CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7308 (3276)

Formula C₈H₉NO₂

MW 151.16

InChIKey ZVIDMSBTYRSMAR-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.69

logP 1.4995

PSA 49.33

MR 42.707

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -65.62999

PM7_Total_Energy_ev -1881.11731

PM7_Electronic_Energy_ev -9124.22611

PM7_Dipole_Debye 5.1542

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.603

PM7_LUMO_Energy_ev -0.195

PM7_COSMO_Area_square_ang 184.05

PM7_COSMO_Volue_cubic_ang 182.47

PM7_Electron_Affinity_ev 0.195

PM7_Ionization_Energy_ev 8.603

PM7_Energy_Gap_ev 8.408

PM7_Global_Hardness_ev 4.204

PM7_Global_Softness_ev 0.23786869647954328

PM7_Chemical_Potential_ev -4.399

PM7_Electronigativity_ev 4.399

PM7_Back_Donation_Energy_ev -1.051

PM7_Electrophilicity_ev 2.301522478591817

OPENEYE_Name 4-(methylamino)benzoic acid

SMILES c1cc(ccc1C(=O)O)NC

Canonical_SMILES CNc1ccc(cc1)C(=O)O

InChI 1/C8H9NO2/c1-9-7-4-2-6(3-5-7)8(10)11/h2-5,9H,1H3,(H,10,11)/f/h10H

InChI_3D 1S/C8H9NO2/c1-9-7-4-2-6(3-5-7)8(10)11/h2-5,9H,1H3,(H,10,11)

AuxInfo 1/1/N:8,1,2,3,4,5,6,7,9,10,11/E:(2,3)(4,5)(10,11)/F:8,1,2,3,4,5,6,7,9,11,10/E:(2,3)(4,5)/rA:20nCCCCCCCCNOOHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s6s8;d7;s7;s1;s2;s3;s4;s8;s8;s8;s9;s11;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;-.866,3.5104,0;0,3.0104,0;-.866,-1.5,0;.866,-1.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;.433,3.2604,0;.866,-2,0;

Duplicates ChEBI7308

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7308.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7308.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7308.sdf

Formula	C₈H₉NO₂
MW	151.16
InChIKey	ZVIDMSBTYRSMAR-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.69
logP	1.4995
PSA	49.33
MR	42.707
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-65.62999
PM7_Total_Energy_ev	-1881.11731
PM7_Electronic_Energy_ev	-9124.22611
PM7_Dipole_Debye	5.1542
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.603
PM7_LUMO_Energy_ev	-0.195
PM7_COSMO_Area_square_ang	184.05
PM7_COSMO_Volue_cubic_ang	182.47
PM7_Electron_Affinity_ev	0.195
PM7_Ionization_Energy_ev	8.603
PM7_Energy_Gap_ev	8.408
PM7_Global_Hardness_ev	4.204
PM7_Global_Softness_ev	0.23786869647954328
PM7_Chemical_Potential_ev	-4.399
PM7_Electronigativity_ev	4.399
PM7_Back_Donation_Energy_ev	-1.051
PM7_Electrophilicity_ev	2.301522478591817
OPENEYE_Name	4-(methylamino)benzoic acid
SMILES	c1cc(ccc1C(=O)O)NC
Canonical_SMILES	CNc1ccc(cc1)C(=O)O
InChI	1/C8H9NO2/c1-9-7-4-2-6(3-5-7)8(10)11/h2-5,9H,1H3,(H,10,11)/f/h10H
InChI_3D	1S/C8H9NO2/c1-9-7-4-2-6(3-5-7)8(10)11/h2-5,9H,1H3,(H,10,11)
AuxInfo	1/1/N:8,1,2,3,4,5,6,7,9,10,11/E:(2,3)(4,5)(10,11)/F:8,1,2,3,4,5,6,7,9,11,10/E:(2,3)(4,5)/rA:20nCCCCCCCCNOOHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s6s8;d7;s7;s1;s2;s3;s4;s8;s8;s8;s9;s11;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;-.866,3.5104,0;0,3.0104,0;-.866,-1.5,0;.866,-1.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;.433,3.2604,0;.866,-2,0;
Duplicates	ChEBI7308
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7308.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7308.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7308.sdf