CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08132 (7687)

Formula C₁₀H₉NO₃S

MW 223.25

InChIKey NFVBVKHGDDDCEA-QMLCPYSLNA-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 0.7

logP 2.9739

PSA 88.77

MR 56.9654

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -73.44785

PM7_Total_Energy_ev -2598.11043

PM7_Electronic_Energy_ev -14832.57309

PM7_Dipole_Debye 2.89227

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.875

PM7_LUMO_Energy_ev -1.155

PM7_COSMO_Area_square_ang 220.58

PM7_COSMO_Volue_cubic_ang 234.63

PM7_Electron_Affinity_ev 1.155

PM7_Ionization_Energy_ev 8.875

PM7_Energy_Gap_ev 7.72

PM7_Global_Hardness_ev 3.86

PM7_Global_Softness_ev 0.25906735751295334

PM7_Chemical_Potential_ev -5.015

PM7_Electronigativity_ev 5.015

PM7_Back_Donation_Energy_ev -0.965

PM7_Electrophilicity_ev 3.2578011658031087

OPENEYE_Name 5-hydroxynaphthalene-1-sulfonamide

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

Canonical_SMILES Oc1cccc2c1cccc2S(=O)(=O)N

InChI 1/C10H9NO3S/c11-15(13,14)10-6-2-3-7-8(10)4-1-5-9(7)12/h1-6,12H,(H2,11,13,14)/f/h11H2

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

AuxInfo 1/1/N:1,2,4,3,5,6,7,8,9,10,11,14,12,13,15/E:(13,14)/F:m/E:m/CRV:15.6/rA:24nCCCCCCCCCCNOOOSHHHHHHHHH/rB:;d1;d2;s1;s2;s4;s3d7;d5s7;d6s8;;;;s9;s10s11d12d13;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;2.5939,4.2624,0;3.5965,3.2651,0;1.5965,3.2597,0;.8676,-1.4978,0;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;3.0262,4.5135,0;2.1602,4.5112,0;1.3005,-1.7479,0;

Duplicates DB08132

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08132.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08132.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08132.sdf

Formula	C₁₀H₉NO₃S
MW	223.25
InChIKey	NFVBVKHGDDDCEA-QMLCPYSLNA-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	0.7
logP	2.9739
PSA	88.77
MR	56.9654
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-73.44785
PM7_Total_Energy_ev	-2598.11043
PM7_Electronic_Energy_ev	-14832.57309
PM7_Dipole_Debye	2.89227
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.875
PM7_LUMO_Energy_ev	-1.155
PM7_COSMO_Area_square_ang	220.58
PM7_COSMO_Volue_cubic_ang	234.63
PM7_Electron_Affinity_ev	1.155
PM7_Ionization_Energy_ev	8.875
PM7_Energy_Gap_ev	7.72
PM7_Global_Hardness_ev	3.86
PM7_Global_Softness_ev	0.25906735751295334
PM7_Chemical_Potential_ev	-5.015
PM7_Electronigativity_ev	5.015
PM7_Back_Donation_Energy_ev	-0.965
PM7_Electrophilicity_ev	3.2578011658031087
OPENEYE_Name	5-hydroxynaphthalene-1-sulfonamide
SMILES	c1cc2c(cccc2S(=O)(=O)N)c(c1)O
Canonical_SMILES	Oc1cccc2c1cccc2S(=O)(=O)N
InChI	1/C10H9NO3S/c11-15(13,14)10-6-2-3-7-8(10)4-1-5-9(7)12/h1-6,12H,(H2,11,13,14)/f/h11H2
InChI_3D	1S/C10H9NO3S/c11-15(13,14)10-6-2-3-7-8(10)4-1-5-9(7)12/h1-6,12H,(H2,11,13,14)
AuxInfo	1/1/N:1,2,4,3,5,6,7,8,9,10,11,14,12,13,15/E:(13,14)/F:m/E:m/CRV:15.6/rA:24nCCCCCCCCCCNOOOSHHHHHHHHH/rB:;d1;d2;s1;s2;s4;s3d7;d5s7;d6s8;;;;s9;s10s11d12d13;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;2.5939,4.2624,0;3.5965,3.2651,0;1.5965,3.2597,0;.8676,-1.4978,0;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;3.0262,4.5135,0;2.1602,4.5112,0;1.3005,-1.7479,0;
Duplicates	DB08132
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08132.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08132.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08132.sdf