CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13773 (11557)

Formula C₁₁H₁₂N₄O₃S

MW 280.3

InChIKey VLYWMPOKSSWJAL-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.61

logP 2.6032

PSA 115.58

MR 70.0421

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.37643

PM7_Total_Energy_ev -3318.93694

PM7_Electronic_Energy_ev -21388.66454

PM7_Dipole_Debye 5.91767

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.792

PM7_LUMO_Energy_ev -1.117

PM7_COSMO_Area_square_ang 279.72

PM7_COSMO_Volue_cubic_ang 301.73

PM7_Electron_Affinity_ev 1.117

PM7_Ionization_Energy_ev 8.792

PM7_Energy_Gap_ev 7.675

PM7_Global_Hardness_ev 3.8375

PM7_Global_Softness_ev 0.26058631921824105

PM7_Chemical_Potential_ev -4.9545

PM7_Electronigativity_ev 4.9545

PM7_Back_Donation_Energy_ev -0.959375

PM7_Electrophilicity_ev 3.198315342019544

OPENEYE_Name 4-amino-~{N}-(6-methoxypyridazin-3-yl)benzenesulfonamide

SMILES c1cc(ccc1N)S(=O)(=O)Nc2ccc(nn2)OC

Canonical_SMILES COc1ccc(nn1)NS(=O)(=O)c1ccc(cc1)N

InChI 1/C11H12N4O3S/c1-18-11-7-6-10(13-14-11)15-19(16,17)9-4-2-8(12)3-5-9/h2-7H,12H2,1H3,(H,13,15)/f/h15H

InChI_3D 1S/C11H12N4O3S/c1-18-11-7-6-10(13-14-11)15-19(16,17)9-4-2-8(12)3-5-9/h2-7H,12H2,1H3,(H,13,15)

AuxInfo 1/1/N:11,1,2,3,4,5,6,7,8,9,10,14,12,13,15,16,17,18,19/E:(2,3)(4,5)(16,17)/F:m/E:m/CRV:19.6/rA:31nCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;s5;s6;;d9;d10s12;s7;s9;;;s10s11;s8s15d16d17;s1;s2;s3;s4;s5;s6;s11;s11;s11;s14;s14;s15;/rC:-1.7451,5.013,0;-.0101,5.018,0;-1.7422,4.0078,0;-.0072,4.0128,0;;.8674,-.4976,0;-.8791,5.513,0;-.8732,3.5026,0;0,1.0051,0;1.7348,0,0;3.4668,-.0024,0;.8674,1.5126,0;1.7348,1.0051,0;-.8819,6.513,0;-.8675,1.5026,0;-1.8704,2.4997,0;.1296,2.5055,0;2.6001,-.5012,0;-.8704,2.5026,0;-2.1785,5.2623,0;.4218,5.2699,0;-2.1752,3.7578,0;.4272,3.7653,0;-.4327,-.2506,0;.8674,-.9976,0;3.7162,-.4358,0;3.2174,.431,0;3.9002,.247,0;-.4497,6.7642,0;-1.3157,6.7617,0;-1.2998,1.2513,0;

Duplicates DB13773

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13773.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13773.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13773.sdf

Formula	C₁₁H₁₂N₄O₃S
MW	280.3
InChIKey	VLYWMPOKSSWJAL-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.61
logP	2.6032
PSA	115.58
MR	70.0421
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.37643
PM7_Total_Energy_ev	-3318.93694
PM7_Electronic_Energy_ev	-21388.66454
PM7_Dipole_Debye	5.91767
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.792
PM7_LUMO_Energy_ev	-1.117
PM7_COSMO_Area_square_ang	279.72
PM7_COSMO_Volue_cubic_ang	301.73
PM7_Electron_Affinity_ev	1.117
PM7_Ionization_Energy_ev	8.792
PM7_Energy_Gap_ev	7.675
PM7_Global_Hardness_ev	3.8375
PM7_Global_Softness_ev	0.26058631921824105
PM7_Chemical_Potential_ev	-4.9545
PM7_Electronigativity_ev	4.9545
PM7_Back_Donation_Energy_ev	-0.959375
PM7_Electrophilicity_ev	3.198315342019544
OPENEYE_Name	4-amino-~{N}-(6-methoxypyridazin-3-yl)benzenesulfonamide
SMILES	c1cc(ccc1N)S(=O)(=O)Nc2ccc(nn2)OC
Canonical_SMILES	COc1ccc(nn1)NS(=O)(=O)c1ccc(cc1)N
InChI	1/C11H12N4O3S/c1-18-11-7-6-10(13-14-11)15-19(16,17)9-4-2-8(12)3-5-9/h2-7H,12H2,1H3,(H,13,15)/f/h15H
InChI_3D	1S/C11H12N4O3S/c1-18-11-7-6-10(13-14-11)15-19(16,17)9-4-2-8(12)3-5-9/h2-7H,12H2,1H3,(H,13,15)
AuxInfo	1/1/N:11,1,2,3,4,5,6,7,8,9,10,14,12,13,15,16,17,18,19/E:(2,3)(4,5)(16,17)/F:m/E:m/CRV:19.6/rA:31nCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;s5;s6;;d9;d10s12;s7;s9;;;s10s11;s8s15d16d17;s1;s2;s3;s4;s5;s6;s11;s11;s11;s14;s14;s15;/rC:-1.7451,5.013,0;-.0101,5.018,0;-1.7422,4.0078,0;-.0072,4.0128,0;;.8674,-.4976,0;-.8791,5.513,0;-.8732,3.5026,0;0,1.0051,0;1.7348,0,0;3.4668,-.0024,0;.8674,1.5126,0;1.7348,1.0051,0;-.8819,6.513,0;-.8675,1.5026,0;-1.8704,2.4997,0;.1296,2.5055,0;2.6001,-.5012,0;-.8704,2.5026,0;-2.1785,5.2623,0;.4218,5.2699,0;-2.1752,3.7578,0;.4272,3.7653,0;-.4327,-.2506,0;.8674,-.9976,0;3.7162,-.4358,0;3.2174,.431,0;3.9002,.247,0;-.4497,6.7642,0;-1.3157,6.7617,0;-1.2998,1.2513,0;
Duplicates	DB13773
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13773.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13773.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13773.sdf