CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179836 (95765)

Formula C₁₄H₂₂O

MW 206.33

InChIKey NSSHGPBKKVJJMM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 37

Rotat_Bonds 2

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 3.16

logP 4.0483

PSA 17.07

MR 66.29

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -59.70851

PM7_Total_Energy_ev -2312.45724

PM7_Electronic_Energy_ev -16309.43461

PM7_Dipole_Debye 3.69277

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.128

PM7_LUMO_Energy_ev -0.05

PM7_COSMO_Area_square_ang 251.61

PM7_COSMO_Volue_cubic_ang 296.54

PM7_Electron_Affinity_ev 0.05

PM7_Ionization_Energy_ev 9.128

PM7_Energy_Gap_ev 9.078

PM7_Global_Hardness_ev 4.539

PM7_Global_Softness_ev 0.2203128442388191

PM7_Chemical_Potential_ev -4.589

PM7_Electronigativity_ev 4.589

PM7_Back_Donation_Energy_ev -1.13475

PM7_Electrophilicity_ev 2.3197753910552987

OPENEYE_Name (~{E})-3-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one

SMILES C1(=C(CCCC1(C)C)C)C=C(C(=O)C)C

Canonical_SMILES CC(=O)/C(=C/C1=C(C)CCCC1(C)C)/C

InChI 1/C14H22O/c1-10-7-6-8-14(4,5)13(10)9-11(2)12(3)15/h9H,6-8H2,1-5H3

InChI_3D 1S/C14H22O/c1-10-7-6-8-14(4,5)13(10)9-11(2)12(3)15/h9H,6-8H2,1-5H3/b11-9+

AuxInfo 1/0/N:10,11,12,13,14,7,6,8,3,2,4,5,1,9,15/E:(4,5)/rA:37nCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;w3;s4;s2;s6;s7;s1s8;s2;s4;s5;s9;s9;d5;s3;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:-1.735,0,0;-.8675,-.4975,0;-3.2493,-.8772,0;-3.2478,-1.8772,0;-4.1131,-2.3785,0;;0,1.0052,0;-.8675,1.5129,0;-1.735,1.0052,0;-.8675,-1.4975,0;-2.3811,-2.3759,0;-4.1117,-3.3785,0;-2.7195,.8296,0;-2.34,2.6473,0;-4.9799,-1.8797,0;-3.6826,-.6278,0;.4925,.0863,0;.1701,-.4702,0;.1729,1.4744,0;.4922,.9174,0;-1.1896,1.8953,0;-.5454,1.8953,0;-.3675,-1.4975,0;-1.3675,-1.4975,0;-.8675,-1.9975,0;-2.6304,-2.8093,0;-2.1317,-1.9426,0;-1.9477,-2.6253,0;-3.6117,-3.3777,0;-4.6117,-3.3792,0;-4.1109,-3.8785,0;-2.8073,1.3218,0;-2.6317,.3374,0;-3.2117,.7418,0;-1.8708,2.8202,0;-2.8092,2.4744,0;-2.5129,3.1165,0;

Duplicates ChEBI179836

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179836.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179836.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179836.sdf

Formula	C₁₄H₂₂O
MW	206.33
InChIKey	NSSHGPBKKVJJMM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	37
Rotat_Bonds	2
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	3.16
logP	4.0483
PSA	17.07
MR	66.29
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-59.70851
PM7_Total_Energy_ev	-2312.45724
PM7_Electronic_Energy_ev	-16309.43461
PM7_Dipole_Debye	3.69277
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.128
PM7_LUMO_Energy_ev	-0.05
PM7_COSMO_Area_square_ang	251.61
PM7_COSMO_Volue_cubic_ang	296.54
PM7_Electron_Affinity_ev	0.05
PM7_Ionization_Energy_ev	9.128
PM7_Energy_Gap_ev	9.078
PM7_Global_Hardness_ev	4.539
PM7_Global_Softness_ev	0.2203128442388191
PM7_Chemical_Potential_ev	-4.589
PM7_Electronigativity_ev	4.589
PM7_Back_Donation_Energy_ev	-1.13475
PM7_Electrophilicity_ev	2.3197753910552987
OPENEYE_Name	(~{E})-3-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one
SMILES	C1(=C(CCCC1(C)C)C)C=C(C(=O)C)C
Canonical_SMILES	CC(=O)/C(=C/C1=C(C)CCCC1(C)C)/C
InChI	1/C14H22O/c1-10-7-6-8-14(4,5)13(10)9-11(2)12(3)15/h9H,6-8H2,1-5H3
InChI_3D	1S/C14H22O/c1-10-7-6-8-14(4,5)13(10)9-11(2)12(3)15/h9H,6-8H2,1-5H3/b11-9+
AuxInfo	1/0/N:10,11,12,13,14,7,6,8,3,2,4,5,1,9,15/E:(4,5)/rA:37nCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;w3;s4;s2;s6;s7;s1s8;s2;s4;s5;s9;s9;d5;s3;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:-1.735,0,0;-.8675,-.4975,0;-3.2493,-.8772,0;-3.2478,-1.8772,0;-4.1131,-2.3785,0;;0,1.0052,0;-.8675,1.5129,0;-1.735,1.0052,0;-.8675,-1.4975,0;-2.3811,-2.3759,0;-4.1117,-3.3785,0;-2.7195,.8296,0;-2.34,2.6473,0;-4.9799,-1.8797,0;-3.6826,-.6278,0;.4925,.0863,0;.1701,-.4702,0;.1729,1.4744,0;.4922,.9174,0;-1.1896,1.8953,0;-.5454,1.8953,0;-.3675,-1.4975,0;-1.3675,-1.4975,0;-.8675,-1.9975,0;-2.6304,-2.8093,0;-2.1317,-1.9426,0;-1.9477,-2.6253,0;-3.6117,-3.3777,0;-4.6117,-3.3792,0;-4.1109,-3.8785,0;-2.8073,1.3218,0;-2.6317,.3374,0;-3.2117,.7418,0;-1.8708,2.8202,0;-2.8092,2.4744,0;-2.5129,3.1165,0;
Duplicates	ChEBI179836
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179836.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179836.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179836.sdf