CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191698_s0 (105466)

Formula C₁₂H₁₄O

MW 174.24

InChIKey MDFATIDEXXOYPV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 0

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 2.27

logP 2.4049

PSA 17.07

MR 55.11

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -11.02815

PM7_Total_Energy_ev -1957.62816

PM7_Electronic_Energy_ev -11768.90217

PM7_Dipole_Debye 5.55145

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.136

PM7_LUMO_Energy_ev -0.754

PM7_COSMO_Area_square_ang 212.84

PM7_COSMO_Volue_cubic_ang 228.3

PM7_Electron_Affinity_ev 0.754

PM7_Ionization_Energy_ev 9.136

PM7_Energy_Gap_ev 8.382

PM7_Global_Hardness_ev 4.191

PM7_Global_Softness_ev 0.23860653781913624

PM7_Chemical_Potential_ev -4.945

PM7_Electronigativity_ev 4.945

PM7_Back_Donation_Energy_ev -1.04775

PM7_Electrophilicity_ev 2.917325817227392

OPENEYE_Name (1~{S})-1,4-dimethyl-2,3-dihydro-1~{H}-azulen-6-one

SMILES c1cc(=O)cc(c2c1C(CC2)C)C

Canonical_SMILES O=c1ccc2c(c(c1)C)CC[C@@H]2C

InChI 1/C12H14O/c1-8-3-5-12-9(2)7-10(13)4-6-11(8)12/h4,6-8H,3,5H2,1-2H3

InChI_3D 1S/C12H14O/c1-8-3-5-12-9(2)7-10(13)4-6-11(8)12/h4,6-8H,3,5H2,1-2H3/t8-/m0/s1

AuxInfo 1/0/N:12,11,9,2,8,1,3,10,6,7,4,5,13/rA:27cCCCCCCCCCCCCOHHHHHHHHHHHHHH/rB:d1;;s1;d4;d3s5;s2s3;s5;s8;s4s9;s6;s10;d7;s1;s2;s3;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;/rC:1.4131,-1.1217,0;.434,-.9043,0;.4318,.9084,0;2.1989,-.4923,0;2.2003,.5077,0;1.4123,1.1345,0;;3.1582,.8139,0;3.7428,.0008,0;3.15,-.8066,0;1.6331,2.1098,0;2.4302,-2.4017,0;-1,-.0019,0;1.5263,-1.6087,0;.1231,-1.2959,0;.1186,1.2982,0;2.957,1.2717,0;3.5924,1.0618,0;4.116,.3335,0;4.1127,-.3356,0;3.5818,-1.0588,0;1.1455,2.2202,0;2.1208,1.9994,0;1.7435,2.5975,0;2.886,-2.6074,0;1.9745,-2.1961,0;2.2246,-2.8575,0;

Duplicates ChEBI191698_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191698_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191698_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191698_s0.sdf

Formula	C₁₂H₁₄O
MW	174.24
InChIKey	MDFATIDEXXOYPV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	0
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	2.27
logP	2.4049
PSA	17.07
MR	55.11
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-11.02815
PM7_Total_Energy_ev	-1957.62816
PM7_Electronic_Energy_ev	-11768.90217
PM7_Dipole_Debye	5.55145
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.136
PM7_LUMO_Energy_ev	-0.754
PM7_COSMO_Area_square_ang	212.84
PM7_COSMO_Volue_cubic_ang	228.3
PM7_Electron_Affinity_ev	0.754
PM7_Ionization_Energy_ev	9.136
PM7_Energy_Gap_ev	8.382
PM7_Global_Hardness_ev	4.191
PM7_Global_Softness_ev	0.23860653781913624
PM7_Chemical_Potential_ev	-4.945
PM7_Electronigativity_ev	4.945
PM7_Back_Donation_Energy_ev	-1.04775
PM7_Electrophilicity_ev	2.917325817227392
OPENEYE_Name	(1~{S})-1,4-dimethyl-2,3-dihydro-1~{H}-azulen-6-one
SMILES	c1cc(=O)cc(c2c1C(CC2)C)C
Canonical_SMILES	O=c1ccc2c(c(c1)C)CC[C@@H]2C
InChI	1/C12H14O/c1-8-3-5-12-9(2)7-10(13)4-6-11(8)12/h4,6-8H,3,5H2,1-2H3
InChI_3D	1S/C12H14O/c1-8-3-5-12-9(2)7-10(13)4-6-11(8)12/h4,6-8H,3,5H2,1-2H3/t8-/m0/s1
AuxInfo	1/0/N:12,11,9,2,8,1,3,10,6,7,4,5,13/rA:27cCCCCCCCCCCCCOHHHHHHHHHHHHHH/rB:d1;;s1;d4;d3s5;s2s3;s5;s8;s4s9;s6;s10;d7;s1;s2;s3;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;/rC:1.4131,-1.1217,0;.434,-.9043,0;.4318,.9084,0;2.1989,-.4923,0;2.2003,.5077,0;1.4123,1.1345,0;;3.1582,.8139,0;3.7428,.0008,0;3.15,-.8066,0;1.6331,2.1098,0;2.4302,-2.4017,0;-1,-.0019,0;1.5263,-1.6087,0;.1231,-1.2959,0;.1186,1.2982,0;2.957,1.2717,0;3.5924,1.0618,0;4.116,.3335,0;4.1127,-.3356,0;3.5818,-1.0588,0;1.1455,2.2202,0;2.1208,1.9994,0;1.7435,2.5975,0;2.886,-2.6074,0;1.9745,-2.1961,0;2.2246,-2.8575,0;
Duplicates	ChEBI191698_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191698_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191698_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191698_s0.sdf