CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192773_s0_p0 (2535201)

Formula C₂₈H₃₃NO₄S

MW 479.63

InChIKey CJRNDVUBKTXJBG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 70

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 0

XLogP3 0

XLogP 4.82

logP 5.9134

PSA 75.22

MR 139.635

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.12573

PM7_Total_Energy_ev -5427.98671

PM7_Electronic_Energy_ev -47678.86106

PM7_Dipole_Debye 5.68284

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.748

PM7_LUMO_Energy_ev -0.542

PM7_COSMO_Area_square_ang 510.58

PM7_COSMO_Volue_cubic_ang 588.61

PM7_Electron_Affinity_ev 0.542

PM7_Ionization_Energy_ev 8.748

PM7_Energy_Gap_ev 8.206

PM7_Global_Hardness_ev 4.103

PM7_Global_Softness_ev 0.24372410431391664

PM7_Chemical_Potential_ev -4.645

PM7_Electronigativity_ev 4.645

PM7_Back_Donation_Energy_ev -1.02575

PM7_Electrophilicity_ev 2.6292986838898367

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

SMILES c1ccc(cc1)S(=O)(=O)Cc2cc(cc(c2)OCc3ccc(cc3)CN4CCCCC4CO)C

Canonical_SMILES OC[C@H]1CCCCN1Cc1ccc(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

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/t26-/m1/s1

AuxInfo 1/0/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)/CRV:34.6/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:1.7498,15.0389,0;2.6165,14.5402,0;.8815,14.5427,0;-.8675,4.5079,0;.8675,4.5079,0;-.8675,5.5131,0;.8675,5.5131,0;2.6151,13.535,0;.8801,13.5375,0;2.6071,9.526,0;1.7395,8.0234,0;.872,9.5259,0;0,4.0104,0;0,6.0208,0;2.61,8.526,0;1.7425,10.0285,0;.866,8.5208,0;1.7468,13.0285,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.4767,8.0272,0;0,3.0104,0;0,7.0208,0;1.7439,11.0285,0;2.5903,1.1954,0;0,2.0104,0;2.7454,12.0271,0;.7454,12.03,0;3.5748,1.0198,0;0,8.0208,0;1.7454,12.0285,0;1.7505,15.5389,0;3.0495,14.7902,0;.4492,14.7939,0;-1.3002,4.2573,0;1.3001,4.2573,0;-1.3012,5.7618,0;1.3012,5.7618,0;3.0485,13.2856,0;.446,13.2894,0;3.0401,9.776,0;1.7409,7.5234,0;.4397,9.7772,0;.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;1.0404,1.9719,0;3.2274,7.5939,0;3.7261,8.4606,0;3.9101,7.7779,0;.5,3.0104,0;-.5,3.0104,0;-.5,7.0208,0;.5,7.0208,0;1.2439,11.0293,0;2.2439,11.0278,0;2.5025,.7032,0;2.6781,1.6877,0;3.7449,.5497,0;

Duplicates CHEMBL5192773_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192773_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192773_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192773_s0_p0.sdf

Formula	C₂₈H₃₃NO₄S
MW	479.63
InChIKey	CJRNDVUBKTXJBG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	70
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	0
XLogP3	0
XLogP	4.82
logP	5.9134
PSA	75.22
MR	139.635
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.12573
PM7_Total_Energy_ev	-5427.98671
PM7_Electronic_Energy_ev	-47678.86106
PM7_Dipole_Debye	5.68284
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.748
PM7_LUMO_Energy_ev	-0.542
PM7_COSMO_Area_square_ang	510.58
PM7_COSMO_Volue_cubic_ang	588.61
PM7_Electron_Affinity_ev	0.542
PM7_Ionization_Energy_ev	8.748
PM7_Energy_Gap_ev	8.206
PM7_Global_Hardness_ev	4.103
PM7_Global_Softness_ev	0.24372410431391664
PM7_Chemical_Potential_ev	-4.645
PM7_Electronigativity_ev	4.645
PM7_Back_Donation_Energy_ev	-1.02575
PM7_Electrophilicity_ev	2.6292986838898367
OPENEYE_Name	[(1~{R},2~{R})-1-[[4-[[3-(benzenesulfonylmethyl)-5-methyl-phenoxy]methyl]phenyl]methyl]-2-piperidyl]methanol
SMILES	c1ccc(cc1)S(=O)(=O)Cc2cc(cc(c2)OCc3ccc(cc3)CN4CCCCC4CO)C
Canonical_SMILES	OC[C@H]1CCCCN1Cc1ccc(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
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/t26-/m1/s1
AuxInfo	1/0/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)/CRV:34.6/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:1.7498,15.0389,0;2.6165,14.5402,0;.8815,14.5427,0;-.8675,4.5079,0;.8675,4.5079,0;-.8675,5.5131,0;.8675,5.5131,0;2.6151,13.535,0;.8801,13.5375,0;2.6071,9.526,0;1.7395,8.0234,0;.872,9.5259,0;0,4.0104,0;0,6.0208,0;2.61,8.526,0;1.7425,10.0285,0;.866,8.5208,0;1.7468,13.0285,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.4767,8.0272,0;0,3.0104,0;0,7.0208,0;1.7439,11.0285,0;2.5903,1.1954,0;0,2.0104,0;2.7454,12.0271,0;.7454,12.03,0;3.5748,1.0198,0;0,8.0208,0;1.7454,12.0285,0;1.7505,15.5389,0;3.0495,14.7902,0;.4492,14.7939,0;-1.3002,4.2573,0;1.3001,4.2573,0;-1.3012,5.7618,0;1.3012,5.7618,0;3.0485,13.2856,0;.446,13.2894,0;3.0401,9.776,0;1.7409,7.5234,0;.4397,9.7772,0;.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;1.0404,1.9719,0;3.2274,7.5939,0;3.7261,8.4606,0;3.9101,7.7779,0;.5,3.0104,0;-.5,3.0104,0;-.5,7.0208,0;.5,7.0208,0;1.2439,11.0293,0;2.2439,11.0278,0;2.5025,.7032,0;2.6781,1.6877,0;3.7449,.5497,0;
Duplicates	CHEMBL5192773_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192773_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192773_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192773_s0_p0.sdf