CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07992 (7504)

Formula C₈H₇NO₄S

MW 213.21

InChIKey BXFFHSIDQOFMLE-KZFATGLANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 22

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.02

logP 2.4303

PSA 87.77

MR 50.5195

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -107.43989

PM7_Total_Energy_ev -2620.29724

PM7_Electronic_Energy_ev -13758.32541

PM7_Dipole_Debye 3.05807

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.608

PM7_LUMO_Energy_ev -0.482

PM7_COSMO_Area_square_ang 210.88

PM7_COSMO_Volue_cubic_ang 214.63

PM7_Electron_Affinity_ev 0.482

PM7_Ionization_Energy_ev 8.608

PM7_Energy_Gap_ev 8.126

PM7_Global_Hardness_ev 4.063

PM7_Global_Softness_ev 0.24612355402412012

PM7_Chemical_Potential_ev -4.545

PM7_Electronigativity_ev 4.545

PM7_Back_Donation_Energy_ev -1.01575

PM7_Electrophilicity_ev 2.54209020428255

OPENEYE_Name 1~{H}-indol-3-yl hydrogen sulfate

SMILES c1ccc2c(c1)c(c[nH]2)OS(=O)(=O)O

Canonical_SMILES OS(=O)(=O)Oc1c[nH]c2c1cccc2

InChI 1/C8H7NO4S/c10-14(11,12)13-8-5-9-7-4-2-1-3-6(7)8/h1-5,9H,(H,10,11,12)/f/h10H

InChI_3D 1S/C8H7NO4S/c10-14(11,12)13-8-5-9-7-4-2-1-3-6(7)8/h1-5,9H,(H,10,11,12)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14/E:(10,11,12)/F:1,2,3,4,5,6,7,8,9,12,10,11,13,14/E:(11,12)/CRV:14.6/rA:21nCCCCCCCCNOOOOSHHHHHHH/rB:d1;s1;s2;;d3;d4s6;d5s6;s5s7;;;;s8;d10d11s12s13;s1;s2;s3;s4;s5;s9;s12;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;1.736,1.0058,0;2.6938,-.3125,0;2.6938,1.3169,0;4.1889,-.4934,0;3.7729,-2.4497,0;4.959,-1.6795,0;3.0028,-1.2636,0;3.9809,-1.4715,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;2.8483,1.7924,0;5.2936,-1.3079,0;

Duplicates DB07992

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07992.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07992.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07992.sdf

Formula	C₈H₇NO₄S
MW	213.21
InChIKey	BXFFHSIDQOFMLE-KZFATGLANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	22
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.02
logP	2.4303
PSA	87.77
MR	50.5195
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-107.43989
PM7_Total_Energy_ev	-2620.29724
PM7_Electronic_Energy_ev	-13758.32541
PM7_Dipole_Debye	3.05807
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.608
PM7_LUMO_Energy_ev	-0.482
PM7_COSMO_Area_square_ang	210.88
PM7_COSMO_Volue_cubic_ang	214.63
PM7_Electron_Affinity_ev	0.482
PM7_Ionization_Energy_ev	8.608
PM7_Energy_Gap_ev	8.126
PM7_Global_Hardness_ev	4.063
PM7_Global_Softness_ev	0.24612355402412012
PM7_Chemical_Potential_ev	-4.545
PM7_Electronigativity_ev	4.545
PM7_Back_Donation_Energy_ev	-1.01575
PM7_Electrophilicity_ev	2.54209020428255
OPENEYE_Name	1~{H}-indol-3-yl hydrogen sulfate
SMILES	c1ccc2c(c1)c(c[nH]2)OS(=O)(=O)O
Canonical_SMILES	OS(=O)(=O)Oc1c[nH]c2c1cccc2
InChI	1/C8H7NO4S/c10-14(11,12)13-8-5-9-7-4-2-1-3-6(7)8/h1-5,9H,(H,10,11,12)/f/h10H
InChI_3D	1S/C8H7NO4S/c10-14(11,12)13-8-5-9-7-4-2-1-3-6(7)8/h1-5,9H,(H,10,11,12)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14/E:(10,11,12)/F:1,2,3,4,5,6,7,8,9,12,10,11,13,14/E:(11,12)/CRV:14.6/rA:21nCCCCCCCCNOOOOSHHHHHHH/rB:d1;s1;s2;;d3;d4s6;d5s6;s5s7;;;;s8;d10d11s12s13;s1;s2;s3;s4;s5;s9;s12;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;1.736,1.0058,0;2.6938,-.3125,0;2.6938,1.3169,0;4.1889,-.4934,0;3.7729,-2.4497,0;4.959,-1.6795,0;3.0028,-1.2636,0;3.9809,-1.4715,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;2.8483,1.7924,0;5.2936,-1.3079,0;
Duplicates	DB07992
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07992.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07992.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07992.sdf