CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12921 (10684)

Formula C₁₄H₁₁ClN₄O₂S

MW 334.78

InChIKey CTSNHMQGVWXIEG-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.31

logP 4.4012

PSA 106.35

MR 86.0661

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.35653

PM7_Total_Energy_ev -3645.8355

PM7_Electronic_Energy_ev -25531.25673

PM7_Dipole_Debye 6.90669

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.937

PM7_LUMO_Energy_ev -1.786

PM7_COSMO_Area_square_ang 306.48

PM7_COSMO_Volue_cubic_ang 355.79

PM7_Electron_Affinity_ev 1.786

PM7_Ionization_Energy_ev 8.937

PM7_Energy_Gap_ev 7.151

PM7_Global_Hardness_ev 3.5755

PM7_Global_Softness_ev 0.27968116347364

PM7_Chemical_Potential_ev -5.3615

PM7_Electronigativity_ev 5.3615

PM7_Back_Donation_Energy_ev -0.893875

PM7_Electrophilicity_ev 4.019812928261781

OPENEYE_Name 4-amino-~{N}-(5-chloroquinoxalin-2-yl)benzenesulfonamide

SMILES c1cc2c(c(c1)Cl)ncc(n2)NS(=O)(=O)c3ccc(cc3)N

Canonical_SMILES Nc1ccc(cc1)S(=O)(=O)Nc1cnc2c(n1)cccc2Cl

InChI 1/C14H11ClN4O2S/c15-11-2-1-3-12-14(11)17-8-13(18-12)19-22(20,21)10-6-4-9(16)5-7-10/h1-8H,16H2,(H,18,19)/f/h19H

InChI_3D 1S/C14H11ClN4O2S/c15-11-2-1-3-12-14(11)17-8-13(18-12)19-22(20,21)10-6-4-9(16)5-7-10/h1-8H,16H2,(H,18,19)

AuxInfo 1/1/N:1,7,2,3,4,5,6,8,11,12,13,9,14,10,22,17,15,16,18,19,20,21/E:(4,5)(6,7)(20,21)/F:m/E:m/CRV:22.6/rA:33nCCCCCCCCCCCCCCNNNNOOSClHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;s2;s9;s3d4;s5d6;d7s10;d8;s8d10;d9s14;s11;s14;;;s12s18d19d20;s13;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;/rC:;.8679,.5078,0;8.4651,-.1266,0;7.598,-1.6294,0;7.5944,.3757,0;6.7273,-1.1271,0;0,-1.0057,0;3.4748,-1.0035,0;1.7358,0,0;1.7371,-1.0057,0;8.4625,-1.1267,0;6.7211,-.1219,0;.8679,-1.5035,0;3.4735,.0022,0;2.6038,-1.5046,0;2.6012,.5067,0;9.3286,-1.6264,0;4.9888,.8776,0;6.3547,1.244,0;5.3552,-.4883,0;5.855,.3778,0;.8676,-2.5035,0;-.4337,.2487,0;.8679,1.0078,0;8.8984,.1229,0;7.5989,-2.1294,0;7.5958,.8757,0;6.2951,-1.3784,0;-.4327,-1.2563,0;3.9078,-1.2536,0;9.3288,-2.1264,0;9.7616,-1.3763,0;4.9887,1.3776,0;

Duplicates DB12921

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12921.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12921.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12921.sdf

Formula	C₁₄H₁₁ClN₄O₂S
MW	334.78
InChIKey	CTSNHMQGVWXIEG-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.31
logP	4.4012
PSA	106.35
MR	86.0661
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.35653
PM7_Total_Energy_ev	-3645.8355
PM7_Electronic_Energy_ev	-25531.25673
PM7_Dipole_Debye	6.90669
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.937
PM7_LUMO_Energy_ev	-1.786
PM7_COSMO_Area_square_ang	306.48
PM7_COSMO_Volue_cubic_ang	355.79
PM7_Electron_Affinity_ev	1.786
PM7_Ionization_Energy_ev	8.937
PM7_Energy_Gap_ev	7.151
PM7_Global_Hardness_ev	3.5755
PM7_Global_Softness_ev	0.27968116347364
PM7_Chemical_Potential_ev	-5.3615
PM7_Electronigativity_ev	5.3615
PM7_Back_Donation_Energy_ev	-0.893875
PM7_Electrophilicity_ev	4.019812928261781
OPENEYE_Name	4-amino-~{N}-(5-chloroquinoxalin-2-yl)benzenesulfonamide
SMILES	c1cc2c(c(c1)Cl)ncc(n2)NS(=O)(=O)c3ccc(cc3)N
Canonical_SMILES	Nc1ccc(cc1)S(=O)(=O)Nc1cnc2c(n1)cccc2Cl
InChI	1/C14H11ClN4O2S/c15-11-2-1-3-12-14(11)17-8-13(18-12)19-22(20,21)10-6-4-9(16)5-7-10/h1-8H,16H2,(H,18,19)/f/h19H
InChI_3D	1S/C14H11ClN4O2S/c15-11-2-1-3-12-14(11)17-8-13(18-12)19-22(20,21)10-6-4-9(16)5-7-10/h1-8H,16H2,(H,18,19)
AuxInfo	1/1/N:1,7,2,3,4,5,6,8,11,12,13,9,14,10,22,17,15,16,18,19,20,21/E:(4,5)(6,7)(20,21)/F:m/E:m/CRV:22.6/rA:33nCCCCCCCCCCCCCCNNNNOOSClHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;s2;s9;s3d4;s5d6;d7s10;d8;s8d10;d9s14;s11;s14;;;s12s18d19d20;s13;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;/rC:;.8679,.5078,0;8.4651,-.1266,0;7.598,-1.6294,0;7.5944,.3757,0;6.7273,-1.1271,0;0,-1.0057,0;3.4748,-1.0035,0;1.7358,0,0;1.7371,-1.0057,0;8.4625,-1.1267,0;6.7211,-.1219,0;.8679,-1.5035,0;3.4735,.0022,0;2.6038,-1.5046,0;2.6012,.5067,0;9.3286,-1.6264,0;4.9888,.8776,0;6.3547,1.244,0;5.3552,-.4883,0;5.855,.3778,0;.8676,-2.5035,0;-.4337,.2487,0;.8679,1.0078,0;8.8984,.1229,0;7.5989,-2.1294,0;7.5958,.8757,0;6.2951,-1.3784,0;-.4327,-1.2563,0;3.9078,-1.2536,0;9.3288,-2.1264,0;9.7616,-1.3763,0;4.9887,1.3776,0;
Duplicates	DB12921
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12921.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12921.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12921.sdf