CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193382 (106727)

Formula C₁₁H₁₈O₂

MW 182.26

InChIKey HCVQILXMEVXFTC-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 30

Rotat_Bonds 8

Unbranched_Chain 10

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.77

logP 2.825

PSA 37.3

MR 54.9248

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -77.59652

PM7_Total_Energy_ev -2184.83311

PM7_Electronic_Energy_ev -11690.1362

PM7_Dipole_Debye 1.66728

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.233

PM7_LUMO_Energy_ev 0.775

PM7_COSMO_Area_square_ang 261.64

PM7_COSMO_Volue_cubic_ang 257.1

PM7_Electron_Affinity_ev -0.775

PM7_Ionization_Energy_ev 10.233

PM7_Energy_Gap_ev 11.008

PM7_Global_Hardness_ev 5.504

PM7_Global_Softness_ev 0.1816860465116279

PM7_Chemical_Potential_ev -4.729

PM7_Electronigativity_ev 4.729

PM7_Back_Donation_Energy_ev -1.376

PM7_Electrophilicity_ev 2.031562590843023

OPENEYE_Name undec-7-ynoic acid

SMILES C(#CCCCCCC(=O)O)CCC

Canonical_SMILES CCCC#CCCCCCC(=O)O

InChI 1/C11H18O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-3,6-10H2,1H3,(H,12,13)/f/h12H

InChI_3D 1S/C11H18O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-3,6-10H2,1H3,(H,12,13)

AuxInfo 1/1/N:4,8,5,1,2,6,9,11,10,7,3,12,13/E:(12,13)/F:4,8,5,1,2,6,9,11,10,7,3,13,12/rA:31nCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:t1;;;s1;s2;s3;s4s5;s6;s7;s9s10;d3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;/rC:;1,0,0;7,0,0;-2,1,0;-1,0,0;2,0,0;6,0,0;-2,0,0;3,0,0;5,0,0;4,0,0;7.5,-.866,0;7.5,.866,0;-2.5,1,0;-1.5,1,0;-2,1.5,0;-1,-.5,0;-1,.5,0;2,.5,0;2,-.5,0;6,-.5,0;6,.5,0;-2,-.5,0;-2.5,0,0;3,.5,0;3,-.5,0;5,-.5,0;5,.5,0;4,.5,0;4,-.5,0;8,.866,0;

Duplicates ChEBI193382

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193382.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193382.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193382.sdf

Formula	C₁₁H₁₈O₂
MW	182.26
InChIKey	HCVQILXMEVXFTC-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	30
Rotat_Bonds	8
Unbranched_Chain	10
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.77
logP	2.825
PSA	37.3
MR	54.9248
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-77.59652
PM7_Total_Energy_ev	-2184.83311
PM7_Electronic_Energy_ev	-11690.1362
PM7_Dipole_Debye	1.66728
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.233
PM7_LUMO_Energy_ev	0.775
PM7_COSMO_Area_square_ang	261.64
PM7_COSMO_Volue_cubic_ang	257.1
PM7_Electron_Affinity_ev	-0.775
PM7_Ionization_Energy_ev	10.233
PM7_Energy_Gap_ev	11.008
PM7_Global_Hardness_ev	5.504
PM7_Global_Softness_ev	0.1816860465116279
PM7_Chemical_Potential_ev	-4.729
PM7_Electronigativity_ev	4.729
PM7_Back_Donation_Energy_ev	-1.376
PM7_Electrophilicity_ev	2.031562590843023
OPENEYE_Name	undec-7-ynoic acid
SMILES	C(#CCCCCCC(=O)O)CCC
Canonical_SMILES	CCCC#CCCCCCC(=O)O
InChI	1/C11H18O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-3,6-10H2,1H3,(H,12,13)/f/h12H
InChI_3D	1S/C11H18O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-3,6-10H2,1H3,(H,12,13)
AuxInfo	1/1/N:4,8,5,1,2,6,9,11,10,7,3,12,13/E:(12,13)/F:4,8,5,1,2,6,9,11,10,7,3,13,12/rA:31nCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:t1;;;s1;s2;s3;s4s5;s6;s7;s9s10;d3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;/rC:;1,0,0;7,0,0;-2,1,0;-1,0,0;2,0,0;6,0,0;-2,0,0;3,0,0;5,0,0;4,0,0;7.5,-.866,0;7.5,.866,0;-2.5,1,0;-1.5,1,0;-2,1.5,0;-1,-.5,0;-1,.5,0;2,.5,0;2,-.5,0;6,-.5,0;6,.5,0;-2,-.5,0;-2.5,0,0;3,.5,0;3,-.5,0;5,-.5,0;5,.5,0;4,.5,0;4,-.5,0;8,.866,0;
Duplicates	ChEBI193382
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193382.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193382.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193382.sdf