CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184423 (99145)

Formula C₈H₇NO₄

MW 181.15

InChIKey VIOUPUHIJLAHAC-ULJANMDQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.45

logP 1.1909

PSA 86.63

MR 43.622

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -146.67409

PM7_Total_Energy_ev -2444.87348

PM7_Electronic_Energy_ev -12146.2573

PM7_Dipole_Debye 5.14529

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.758

PM7_LUMO_Energy_ev -1.088

PM7_COSMO_Area_square_ang 195.04

PM7_COSMO_Volue_cubic_ang 195.11

PM7_Electron_Affinity_ev 1.088

PM7_Ionization_Energy_ev 9.758

PM7_Energy_Gap_ev 8.67

PM7_Global_Hardness_ev 4.335

PM7_Global_Softness_ev 0.2306805074971165

PM7_Chemical_Potential_ev -5.423

PM7_Electronigativity_ev 5.423

PM7_Back_Donation_Energy_ev -1.08375

PM7_Electrophilicity_ev 3.3920333333333335

OPENEYE_Name (2-hydroxybenzoyl)carbamic acid

SMILES c1ccc(c(c1)C(=O)NC(=O)O)O

Canonical_SMILES OC(=O)NC(=O)c1ccccc1O

InChI 1/C8H7NO4/c10-6-4-2-1-3-5(6)7(11)9-8(12)13/h1-4,10H,(H,9,11)(H,12,13)/f/h9,12H

InChI_3D 1S/C8H7NO4/c10-6-4-2-1-3-5(6)7(11)9-8(12)13/h1-4,10H,(H,9,11)(H,12,13)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,12,10,11,13/E:(12,13)/F:1,2,3,4,5,6,7,8,9,12,10,13,11/rA:20nCCCCCCCCNOOOOHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;s7s8;d7;d8;s6;s8;s1;s2;s3;s4;s9;s12;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;2.6054,3.4976,0;1.7379,3.0001,0;2.5995,1.4976,0;3.47,2.995,0;0,3.0104,0;2.6084,4.4976,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3057,3.2514,0;-.433,3.2604,0;3.0421,4.7463,0;

Duplicates ChEBI184423

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184423.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184423.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184423.sdf

Formula	C₈H₇NO₄
MW	181.15
InChIKey	VIOUPUHIJLAHAC-ULJANMDQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.45
logP	1.1909
PSA	86.63
MR	43.622
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-146.67409
PM7_Total_Energy_ev	-2444.87348
PM7_Electronic_Energy_ev	-12146.2573
PM7_Dipole_Debye	5.14529
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.758
PM7_LUMO_Energy_ev	-1.088
PM7_COSMO_Area_square_ang	195.04
PM7_COSMO_Volue_cubic_ang	195.11
PM7_Electron_Affinity_ev	1.088
PM7_Ionization_Energy_ev	9.758
PM7_Energy_Gap_ev	8.67
PM7_Global_Hardness_ev	4.335
PM7_Global_Softness_ev	0.2306805074971165
PM7_Chemical_Potential_ev	-5.423
PM7_Electronigativity_ev	5.423
PM7_Back_Donation_Energy_ev	-1.08375
PM7_Electrophilicity_ev	3.3920333333333335
OPENEYE_Name	(2-hydroxybenzoyl)carbamic acid
SMILES	c1ccc(c(c1)C(=O)NC(=O)O)O
Canonical_SMILES	OC(=O)NC(=O)c1ccccc1O
InChI	1/C8H7NO4/c10-6-4-2-1-3-5(6)7(11)9-8(12)13/h1-4,10H,(H,9,11)(H,12,13)/f/h9,12H
InChI_3D	1S/C8H7NO4/c10-6-4-2-1-3-5(6)7(11)9-8(12)13/h1-4,10H,(H,9,11)(H,12,13)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,12,10,11,13/E:(12,13)/F:1,2,3,4,5,6,7,8,9,12,10,13,11/rA:20nCCCCCCCCNOOOOHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;s7s8;d7;d8;s6;s8;s1;s2;s3;s4;s9;s12;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;2.6054,3.4976,0;1.7379,3.0001,0;2.5995,1.4976,0;3.47,2.995,0;0,3.0104,0;2.6084,4.4976,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3057,3.2514,0;-.433,3.2604,0;3.0421,4.7463,0;
Duplicates	ChEBI184423
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184423.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184423.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184423.sdf