CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185077 (99741)

Formula C₈H₃NO₂

MW 145.12

InChIKey DMGKNZBGIHCAMP-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 13

Rotat_Bonds 3

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.34

logP 0.15758

PSA 61.09

MR 37.9408

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 73.21354

PM7_Total_Energy_ev -1796.21432

PM7_Electronic_Energy_ev -6894.63568

PM7_Dipole_Debye 3.16668

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.727

PM7_LUMO_Energy_ev -1.856

PM7_COSMO_Area_square_ang 195

PM7_COSMO_Volue_cubic_ang 177.11

PM7_Electron_Affinity_ev 1.856

PM7_Ionization_Energy_ev 10.727

PM7_Energy_Gap_ev 8.871

PM7_Global_Hardness_ev 4.4355

PM7_Global_Softness_ev 0.2254537256228159

PM7_Chemical_Potential_ev -6.2915

PM7_Electronigativity_ev 6.2915

PM7_Back_Donation_Energy_ev -1.108875

PM7_Electrophilicity_ev 4.462064282493518

OPENEYE_Name (~{E})-7-cyanohept-2-en-4,6-diynoic acid

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

Canonical_SMILES N#CC#CC#C/C=C/C(=O)O

InChI 1/C8H3NO2/c9-7-5-3-1-2-4-6-8(10)11/h4,6H,(H,10,11)/f/h10H

InChI_3D 1S/C8H3NO2/c9-7-5-3-1-2-4-6-8(10)11/h4,6H,(H,10,11)/b6-4+

AuxInfo 1/1/N:3,4,1,6,2,7,5,8,9,10,11/E:(10,11)/F:3,4,1,6,2,7,5,8,9,11,10/rA:14nCCCCCCCCNOOHHH/rB:t1;s1;t3;s2;s4;w6;s7;t5;d8;s8;s6;s7;s11;/rC:;1,0,0;-1,0,0;-2,0,0;2,0,0;-3,0,0;-3.5,-.866,0;-4.5,-.866,0;3,0,0;-5,0,0;-5,-1.732,0;-3.25,.433,0;-3.25,-1.299,0;-5.5,-1.732,0;

Duplicates ChEBI185077

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185077.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185077.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185077.sdf

Formula	C₈H₃NO₂
MW	145.12
InChIKey	DMGKNZBGIHCAMP-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	13
Rotat_Bonds	3
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.34
logP	0.15758
PSA	61.09
MR	37.9408
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	73.21354
PM7_Total_Energy_ev	-1796.21432
PM7_Electronic_Energy_ev	-6894.63568
PM7_Dipole_Debye	3.16668
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.727
PM7_LUMO_Energy_ev	-1.856
PM7_COSMO_Area_square_ang	195
PM7_COSMO_Volue_cubic_ang	177.11
PM7_Electron_Affinity_ev	1.856
PM7_Ionization_Energy_ev	10.727
PM7_Energy_Gap_ev	8.871
PM7_Global_Hardness_ev	4.4355
PM7_Global_Softness_ev	0.2254537256228159
PM7_Chemical_Potential_ev	-6.2915
PM7_Electronigativity_ev	6.2915
PM7_Back_Donation_Energy_ev	-1.108875
PM7_Electrophilicity_ev	4.462064282493518
OPENEYE_Name	(~{E})-7-cyanohept-2-en-4,6-diynoic acid
SMILES	C(#CC#N)C#CC=CC(=O)O
Canonical_SMILES	N#CC#CC#C/C=C/C(=O)O
InChI	1/C8H3NO2/c9-7-5-3-1-2-4-6-8(10)11/h4,6H,(H,10,11)/f/h10H
InChI_3D	1S/C8H3NO2/c9-7-5-3-1-2-4-6-8(10)11/h4,6H,(H,10,11)/b6-4+
AuxInfo	1/1/N:3,4,1,6,2,7,5,8,9,10,11/E:(10,11)/F:3,4,1,6,2,7,5,8,9,11,10/rA:14nCCCCCCCCNOOHHH/rB:t1;s1;t3;s2;s4;w6;s7;t5;d8;s8;s6;s7;s11;/rC:;1,0,0;-1,0,0;-2,0,0;2,0,0;-3,0,0;-3.5,-.866,0;-4.5,-.866,0;3,0,0;-5,0,0;-5,-1.732,0;-3.25,.433,0;-3.25,-1.299,0;-5.5,-1.732,0;
Duplicates	ChEBI185077
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185077.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185077.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185077.sdf