CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179835_s0 (95764)

Formula C₁₄H₂₂O

MW 206.33

InChIKey JRJBVWJSTHECJK-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 1

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 3.9042

PSA 17.07

MR 66.29

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.11733

PM7_Total_Energy_ev -2312.29789

PM7_Electronic_Energy_ev -16271.80818

PM7_Dipole_Debye 3.45189

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.398

PM7_LUMO_Energy_ev -0.036

PM7_COSMO_Area_square_ang 255.88

PM7_COSMO_Volue_cubic_ang 300.79

PM7_Electron_Affinity_ev 0.036

PM7_Ionization_Energy_ev 9.398

PM7_Energy_Gap_ev 9.362

PM7_Global_Hardness_ev 4.681

PM7_Global_Softness_ev 0.21362956633198035

PM7_Chemical_Potential_ev -4.717

PM7_Electronigativity_ev 4.717

PM7_Back_Donation_Energy_ev -1.17025

PM7_Electrophilicity_ev 2.376638431958983

OPENEYE_Name (~{E})-3-methyl-4-[(1~{S})-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-one

SMILES C1=C(C(C(CC1)(C)C)C=C(C(=O)C)C)C

Canonical_SMILES CC1=CCCC([C@@H]1/C=C(/C(=O)C)C)(C)C

InChI 1/C14H22O/c1-10-7-6-8-14(4,5)13(10)9-11(2)12(3)15/h7,9,13H,6,8H2,1-5H3

InChI_3D 1S/C14H22O/c1-10-7-6-8-14(4,5)13(10)9-11(2)12(3)15/h7,9,13H,6,8H2,1-5H3/b11-9+/t13-/m1/s1

AuxInfo 1/0/N:10,11,12,13,14,6,1,7,3,2,4,5,8,9,15/E:(4,5)/rA:37cCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;s4;s1;s6;s2s3;s7s8;s2;s4;s5;s9;s9;d5;s1;s3;s6;s6;s7;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;-.8675,.4975,0;-2.5903,1.1954,0;-3.2346,1.9602,0;-4.2191,1.7846,0;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;0,2.0104,0;-1.7328,-.0038,0;-2.8944,2.9006,0;-4.5592,.8443,0;-1.1275,3.3488,0;1.1275,3.3488,0;-4.8634,2.5494,0;0,-.5,0;-2.7604,.7252,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.0404,1.9719,0;-1.9834,.4289,0;-1.4822,-.4364,0;-2.1654,-.2544,0;-2.4243,2.7305,0;-3.3646,3.0707,0;-2.7243,3.3708,0;-4.0891,.6742,0;-4.7293,.3741,0;-5.0294,1.0143,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;.7451,3.6709,0;1.5099,3.0266,0;1.4497,3.7312,0;

Duplicates ChEBI179835_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179835_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179835_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179835_s0.sdf

Formula	C₁₄H₂₂O
MW	206.33
InChIKey	JRJBVWJSTHECJK-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	1
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	3.9042
PSA	17.07
MR	66.29
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.11733
PM7_Total_Energy_ev	-2312.29789
PM7_Electronic_Energy_ev	-16271.80818
PM7_Dipole_Debye	3.45189
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.398
PM7_LUMO_Energy_ev	-0.036
PM7_COSMO_Area_square_ang	255.88
PM7_COSMO_Volue_cubic_ang	300.79
PM7_Electron_Affinity_ev	0.036
PM7_Ionization_Energy_ev	9.398
PM7_Energy_Gap_ev	9.362
PM7_Global_Hardness_ev	4.681
PM7_Global_Softness_ev	0.21362956633198035
PM7_Chemical_Potential_ev	-4.717
PM7_Electronigativity_ev	4.717
PM7_Back_Donation_Energy_ev	-1.17025
PM7_Electrophilicity_ev	2.376638431958983
OPENEYE_Name	(~{E})-3-methyl-4-[(1~{S})-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-one
SMILES	C1=C(C(C(CC1)(C)C)C=C(C(=O)C)C)C
Canonical_SMILES	CC1=CCCC([C@@H]1/C=C(/C(=O)C)C)(C)C
InChI	1/C14H22O/c1-10-7-6-8-14(4,5)13(10)9-11(2)12(3)15/h7,9,13H,6,8H2,1-5H3
InChI_3D	1S/C14H22O/c1-10-7-6-8-14(4,5)13(10)9-11(2)12(3)15/h7,9,13H,6,8H2,1-5H3/b11-9+/t13-/m1/s1
AuxInfo	1/0/N:10,11,12,13,14,6,1,7,3,2,4,5,8,9,15/E:(4,5)/rA:37cCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;s4;s1;s6;s2s3;s7s8;s2;s4;s5;s9;s9;d5;s1;s3;s6;s6;s7;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;-.8675,.4975,0;-2.5903,1.1954,0;-3.2346,1.9602,0;-4.2191,1.7846,0;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;0,2.0104,0;-1.7328,-.0038,0;-2.8944,2.9006,0;-4.5592,.8443,0;-1.1275,3.3488,0;1.1275,3.3488,0;-4.8634,2.5494,0;0,-.5,0;-2.7604,.7252,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.0404,1.9719,0;-1.9834,.4289,0;-1.4822,-.4364,0;-2.1654,-.2544,0;-2.4243,2.7305,0;-3.3646,3.0707,0;-2.7243,3.3708,0;-4.0891,.6742,0;-4.7293,.3741,0;-5.0294,1.0143,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;.7451,3.6709,0;1.5099,3.0266,0;1.4497,3.7312,0;
Duplicates	ChEBI179835_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179835_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179835_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179835_s0.sdf