CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6084 (2673)

Formula C₁₁H₁₆O

MW 164.25

InChIKey XMLSXPIVAXONDL-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 -36.09532

PM7_Total_Energy_ev -1862.29402

PM7_Electronic_Energy_ev -10873.15202

PM7_Dipole_Debye 3.86443

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.529

PM7_LUMO_Energy_ev 0.014

PM7_COSMO_Area_square_ang 220.26

PM7_COSMO_Volue_cubic_ang 231.51

PM7_Electron_Affinity_ev -0.014

PM7_Ionization_Energy_ev 9.529

PM7_Energy_Gap_ev 9.543

PM7_Global_Hardness_ev 4.7715

PM7_Global_Softness_ev 0.20957770093262076

PM7_Chemical_Potential_ev -4.7575

PM7_Electronigativity_ev 4.7575

PM7_Back_Donation_Energy_ev -1.192875

PM7_Electrophilicity_ev 2.3717705386146912

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

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

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

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

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

AuxInfo 1/0/N:9,8,11,5,4,10,6,7,2,1,3,12/rA:28nCCCCCCCCCCCOHHHHHHHHHHHHHHHH/rB:d1;s1;;w4;s2;s3s6;s2;;s1s4;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;-1.1777,-1.6165,0;-2.1721,-1.5106,0;1.3131,.9519,0;.5007,1.5426,0;1.5883,-.8097,0;-3.3498,-3.1271,0;-.5889,-.8082,0;-2.761,-2.3189,0;-1.2577,1.2606,0;-.975,-2.0735,0;-2.3749,-1.0536,0;1.5635,1.3847,0;1.7695,.7478,0;.1653,1.9134,0;.8349,1.9145,0;1.1834,-1.1031,0;1.8817,-1.2145,0;1.9931,-.5163,0;-2.9457,-3.4215,0;-3.7539,-2.8327,0;-3.6442,-3.5312,0;-.1847,-1.1027,0;-.993,-.5138,0;-2.3568,-2.6133,0;-3.1651,-2.0244,0;

Duplicates ChEBI6084;ChEBI88585

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6084.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6084.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6084.sdf

Formula	C₁₁H₁₆O
MW	164.25
InChIKey	XMLSXPIVAXONDL-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	-36.09532
PM7_Total_Energy_ev	-1862.29402
PM7_Electronic_Energy_ev	-10873.15202
PM7_Dipole_Debye	3.86443
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.529
PM7_LUMO_Energy_ev	0.014
PM7_COSMO_Area_square_ang	220.26
PM7_COSMO_Volue_cubic_ang	231.51
PM7_Electron_Affinity_ev	-0.014
PM7_Ionization_Energy_ev	9.529
PM7_Energy_Gap_ev	9.543
PM7_Global_Hardness_ev	4.7715
PM7_Global_Softness_ev	0.20957770093262076
PM7_Chemical_Potential_ev	-4.7575
PM7_Electronigativity_ev	4.7575
PM7_Back_Donation_Energy_ev	-1.192875
PM7_Electrophilicity_ev	2.3717705386146912
OPENEYE_Name	3-methyl-2-[(~{Z})-pent-2-enyl]cyclopent-2-en-1-one
SMILES	C1(=C(CCC1=O)C)CC=CCC
Canonical_SMILES	CC/C=CCC1=C(C)CCC1=O
InChI	1/C11H16O/c1-3-4-5-6-10-9(2)7-8-11(10)12/h4-5H,3,6-8H2,1-2H3
InChI_3D	1S/C11H16O/c1-3-4-5-6-10-9(2)7-8-11(10)12/h4-5H,3,6-8H2,1-2H3/b5-4-
AuxInfo	1/0/N:9,8,11,5,4,10,6,7,2,1,3,12/rA:28nCCCCCCCCCCCOHHHHHHHHHHHHHHHH/rB:d1;s1;;w4;s2;s3s6;s2;;s1s4;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;-1.1777,-1.6165,0;-2.1721,-1.5106,0;1.3131,.9519,0;.5007,1.5426,0;1.5883,-.8097,0;-3.3498,-3.1271,0;-.5889,-.8082,0;-2.761,-2.3189,0;-1.2577,1.2606,0;-.975,-2.0735,0;-2.3749,-1.0536,0;1.5635,1.3847,0;1.7695,.7478,0;.1653,1.9134,0;.8349,1.9145,0;1.1834,-1.1031,0;1.8817,-1.2145,0;1.9931,-.5163,0;-2.9457,-3.4215,0;-3.7539,-2.8327,0;-3.6442,-3.5312,0;-.1847,-1.1027,0;-.993,-.5138,0;-2.3568,-2.6133,0;-3.1651,-2.0244,0;
Duplicates	ChEBI6084;ChEBI88585
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6084.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6084.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6084.sdf