CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192665 (2535078)

Formula C₂₀H₂₇NO₃S

MW 361.5

InChIKey CHBBKHXUDMNBRV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 53

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.84

logP 5.6497

PSA 54.99

MR 104.427

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -109.82188

PM7_Total_Energy_ev -4070.12669

PM7_Electronic_Energy_ev -35732.43079

PM7_Dipole_Debye 7.23464

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.749

PM7_LUMO_Energy_ev -0.198

PM7_COSMO_Area_square_ang 357.39

PM7_COSMO_Volue_cubic_ang 459.96

PM7_Electron_Affinity_ev 0.198

PM7_Ionization_Energy_ev 8.749

PM7_Energy_Gap_ev 8.551

PM7_Global_Hardness_ev 4.2755

PM7_Global_Softness_ev 0.2338907730090048

PM7_Chemical_Potential_ev -4.4735

PM7_Electronigativity_ev 4.4735

PM7_Back_Donation_Energy_ev -1.068875

PM7_Electrophilicity_ev 2.3403347269325225

OPENEYE_Name ~{N}-(2,5-dimethylphenyl)-5-isopropyl-2-methoxy-~{N},4-dimethyl-benzenesulfonamide

SMILES c1cc(c(cc1C)N(C)S(=O)(=O)c2cc(c(cc2OC)C)C(C)C)C

Canonical_SMILES COc1cc(C)c(cc1S(=O)(=O)N(c1cc(C)ccc1C)C)C(C)C

InChI 1/C20H27NO3S/c1-13(2)17-12-20(19(24-7)11-16(17)5)25(22,23)21(6)18-10-14(3)8-9-15(18)4/h8-13H,1-7H3

InChI_3D 1S/C20H27NO3S/c1-13(2)17-12-20(19(24-7)11-16(17)5)25(22,23)21(6)18-10-14(3)8-9-15(18)4/h8-13H,1-7H3

AuxInfo 1/0/N:16,17,13,14,15,18,19,1,2,3,4,5,20,6,7,8,9,10,11,12,21,22,23,24,25/E:(1,2)(22,23)/CRV:25.6/rA:52cCCCCCCCCCCCCCCCCCCCCNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;s2;d4;d5s8;s3d7;s4;s5d11;s6;s7;s8;;;;;s9s16s17;s10s18;;;s11s19;s12s21d22d23;s1;s2;s3;s4;s5;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;/rC:;-.8675,.4975,0;.8675,1.5027,0;-4.1255,5.1406,0;-2.3875,6.1405,0;.8675,.4975,0;-.8675,1.5027,0;-4.1226,6.1406,0;-3.258,6.6431,0;0,2.0104,0;-3.255,4.638,0;-2.3816,5.1354,0;1.7328,-.0038,0;-1.735,2.0001,0;-4.9887,6.6406,0;-2.2595,7.6446,0;-3.2609,8.6431,0;.866,4.2604,0;-4.1255,3.1405,0;-3.2595,7.6431,0;0,3.7604,0;-.366,5.1264,0;-1.366,3.3944,0;-3.258,3.638,0;-.866,4.2604,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-4.5589,4.8912,0;-1.9552,6.3918,0;1.9834,.4289,0;2.1654,-.2544,0;1.4822,-.4364,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;-5.2387,6.2076,0;-4.7387,7.0736,0;-5.4217,6.8906,0;-2.2588,7.1446,0;-2.2602,8.1446,0;-1.7595,7.6453,0;-2.7609,8.6439,0;-3.7609,8.6424,0;-3.2617,9.1431,0;1.116,3.8274,0;1.299,4.5104,0;.616,4.6934,0;-4.3742,3.5743,0;-3.8767,2.7068,0;-4.5592,2.8918,0;-3.7595,7.6424,0;

Duplicates CHEMBL5192665

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192665.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192665.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192665.sdf

Formula	C₂₀H₂₇NO₃S
MW	361.5
InChIKey	CHBBKHXUDMNBRV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	53
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.84
logP	5.6497
PSA	54.99
MR	104.427
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-109.82188
PM7_Total_Energy_ev	-4070.12669
PM7_Electronic_Energy_ev	-35732.43079
PM7_Dipole_Debye	7.23464
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.749
PM7_LUMO_Energy_ev	-0.198
PM7_COSMO_Area_square_ang	357.39
PM7_COSMO_Volue_cubic_ang	459.96
PM7_Electron_Affinity_ev	0.198
PM7_Ionization_Energy_ev	8.749
PM7_Energy_Gap_ev	8.551
PM7_Global_Hardness_ev	4.2755
PM7_Global_Softness_ev	0.2338907730090048
PM7_Chemical_Potential_ev	-4.4735
PM7_Electronigativity_ev	4.4735
PM7_Back_Donation_Energy_ev	-1.068875
PM7_Electrophilicity_ev	2.3403347269325225
OPENEYE_Name	~{N}-(2,5-dimethylphenyl)-5-isopropyl-2-methoxy-~{N},4-dimethyl-benzenesulfonamide
SMILES	c1cc(c(cc1C)N(C)S(=O)(=O)c2cc(c(cc2OC)C)C(C)C)C
Canonical_SMILES	COc1cc(C)c(cc1S(=O)(=O)N(c1cc(C)ccc1C)C)C(C)C
InChI	1/C20H27NO3S/c1-13(2)17-12-20(19(24-7)11-16(17)5)25(22,23)21(6)18-10-14(3)8-9-15(18)4/h8-13H,1-7H3
InChI_3D	1S/C20H27NO3S/c1-13(2)17-12-20(19(24-7)11-16(17)5)25(22,23)21(6)18-10-14(3)8-9-15(18)4/h8-13H,1-7H3
AuxInfo	1/0/N:16,17,13,14,15,18,19,1,2,3,4,5,20,6,7,8,9,10,11,12,21,22,23,24,25/E:(1,2)(22,23)/CRV:25.6/rA:52cCCCCCCCCCCCCCCCCCCCCNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;s2;d4;d5s8;s3d7;s4;s5d11;s6;s7;s8;;;;;s9s16s17;s10s18;;;s11s19;s12s21d22d23;s1;s2;s3;s4;s5;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;/rC:;-.8675,.4975,0;.8675,1.5027,0;-4.1255,5.1406,0;-2.3875,6.1405,0;.8675,.4975,0;-.8675,1.5027,0;-4.1226,6.1406,0;-3.258,6.6431,0;0,2.0104,0;-3.255,4.638,0;-2.3816,5.1354,0;1.7328,-.0038,0;-1.735,2.0001,0;-4.9887,6.6406,0;-2.2595,7.6446,0;-3.2609,8.6431,0;.866,4.2604,0;-4.1255,3.1405,0;-3.2595,7.6431,0;0,3.7604,0;-.366,5.1264,0;-1.366,3.3944,0;-3.258,3.638,0;-.866,4.2604,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-4.5589,4.8912,0;-1.9552,6.3918,0;1.9834,.4289,0;2.1654,-.2544,0;1.4822,-.4364,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;-5.2387,6.2076,0;-4.7387,7.0736,0;-5.4217,6.8906,0;-2.2588,7.1446,0;-2.2602,8.1446,0;-1.7595,7.6453,0;-2.7609,8.6439,0;-3.7609,8.6424,0;-3.2617,9.1431,0;1.116,3.8274,0;1.299,4.5104,0;.616,4.6934,0;-4.3742,3.5743,0;-3.8767,2.7068,0;-4.5592,2.8918,0;-3.7595,7.6424,0;
Duplicates	CHEMBL5192665
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192665.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192665.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192665.sdf