CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189993 (104102)

Formula C₁₁H₁₆O

MW 164.25

InChIKey GVONPEQEUQYVNH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 3

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.65

logP 3.0221

PSA 17.07

MR 52.129

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -37.11611

PM7_Total_Energy_ev -1862.34949

PM7_Electronic_Energy_ev -10667.85973

PM7_Dipole_Debye 4.23384

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.752

PM7_LUMO_Energy_ev -0.011

PM7_COSMO_Area_square_ang 225.39

PM7_COSMO_Volue_cubic_ang 233.13

PM7_Electron_Affinity_ev 0.011

PM7_Ionization_Energy_ev 9.752

PM7_Energy_Gap_ev 9.741

PM7_Global_Hardness_ev 4.8705

PM7_Global_Softness_ev 0.2053177291859152

PM7_Chemical_Potential_ev -4.8815

PM7_Electronigativity_ev 4.8815

PM7_Back_Donation_Energy_ev -1.217625

PM7_Electrophilicity_ev 2.446262421722616

OPENEYE_Name 2-methyl-3-[(~{E})-pent-2-enyl]cyclopent-2-en-1-one

SMILES C1(=C(CCC1=O)CC=CCC)C

Canonical_SMILES CC1=C(C/C=C/CC)CCC1=O

InChI 1/C11H16O/c1-3-4-5-6-10-7-8-11(12)9(10)2/h4-5H,3,6-8H2,1-2H3

InChI_3D 1S/C11H16O/c1-3-4-5-6-10-7-8-11(12)9(10)2/h4-5H,3,6-8H2,1-2H3/b5-4+

AuxInfo 1/0/N:9,8,11,5,4,10,6,7,1,2,3,12/rA:28nCCCCCCCCCCCOHHHHHHHHHHHHHHHH/rB:d1;s1;;w4;s2;s3s6;s1;;s2s4;s5s9;d3;s4;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;/rC:;1.0014,0,0;-.3065,.9519,0;2.1751,-1.6194,0;1.7673,-2.5325,0;1.3131,.9519,0;.5007,1.5426,0;-.5889,-.8082,0;-.2219,-2.7392,0;1.5883,-.8097,0;.7727,-2.6358,0;-1.2577,1.2606,0;2.6724,-1.5677,0;2.0608,-2.9373,0;1.5635,1.3847,0;1.7695,.7478,0;.1653,1.9134,0;.8349,1.9145,0;-.1847,-1.1027,0;-.8833,-1.2124,0;-.993,-.5138,0;-.2736,-2.2419,0;-.1702,-3.2366,0;-.7193,-2.7909,0;1.9931,-.5163,0;1.1834,-1.1031,0;.721,-2.1385,0;.8244,-3.1332,0;

Duplicates ChEBI189993

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189993.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189993.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189993.sdf

Formula	C₁₁H₁₆O
MW	164.25
InChIKey	GVONPEQEUQYVNH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	3
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.65
logP	3.0221
PSA	17.07
MR	52.129
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-37.11611
PM7_Total_Energy_ev	-1862.34949
PM7_Electronic_Energy_ev	-10667.85973
PM7_Dipole_Debye	4.23384
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.752
PM7_LUMO_Energy_ev	-0.011
PM7_COSMO_Area_square_ang	225.39
PM7_COSMO_Volue_cubic_ang	233.13
PM7_Electron_Affinity_ev	0.011
PM7_Ionization_Energy_ev	9.752
PM7_Energy_Gap_ev	9.741
PM7_Global_Hardness_ev	4.8705
PM7_Global_Softness_ev	0.2053177291859152
PM7_Chemical_Potential_ev	-4.8815
PM7_Electronigativity_ev	4.8815
PM7_Back_Donation_Energy_ev	-1.217625
PM7_Electrophilicity_ev	2.446262421722616
OPENEYE_Name	2-methyl-3-[(~{E})-pent-2-enyl]cyclopent-2-en-1-one
SMILES	C1(=C(CCC1=O)CC=CCC)C
Canonical_SMILES	CC1=C(C/C=C/CC)CCC1=O
InChI	1/C11H16O/c1-3-4-5-6-10-7-8-11(12)9(10)2/h4-5H,3,6-8H2,1-2H3
InChI_3D	1S/C11H16O/c1-3-4-5-6-10-7-8-11(12)9(10)2/h4-5H,3,6-8H2,1-2H3/b5-4+
AuxInfo	1/0/N:9,8,11,5,4,10,6,7,1,2,3,12/rA:28nCCCCCCCCCCCOHHHHHHHHHHHHHHHH/rB:d1;s1;;w4;s2;s3s6;s1;;s2s4;s5s9;d3;s4;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;/rC:;1.0014,0,0;-.3065,.9519,0;2.1751,-1.6194,0;1.7673,-2.5325,0;1.3131,.9519,0;.5007,1.5426,0;-.5889,-.8082,0;-.2219,-2.7392,0;1.5883,-.8097,0;.7727,-2.6358,0;-1.2577,1.2606,0;2.6724,-1.5677,0;2.0608,-2.9373,0;1.5635,1.3847,0;1.7695,.7478,0;.1653,1.9134,0;.8349,1.9145,0;-.1847,-1.1027,0;-.8833,-1.2124,0;-.993,-.5138,0;-.2736,-2.2419,0;-.1702,-3.2366,0;-.7193,-2.7909,0;1.9931,-.5163,0;1.1834,-1.1031,0;.721,-2.1385,0;.8244,-3.1332,0;
Duplicates	ChEBI189993
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189993.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189993.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189993.sdf