CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29585_s0_p0 (8710)

Formula C₇H₉NO₂

MW 139.15

InChIKey KFNRJXCQEJIBER-BGGKNDAXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.54

logP 0.9849

PSA 63.32

MR 37.1802

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.2048

PM7_Total_Energy_ev -1757.70772

PM7_Electronic_Energy_ev -8359.88944

PM7_Dipole_Debye 1.53968

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.66

PM7_LUMO_Energy_ev -0.828

PM7_COSMO_Area_square_ang 169.93

PM7_COSMO_Volue_cubic_ang 168.12

PM7_Electron_Affinity_ev 0.828

PM7_Ionization_Energy_ev 9.66

PM7_Energy_Gap_ev 8.832

PM7_Global_Hardness_ev 4.416

PM7_Global_Softness_ev 0.22644927536231885

PM7_Chemical_Potential_ev -5.244

PM7_Electronigativity_ev 5.244

PM7_Back_Donation_Energy_ev -1.104

PM7_Electrophilicity_ev 3.113625

OPENEYE_Name (5~{S})-5-aminocyclohexa-1,3-diene-1-carboxylic acid

SMILES C1=CC(CC(=C1)C(=O)O)N

Canonical_SMILES N[C@@H]1C=CC=C(C1)C(=O)O

InChI 1/C7H9NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-3,6H,4,8H2,(H,9,10)/f/h9H

InChI_3D 1S/C7H9NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-3,6H,4,8H2,(H,9,10)/t6-/m1/s1

AuxInfo 1/1/N:1,2,3,6,4,7,5,8,9,10/E:(9,10)/F:1,2,3,6,4,7,5,8,10,9/rA:19cCCCCCCCNOOHHHHHHHHH/rB:s1;d1;d2;s4;s4;s3s6;s7;d5;s5;s1;s2;s3;s6;s6;s7;s8;s8;s10;/rC:0,1.0052,0;;.8675,1.5129,0;.8675,-.4975,0;.8675,-1.4975,0;1.735,0,0;1.735,1.0052,0;3.4578,.6979,0;.0015,-1.9975,0;1.7335,-1.9975,0;-.4337,1.2539,0;-.4326,-.2506,0;.8675,2.0129,0;2.2275,.0863,0;1.9051,-.4702,0;1.9079,1.4744,0;3.78,1.0803,0;3.6279,.2277,0;1.7335,-2.4975,0;

Duplicates ChEBI29585_s0_p0;ChEBI42790_p0;ChEBI145084_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29585_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29585_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29585_s0_p0.sdf

Formula	C₇H₉NO₂
MW	139.15
InChIKey	KFNRJXCQEJIBER-BGGKNDAXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.54
logP	0.9849
PSA	63.32
MR	37.1802
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.2048
PM7_Total_Energy_ev	-1757.70772
PM7_Electronic_Energy_ev	-8359.88944
PM7_Dipole_Debye	1.53968
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.66
PM7_LUMO_Energy_ev	-0.828
PM7_COSMO_Area_square_ang	169.93
PM7_COSMO_Volue_cubic_ang	168.12
PM7_Electron_Affinity_ev	0.828
PM7_Ionization_Energy_ev	9.66
PM7_Energy_Gap_ev	8.832
PM7_Global_Hardness_ev	4.416
PM7_Global_Softness_ev	0.22644927536231885
PM7_Chemical_Potential_ev	-5.244
PM7_Electronigativity_ev	5.244
PM7_Back_Donation_Energy_ev	-1.104
PM7_Electrophilicity_ev	3.113625
OPENEYE_Name	(5~{S})-5-aminocyclohexa-1,3-diene-1-carboxylic acid
SMILES	C1=CC(CC(=C1)C(=O)O)N
Canonical_SMILES	N[C@@H]1C=CC=C(C1)C(=O)O
InChI	1/C7H9NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-3,6H,4,8H2,(H,9,10)/f/h9H
InChI_3D	1S/C7H9NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-3,6H,4,8H2,(H,9,10)/t6-/m1/s1
AuxInfo	1/1/N:1,2,3,6,4,7,5,8,9,10/E:(9,10)/F:1,2,3,6,4,7,5,8,10,9/rA:19cCCCCCCCNOOHHHHHHHHH/rB:s1;d1;d2;s4;s4;s3s6;s7;d5;s5;s1;s2;s3;s6;s6;s7;s8;s8;s10;/rC:0,1.0052,0;;.8675,1.5129,0;.8675,-.4975,0;.8675,-1.4975,0;1.735,0,0;1.735,1.0052,0;3.4578,.6979,0;.0015,-1.9975,0;1.7335,-1.9975,0;-.4337,1.2539,0;-.4326,-.2506,0;.8675,2.0129,0;2.2275,.0863,0;1.9051,-.4702,0;1.9079,1.4744,0;3.78,1.0803,0;3.6279,.2277,0;1.7335,-2.4975,0;
Duplicates	ChEBI29585_s0_p0;ChEBI42790_p0;ChEBI145084_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29585_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29585_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29585_s0_p0.sdf