CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI62 (81)

Formula C₁₄H₂₂O

MW 206.33

InChIKey JZQOJFLIJNRDHK-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 2

Chiral_Centers 2

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 3.36

logP 3.7601

PSA 17.07

MR 66.29

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -53.60195

PM7_Total_Energy_ev -2312.20849

PM7_Electronic_Energy_ev -16142.82169

PM7_Dipole_Debye 3.23843

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.398

PM7_LUMO_Energy_ev -0.002

PM7_COSMO_Area_square_ang 261.43

PM7_COSMO_Volue_cubic_ang 297.59

PM7_Electron_Affinity_ev 0.002

PM7_Ionization_Energy_ev 9.398

PM7_Energy_Gap_ev 9.396

PM7_Global_Hardness_ev 4.698

PM7_Global_Softness_ev 0.21285653469561516

PM7_Chemical_Potential_ev -4.7

PM7_Electronigativity_ev 4.7

PM7_Back_Donation_Energy_ev -1.1745

PM7_Electrophilicity_ev 2.351000425713069

OPENEYE_Name (~{E})-4-[(1~{S},5~{S})-2,5,6,6-tetramethylcyclohex-2-en-1-yl]but-3-en-2-one

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

Canonical_SMILES CC(=O)/C=C/[C@H]1C(=CC[C@@H](C1(C)C)C)C

InChI 1/C14H22O/c1-10-6-7-11(2)14(4,5)13(10)9-8-12(3)15/h6,8-9,11,13H,7H2,1-5H3

InChI_3D 1S/C14H22O/c1-10-6-7-11(2)14(4,5)13(10)9-8-12(3)15/h6,8-9,11,13H,7H2,1-5H3/b9-8+/t11-,13-/m0/s1

AuxInfo 1/0/N:10,12,11,13,14,1,6,3,4,2,8,5,7,9,15/E:(4,5)/rA:37cCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;s3;s1;s2s4;s6;s7s8;s2;s5;s8;s9;s9;d5;s1;s3;s4;s6;s6;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;-.8675,.4975,0;-3.2346,1.9602,0;-2.5903,1.1954,0;-4.2191,1.7846,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.7328,-.0038,0;-4.5592,.8443,0;2.5903,1.1954,0;-1.1275,3.3488,0;1.1275,3.3488,0;-4.8634,2.5494,0;0,-.5,0;-3.0645,2.4304,0;-2.7604,.7252,0;1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.0404,1.9719,0;-1.9834,.4289,0;-1.4822,-.4364,0;-2.1654,-.2544,0;-4.0891,.6742,0;-5.0294,1.0143,0;-4.7293,.3741,0;2.6781,1.6877,0;2.5025,.7032,0;3.0825,1.1076,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;.7451,3.6709,0;1.4497,3.7312,0;1.5099,3.0266,0;

Duplicates ChEBI62;ChEBI10284_s0;ChEBI88618_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI62.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI62.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI62.sdf

Formula	C₁₄H₂₂O
MW	206.33
InChIKey	JZQOJFLIJNRDHK-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	2
Chiral_Centers	2
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	3.36
logP	3.7601
PSA	17.07
MR	66.29
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-53.60195
PM7_Total_Energy_ev	-2312.20849
PM7_Electronic_Energy_ev	-16142.82169
PM7_Dipole_Debye	3.23843
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.398
PM7_LUMO_Energy_ev	-0.002
PM7_COSMO_Area_square_ang	261.43
PM7_COSMO_Volue_cubic_ang	297.59
PM7_Electron_Affinity_ev	0.002
PM7_Ionization_Energy_ev	9.398
PM7_Energy_Gap_ev	9.396
PM7_Global_Hardness_ev	4.698
PM7_Global_Softness_ev	0.21285653469561516
PM7_Chemical_Potential_ev	-4.7
PM7_Electronigativity_ev	4.7
PM7_Back_Donation_Energy_ev	-1.1745
PM7_Electrophilicity_ev	2.351000425713069
OPENEYE_Name	(~{E})-4-[(1~{S},5~{S})-2,5,6,6-tetramethylcyclohex-2-en-1-yl]but-3-en-2-one
SMILES	C1=C(C(C(C(C1)C)(C)C)C=CC(=O)C)C
Canonical_SMILES	CC(=O)/C=C/[C@H]1C(=CC[C@@H](C1(C)C)C)C
InChI	1/C14H22O/c1-10-6-7-11(2)14(4,5)13(10)9-8-12(3)15/h6,8-9,11,13H,7H2,1-5H3
InChI_3D	1S/C14H22O/c1-10-6-7-11(2)14(4,5)13(10)9-8-12(3)15/h6,8-9,11,13H,7H2,1-5H3/b9-8+/t11-,13-/m0/s1
AuxInfo	1/0/N:10,12,11,13,14,1,6,3,4,2,8,5,7,9,15/E:(4,5)/rA:37cCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;s3;s1;s2s4;s6;s7s8;s2;s5;s8;s9;s9;d5;s1;s3;s4;s6;s6;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;-.8675,.4975,0;-3.2346,1.9602,0;-2.5903,1.1954,0;-4.2191,1.7846,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.7328,-.0038,0;-4.5592,.8443,0;2.5903,1.1954,0;-1.1275,3.3488,0;1.1275,3.3488,0;-4.8634,2.5494,0;0,-.5,0;-3.0645,2.4304,0;-2.7604,.7252,0;1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.0404,1.9719,0;-1.9834,.4289,0;-1.4822,-.4364,0;-2.1654,-.2544,0;-4.0891,.6742,0;-5.0294,1.0143,0;-4.7293,.3741,0;2.6781,1.6877,0;2.5025,.7032,0;3.0825,1.1076,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;.7451,3.6709,0;1.4497,3.7312,0;1.5099,3.0266,0;
Duplicates	ChEBI62;ChEBI10284_s0;ChEBI88618_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI62.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI62.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI62.sdf