CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08828 (8462)

Formula C₁₉H₁₄Cl₂N₂O₃S

MW 421.3

InChIKey BPQMGSKTAYIVFO-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.83

logP 5.865

PSA 84.51

MR 107.001

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.99481

PM7_Total_Energy_ev -4491.09136

PM7_Electronic_Energy_ev -32759.30724

PM7_Dipole_Debye 3.77888

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.187

PM7_LUMO_Energy_ev -1.577

PM7_COSMO_Area_square_ang 393.06

PM7_COSMO_Volue_cubic_ang 443.95

PM7_Electron_Affinity_ev 1.577

PM7_Ionization_Energy_ev 9.187

PM7_Energy_Gap_ev 7.61

PM7_Global_Hardness_ev 3.805

PM7_Global_Softness_ev 0.2628120893561104

PM7_Chemical_Potential_ev -5.382

PM7_Electronigativity_ev 5.382

PM7_Back_Donation_Energy_ev -0.95125

PM7_Electrophilicity_ev 3.806297503285151

OPENEYE_Name 2-chloro-~{N}-[4-chloro-3-(2-pyridyl)phenyl]-4-methylsulfonyl-benzamide

SMILES c1ccnc(c1)c2cc(ccc2Cl)NC(=O)c3ccc(cc3Cl)S(=O)(=O)C

Canonical_SMILES O=C(c1ccc(cc1Cl)S(=O)(=O)C)Nc1ccc(c(c1)c1ccccn1)Cl

InChI 1/C19H14Cl2N2O3S/c1-27(25,26)13-6-7-14(17(21)11-13)19(24)23-12-5-8-16(20)15(10-12)18-4-2-3-9-22-18/h2-11H,1H3,(H,23,24)/f/h23H

InChI_3D 1S/C19H14Cl2N2O3S/c1-27(25,26)13-6-7-14(17(21)11-13)19(24)23-12-5-8-16(20)15(10-12)18-4-2-3-9-22-18/h2-11H,1H3,(H,23,24)

AuxInfo 1/1/N:19,1,2,7,4,5,3,6,10,8,9,13,14,12,11,15,16,17,18,26,27,20,21,22,23,24,25/E:(25,26)/F:m/E:m/CRV:27.6/rA:41nCCCCCCCCCCCCCCCCCCCNNOOOSClClHHHHHHHHHHHHHH/rB:d1;;;d3;d4;s1;;;s2;s8;s3;s4d8;s5d9;s6d11;s9d12;d7s11;s12;;d10s17;s13s18;d18;;;s14s19d23d24;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s21;/rC:;-.8675,.4975,0;2.5965,6.5029,0;3.47,3.0053,0;2.5965,7.5029,0;3.47,2.0001,0;.8675,.4975,0;1.735,3.0053,0;4.3316,7.508,0;-.8675,1.5027,0;1.735,2.0001,0;3.4685,6.0028,0;2.6025,3.5028,0;3.4596,8.008,0;2.6025,1.4924,0;4.3405,6.5028,0;.8675,1.5027,0;3.4685,5.0028,0;3.4508,10.008,0;0,2.0104,0;2.6025,4.5028,0;4.3345,4.5028,0;4.4552,9.0124,0;2.4552,9.0036,0;3.4552,9.008,0;2.6025,.4924,0;5.208,6.0054,0;0,-.5,0;-1.3001,.2469,0;2.1639,6.2522,0;3.9026,3.256,0;2.1627,7.7516,0;3.9037,1.7514,0;1.3001,.2469,0;1.3023,3.256,0;4.7631,7.7605,0;-1.3012,1.7514,0;3.9508,10.0102,0;2.9508,10.0058,0;3.4486,10.508,0;2.1695,4.7528,0;

Duplicates DB08828

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08828.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08828.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08828.sdf

Formula	C₁₉H₁₄Cl₂N₂O₃S
MW	421.3
InChIKey	BPQMGSKTAYIVFO-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.83
logP	5.865
PSA	84.51
MR	107.001
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.99481
PM7_Total_Energy_ev	-4491.09136
PM7_Electronic_Energy_ev	-32759.30724
PM7_Dipole_Debye	3.77888
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.187
PM7_LUMO_Energy_ev	-1.577
PM7_COSMO_Area_square_ang	393.06
PM7_COSMO_Volue_cubic_ang	443.95
PM7_Electron_Affinity_ev	1.577
PM7_Ionization_Energy_ev	9.187
PM7_Energy_Gap_ev	7.61
PM7_Global_Hardness_ev	3.805
PM7_Global_Softness_ev	0.2628120893561104
PM7_Chemical_Potential_ev	-5.382
PM7_Electronigativity_ev	5.382
PM7_Back_Donation_Energy_ev	-0.95125
PM7_Electrophilicity_ev	3.806297503285151
OPENEYE_Name	2-chloro-~{N}-[4-chloro-3-(2-pyridyl)phenyl]-4-methylsulfonyl-benzamide
SMILES	c1ccnc(c1)c2cc(ccc2Cl)NC(=O)c3ccc(cc3Cl)S(=O)(=O)C
Canonical_SMILES	O=C(c1ccc(cc1Cl)S(=O)(=O)C)Nc1ccc(c(c1)c1ccccn1)Cl
InChI	1/C19H14Cl2N2O3S/c1-27(25,26)13-6-7-14(17(21)11-13)19(24)23-12-5-8-16(20)15(10-12)18-4-2-3-9-22-18/h2-11H,1H3,(H,23,24)/f/h23H
InChI_3D	1S/C19H14Cl2N2O3S/c1-27(25,26)13-6-7-14(17(21)11-13)19(24)23-12-5-8-16(20)15(10-12)18-4-2-3-9-22-18/h2-11H,1H3,(H,23,24)
AuxInfo	1/1/N:19,1,2,7,4,5,3,6,10,8,9,13,14,12,11,15,16,17,18,26,27,20,21,22,23,24,25/E:(25,26)/F:m/E:m/CRV:27.6/rA:41nCCCCCCCCCCCCCCCCCCCNNOOOSClClHHHHHHHHHHHHHH/rB:d1;;;d3;d4;s1;;;s2;s8;s3;s4d8;s5d9;s6d11;s9d12;d7s11;s12;;d10s17;s13s18;d18;;;s14s19d23d24;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s21;/rC:;-.8675,.4975,0;2.5965,6.5029,0;3.47,3.0053,0;2.5965,7.5029,0;3.47,2.0001,0;.8675,.4975,0;1.735,3.0053,0;4.3316,7.508,0;-.8675,1.5027,0;1.735,2.0001,0;3.4685,6.0028,0;2.6025,3.5028,0;3.4596,8.008,0;2.6025,1.4924,0;4.3405,6.5028,0;.8675,1.5027,0;3.4685,5.0028,0;3.4508,10.008,0;0,2.0104,0;2.6025,4.5028,0;4.3345,4.5028,0;4.4552,9.0124,0;2.4552,9.0036,0;3.4552,9.008,0;2.6025,.4924,0;5.208,6.0054,0;0,-.5,0;-1.3001,.2469,0;2.1639,6.2522,0;3.9026,3.256,0;2.1627,7.7516,0;3.9037,1.7514,0;1.3001,.2469,0;1.3023,3.256,0;4.7631,7.7605,0;-1.3012,1.7514,0;3.9508,10.0102,0;2.9508,10.0058,0;3.4486,10.508,0;2.1695,4.7528,0;
Duplicates	DB08828
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08828.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08828.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08828.sdf