CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6041_t1 (2644)

Formula C₁₀H₁₄O

MW 150.22

InChIKey HKZQJZIFODOLFR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 0

Unbranched_Chain 1

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 1.26

logP 2.632

PSA 17.07

MR 47.322

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.11868

PM7_Total_Energy_ev -1712.69128

PM7_Electronic_Energy_ev -9562.0589

PM7_Dipole_Debye 4.41113

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.467

PM7_LUMO_Energy_ev -0.028

PM7_COSMO_Area_square_ang 199.45

PM7_COSMO_Volue_cubic_ang 205.91

PM7_Electron_Affinity_ev 0.028

PM7_Ionization_Energy_ev 9.467

PM7_Energy_Gap_ev 9.439

PM7_Global_Hardness_ev 4.7195

PM7_Global_Softness_ev 0.2118868524208073

PM7_Chemical_Potential_ev -4.7475

PM7_Electronigativity_ev 4.7475

PM7_Back_Donation_Energy_ev -1.179875

PM7_Electrophilicity_ev 2.387833059646149

OPENEYE_Name 6-isopropylidene-3-methyl-cyclohex-2-en-1-one

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

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

InChI 1/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h6H,4-5H2,1-3H3

InChI_3D 1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h6H,4-5H2,1-3H3

AuxInfo 1/0/N:4,10,9,6,7,1,5,2,8,3,11/E:(1,2)/rA:25nCCCCCCCCCCOHHHHHHHHHHHHHH/rB:d1;s1;;s4;s2;s6;s3d5s7;s2;s5;d3;s1;s4;s4;s4;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;/rC:-.8675,.4975,0;;-.8675,1.5027,0;-.866,3.5104,0;0,3.0104,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;0,-1,0;.866,3.5104,0;-1.735,2.0001,0;-1.3001,.2469,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;.5,-1,0;0,-1.5,0;-.5,-1,0;1.116,3.0774,0;.616,3.9434,0;1.299,3.7604,0;

Duplicates ChEBI6041_t1;ChEBI15408_t1;ChEBI17304;ChEBI50110_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6041_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6041_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6041_t1.sdf

Formula	C₁₀H₁₄O
MW	150.22
InChIKey	HKZQJZIFODOLFR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	0
Unbranched_Chain	1
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	1.26
logP	2.632
PSA	17.07
MR	47.322
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.11868
PM7_Total_Energy_ev	-1712.69128
PM7_Electronic_Energy_ev	-9562.0589
PM7_Dipole_Debye	4.41113
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.467
PM7_LUMO_Energy_ev	-0.028
PM7_COSMO_Area_square_ang	199.45
PM7_COSMO_Volue_cubic_ang	205.91
PM7_Electron_Affinity_ev	0.028
PM7_Ionization_Energy_ev	9.467
PM7_Energy_Gap_ev	9.439
PM7_Global_Hardness_ev	4.7195
PM7_Global_Softness_ev	0.2118868524208073
PM7_Chemical_Potential_ev	-4.7475
PM7_Electronigativity_ev	4.7475
PM7_Back_Donation_Energy_ev	-1.179875
PM7_Electrophilicity_ev	2.387833059646149
OPENEYE_Name	6-isopropylidene-3-methyl-cyclohex-2-en-1-one
SMILES	C1=C(CCC(=C(C)C)C1=O)C
Canonical_SMILES	CC1=CC(=O)C(=C(C)C)CC1
InChI	1/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h6H,4-5H2,1-3H3
InChI_3D	1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h6H,4-5H2,1-3H3
AuxInfo	1/0/N:4,10,9,6,7,1,5,2,8,3,11/E:(1,2)/rA:25nCCCCCCCCCCOHHHHHHHHHHHHHH/rB:d1;s1;;s4;s2;s6;s3d5s7;s2;s5;d3;s1;s4;s4;s4;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;/rC:-.8675,.4975,0;;-.8675,1.5027,0;-.866,3.5104,0;0,3.0104,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;0,-1,0;.866,3.5104,0;-1.735,2.0001,0;-1.3001,.2469,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;.5,-1,0;0,-1.5,0;-.5,-1,0;1.116,3.0774,0;.616,3.9434,0;1.299,3.7604,0;
Duplicates	ChEBI6041_t1;ChEBI15408_t1;ChEBI17304;ChEBI50110_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6041_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6041_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6041_t1.sdf