;.4935,6.303,0;3.0997,8.8122,0;2.2299,10.3134,0;1.3557,8.8043,0;2.2296,13.3134,0;2.2295,15.3238,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.9672,8.3147,0;.4981,3.2926,0;.492,7.303,0;2.2298,11.3134,0;1.8142,1.8173,0;.5008,1.5426,0;3.2297,12.3135,0;1.2297,12.3133,0;2.3151,2.6828,0;.4905,8.303,0;2.2297,12.3134,0;2.2294,16.3238,0;-.8039,4.5375,0;1.7964,4.5415,0;-.8073,6.042,0;1.7952,6.046,0;.9295,13.5602,0;3.5298,13.5604,0;.9283,15.0647,0;3.5308,15.0649,0;3.5279,10.0628,0;2.2322,7.8082,0;.9275,10.0601,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;4.2159,8.7485,0;3.7185,7.881,0;4.4009,8.066,0;.9981,3.2934,0;-.0019,3.2918,0;-.008,7.3022,0;.992,7.3038,0;1.7298,11.3133,0;2.7298,11.3134,0;2.247,1.5668,0;1.3815,2.0678,0;2.8151,2.6823,0;

Duplicates CHEMBL5192656_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192656_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192656_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192656_p0.sdf

Formula	C₂₇H₃₀ClNO₄S
MW	500.05
InChIKey	JSAINPWSLSKISA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	4.94
logP	6.1767
PSA	75.22
MR	139.838
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-101.75617
PM7_Total_Energy_ev	-5531.57005
PM7_Electronic_Energy_ev	-47262.88962
PM7_Dipole_Debye	4.05382
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.951
PM7_LUMO_Energy_ev	-0.953
PM7_COSMO_Area_square_ang	517.39
PM7_COSMO_Volue_cubic_ang	595.07
PM7_Electron_Affinity_ev	0.953
PM7_Ionization_Energy_ev	8.951
PM7_Energy_Gap_ev	7.998
PM7_Global_Hardness_ev	3.999
PM7_Global_Softness_ev	0.25006251562890724
PM7_Chemical_Potential_ev	-4.952
PM7_Electronigativity_ev	4.952
PM7_Back_Donation_Energy_ev	-0.99975
PM7_Electrophilicity_ev	3.066054513628407
OPENEYE_Name	[(1~{R},2~{R})-1-[[4-[[3-[(4-chlorophenyl)sulfonylmethyl]-5-methyl-phenoxy]methyl]phenyl]methyl]pyrrolidin-2-yl]methanol
SMILES	c1cc(ccc1CN2CCCC2CO)COc3cc(cc(c3)CS(=O)(=O)c4ccc(cc4)Cl)C
Canonical_SMILES	OC[C@H]1CCCN1Cc1ccc(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
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/t25-/m1/s1
AuxInfo	1/0/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)/CRV:34.6/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-.3717,4.7888,0;1.3633,4.7914,0;-.3732,5.794,0;1.3618,5.7966,0;1.3621,13.8108,0;3.0971,13.8109,0;1.362,14.816,0;3.097,14.8161,0;3.0952,9.8122,0;2.2299,8.3082,0;1.3601,9.8095,0;.4966,4.2926,0;.4935,6.303,0;3.0997,8.8122,0;2.2299,10.3134,0;1.3557,8.8043,0;2.2296,13.3134,0;2.2295,15.3238,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.9672,8.3147,0;.4981,3.2926,0;.492,7.303,0;2.2298,11.3134,0;1.8142,1.8173,0;.5008,1.5426,0;3.2297,12.3135,0;1.2297,12.3133,0;2.3151,2.6828,0;.4905,8.303,0;2.2297,12.3134,0;2.2294,16.3238,0;-.8039,4.5375,0;1.7964,4.5415,0;-.8073,6.042,0;1.7952,6.046,0;.9295,13.5602,0;3.5298,13.5604,0;.9283,15.0647,0;3.5308,15.0649,0;3.5279,10.0628,0;2.2322,7.8082,0;.9275,10.0601,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;4.2159,8.7485,0;3.7185,7.881,0;4.4009,8.066,0;.9981,3.2934,0;-.0019,3.2918,0;-.008,7.3022,0;.992,7.3038,0;1.7298,11.3133,0;2.7298,11.3134,0;2.247,1.5668,0;1.3815,2.0678,0;2.8151,2.6823,0;
Duplicates	CHEMBL5192656_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192656_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192656_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192656_p0.sdf