CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07176 (6564)

Formula C₁₀H₉NO₃S

MW 223.25

InChIKey DQNAQOYOSRJXFZ-XWKXFZRBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.48

logP 3.3307

PSA 88.77

MR 58.2112

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -81.18186

PM7_Total_Energy_ev -2598.43812

PM7_Electronic_Energy_ev -14869.25519

PM7_Dipole_Debye 6.8923

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.406

PM7_LUMO_Energy_ev -1.13

PM7_COSMO_Area_square_ang 220.24

PM7_COSMO_Volue_cubic_ang 235.85

PM7_Electron_Affinity_ev 1.13

PM7_Ionization_Energy_ev 8.406

PM7_Energy_Gap_ev 7.276

PM7_Global_Hardness_ev 3.638

PM7_Global_Softness_ev 0.2748763056624519

PM7_Chemical_Potential_ev -4.768

PM7_Electronigativity_ev 4.768

PM7_Back_Donation_Energy_ev -0.9095

PM7_Electrophilicity_ev 3.1244947773501925

OPENEYE_Name 5-aminonaphthalene-1-sulfonic acid

SMILES c1cc2c(cccc2S(=O)(=O)O)c(c1)N

Canonical_SMILES Nc1cccc2c1cccc2S(=O)(=O)O

InChI 1/C10H9NO3S/c11-9-5-1-4-8-7(9)3-2-6-10(8)15(12,13)14/h1-6H,11H2,(H,12,13,14)/f/h12H

InChI_3D 1S/C10H9NO3S/c11-9-5-1-4-8-7(9)3-2-6-10(8)15(12,13)14/h1-6H,11H2,(H,12,13,14)

AuxInfo 1/1/N:1,2,4,3,5,6,7,8,9,10,11,12,13,14,15/E:(12,13,14)/F:1,2,4,3,5,6,7,8,9,10,11,14,12,13,15/E:(13,14)/CRV:15.6/rA:24nCCCCCCCCCCNOOOSHHHHHHHHH/rB:;d1;d2;s1;s2;s4;s3d7;d5s7;d6s8;s9;;;;s10d12d13s14;s1;s2;s3;s4;s5;s6;s11;s11;s14;/rC:0,1.0057,0;3.4748,.0022,0;.8679,1.5135,0;2.6038,-.4989,0;;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;.8679,-.4978,0;2.6012,1.5124,0;.8676,-1.4978,0;1.5965,3.2597,0;3.5965,3.2651,0;2.5939,4.2624,0;2.5965,3.2624,0;-.4337,1.2544,0;3.9078,-.2479,0;.8679,2.0135,0;2.6037,-.9989,0;-.4327,-.2506,0;3.9064,1.258,0;1.3005,-1.7479,0;.4345,-1.7477,0;2.1602,4.5112,0;

Duplicates DB07176

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07176.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07176.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07176.sdf

Formula	C₁₀H₉NO₃S
MW	223.25
InChIKey	DQNAQOYOSRJXFZ-XWKXFZRBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.48
logP	3.3307
PSA	88.77
MR	58.2112
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-81.18186
PM7_Total_Energy_ev	-2598.43812
PM7_Electronic_Energy_ev	-14869.25519
PM7_Dipole_Debye	6.8923
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.406
PM7_LUMO_Energy_ev	-1.13
PM7_COSMO_Area_square_ang	220.24
PM7_COSMO_Volue_cubic_ang	235.85
PM7_Electron_Affinity_ev	1.13
PM7_Ionization_Energy_ev	8.406
PM7_Energy_Gap_ev	7.276
PM7_Global_Hardness_ev	3.638
PM7_Global_Softness_ev	0.2748763056624519
PM7_Chemical_Potential_ev	-4.768
PM7_Electronigativity_ev	4.768
PM7_Back_Donation_Energy_ev	-0.9095
PM7_Electrophilicity_ev	3.1244947773501925
OPENEYE_Name	5-aminonaphthalene-1-sulfonic acid
SMILES	c1cc2c(cccc2S(=O)(=O)O)c(c1)N
Canonical_SMILES	Nc1cccc2c1cccc2S(=O)(=O)O
InChI	1/C10H9NO3S/c11-9-5-1-4-8-7(9)3-2-6-10(8)15(12,13)14/h1-6H,11H2,(H,12,13,14)/f/h12H
InChI_3D	1S/C10H9NO3S/c11-9-5-1-4-8-7(9)3-2-6-10(8)15(12,13)14/h1-6H,11H2,(H,12,13,14)
AuxInfo	1/1/N:1,2,4,3,5,6,7,8,9,10,11,12,13,14,15/E:(12,13,14)/F:1,2,4,3,5,6,7,8,9,10,11,14,12,13,15/E:(13,14)/CRV:15.6/rA:24nCCCCCCCCCCNOOOSHHHHHHHHH/rB:;d1;d2;s1;s2;s4;s3d7;d5s7;d6s8;s9;;;;s10d12d13s14;s1;s2;s3;s4;s5;s6;s11;s11;s14;/rC:0,1.0057,0;3.4748,.0022,0;.8679,1.5135,0;2.6038,-.4989,0;;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;.8679,-.4978,0;2.6012,1.5124,0;.8676,-1.4978,0;1.5965,3.2597,0;3.5965,3.2651,0;2.5939,4.2624,0;2.5965,3.2624,0;-.4337,1.2544,0;3.9078,-.2479,0;.8679,2.0135,0;2.6037,-.9989,0;-.4327,-.2506,0;3.9064,1.258,0;1.3005,-1.7479,0;.4345,-1.7477,0;2.1602,4.5112,0;
Duplicates	DB07176
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07176.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07176.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07176.sdf