CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29585_s0_p7 (8711)

Formula C₇H₉NO₂

MW 139.15

InChIKey KFNRJXCQEJIBER-FZOZFQFYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 20

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 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.17

logP -0.4322

PSA 64.94

MR 38.4379

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -28.07531

PM7_Total_Energy_ev -1756.25883

PM7_Electronic_Energy_ev -8692.10377

PM7_Dipole_Debye 11.84156

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.971

PM7_LUMO_Energy_ev -0.801

PM7_COSMO_Area_square_ang 161.02

PM7_COSMO_Volue_cubic_ang 163.58

PM7_Electron_Affinity_ev 0.801

PM7_Ionization_Energy_ev 8.971

PM7_Energy_Gap_ev 8.17

PM7_Global_Hardness_ev 4.085

PM7_Global_Softness_ev 0.24479804161566707

PM7_Chemical_Potential_ev -4.886

PM7_Electronigativity_ev 4.886

PM7_Back_Donation_Energy_ev -1.02125

PM7_Electrophilicity_ev 2.922031334149327

OPENEYE_Name (5~{S})-5-azaniumylcyclohexa-1,3-diene-1-carboxylate

SMILES C1=CC(CC(=C1)C(=O)[O-])[NH3+]

Canonical_SMILES OC(=O)C1=CC=C[C@H](C1)[NH3+]

InChI 1/C7H9NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-3,6H,4,8H2,(H,9,10)/f/h8H

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

AuxInfo 1/1/N:1,2,3,6,4,7,5,8,9,10/E:(9,10)/F:m/E:m/rA:19cCCCCCCCN+OO-HHHHHHHHH/rB:s1;d1;d2;s4;s4;s3s6;s7;d5;s5;s1;s2;s3;s6;s6;s7;s8;s8;s8;/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;2.34,2.6473,0;.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;2.2272,.9174,0;2.8092,2.4744,0;1.8708,2.8202,0;2.5129,3.1165,0;

Duplicates ChEBI29585_s0_p7;ChEBI42790_p7;ChEBI145084_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29585_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29585_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29585_s0_p7.sdf

Formula	C₇H₉NO₂
MW	139.15
InChIKey	KFNRJXCQEJIBER-FZOZFQFYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	20
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	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.17
logP	-0.4322
PSA	64.94
MR	38.4379
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-28.07531
PM7_Total_Energy_ev	-1756.25883
PM7_Electronic_Energy_ev	-8692.10377
PM7_Dipole_Debye	11.84156
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.971
PM7_LUMO_Energy_ev	-0.801
PM7_COSMO_Area_square_ang	161.02
PM7_COSMO_Volue_cubic_ang	163.58
PM7_Electron_Affinity_ev	0.801
PM7_Ionization_Energy_ev	8.971
PM7_Energy_Gap_ev	8.17
PM7_Global_Hardness_ev	4.085
PM7_Global_Softness_ev	0.24479804161566707
PM7_Chemical_Potential_ev	-4.886
PM7_Electronigativity_ev	4.886
PM7_Back_Donation_Energy_ev	-1.02125
PM7_Electrophilicity_ev	2.922031334149327
OPENEYE_Name	(5~{S})-5-azaniumylcyclohexa-1,3-diene-1-carboxylate
SMILES	C1=CC(CC(=C1)C(=O)[O-])[NH3+]
Canonical_SMILES	OC(=O)C1=CC=C[C@H](C1)[NH3+]
InChI	1/C7H9NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-3,6H,4,8H2,(H,9,10)/f/h8H
InChI_3D	1S/C7H9NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-3,6H,4,8H2,(H,9,10)/p+1/t6-/m1/s1
AuxInfo	1/1/N:1,2,3,6,4,7,5,8,9,10/E:(9,10)/F:m/E:m/rA:19cCCCCCCCN+OO-HHHHHHHHH/rB:s1;d1;d2;s4;s4;s3s6;s7;d5;s5;s1;s2;s3;s6;s6;s7;s8;s8;s8;/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;2.34,2.6473,0;.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;2.2272,.9174,0;2.8092,2.4744,0;1.8708,2.8202,0;2.5129,3.1165,0;
Duplicates	ChEBI29585_s0_p7;ChEBI42790_p7;ChEBI145084_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29585_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29585_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29585_s0_p7.sdf