CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191710 (105472)

Formula C₁₅H₂₂O

MW 218.34

InChIKey NUWMTBMCSQWPDG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 3

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 2.53

logP 3.9042

PSA 17.07

MR 69.243

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.96514

PM7_Total_Energy_ev -2434.95789

PM7_Electronic_Energy_ev -17681.41038

PM7_Dipole_Debye 3.87722

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.666

PM7_LUMO_Energy_ev 0.056

PM7_COSMO_Area_square_ang 262.73

PM7_COSMO_Volue_cubic_ang 303.83

PM7_Electron_Affinity_ev -0.056

PM7_Ionization_Energy_ev 9.666

PM7_Energy_Gap_ev 9.722

PM7_Global_Hardness_ev 4.861

PM7_Global_Softness_ev 0.20571898786257972

PM7_Chemical_Potential_ev -4.805

PM7_Electronigativity_ev 4.805

PM7_Back_Donation_Energy_ev -1.21525

PM7_Electrophilicity_ev 2.3748225673729686

OPENEYE_Name (3~{S},5~{R},8~{S})-5-isopropenyl-3,8-dimethyl-3,4,5,6,7,8-hexahydro-2~{H}-azulen-1-one

SMILES C12=C(CC(CCC1C)C(=C)C)C(CC2=O)C

Canonical_SMILES CC(=C)[C@@H]1CC[C@@H](C2=C(C1)[C@@H](C)CC2=O)C

InChI 1/C15H22O/c1-9(2)12-6-5-10(3)15-13(8-12)11(4)7-14(15)16/h10-12H,1,5-8H2,2-4H3

InChI_3D 1S/C15H22O/c1-9(2)12-6-5-10(3)15-13(8-12)11(4)7-14(15)16/h10-12H,1,5-8H2,2-4H3/t10-,11-,12+/m0/s1

AuxInfo 1/0/N:4,13,14,15,8,9,7,6,5,10,11,12,2,3,1,16/rA:38cCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;s3;;s8;s1s8;s2s7;s5s6s9;s5;s10;s11;d3;s4;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:2.1989,-.4923,0;2.2003,.5077,0;3.15,-.8066,0;-1.9531,.5549,0;-1.2759,1.2908,0;1.4123,1.1345,0;3.7428,.0008,0;.434,-.9043,0;;1.4131,-1.1217,0;3.1582,.8139,0;.4318,.9084,0;-1.5746,2.2451,0;2.197,-1.7425,0;4.678,1.6815,0;3.4543,-1.7592,0;-2.441,.6642,0;-1.8037,.0777,0;1.1945,1.5846,0;1.8027,1.4469,0;4.116,.3335,0;4.1127,-.3356,0;.4357,-1.4043,0;-.0533,-1.0161,0;-.3907,-.3121,0;-.3918,.3106,0;1.1983,-1.5732,0;2.957,1.2717,0;.4302,1.4084,0;-1.0974,2.3945,0;-2.0518,2.0958,0;-1.724,2.7223,0;2.5075,-1.3506,0;1.8866,-2.1345,0;2.589,-2.053,0;4.9259,1.2472,0;4.4301,2.1157,0;5.1122,1.9293,0;

Duplicates ChEBI191710

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191710.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191710.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191710.sdf

Formula	C₁₅H₂₂O
MW	218.34
InChIKey	NUWMTBMCSQWPDG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	3
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	2.53
logP	3.9042
PSA	17.07
MR	69.243
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.96514
PM7_Total_Energy_ev	-2434.95789
PM7_Electronic_Energy_ev	-17681.41038
PM7_Dipole_Debye	3.87722
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.666
PM7_LUMO_Energy_ev	0.056
PM7_COSMO_Area_square_ang	262.73
PM7_COSMO_Volue_cubic_ang	303.83
PM7_Electron_Affinity_ev	-0.056
PM7_Ionization_Energy_ev	9.666
PM7_Energy_Gap_ev	9.722
PM7_Global_Hardness_ev	4.861
PM7_Global_Softness_ev	0.20571898786257972
PM7_Chemical_Potential_ev	-4.805
PM7_Electronigativity_ev	4.805
PM7_Back_Donation_Energy_ev	-1.21525
PM7_Electrophilicity_ev	2.3748225673729686
OPENEYE_Name	(3~{S},5~{R},8~{S})-5-isopropenyl-3,8-dimethyl-3,4,5,6,7,8-hexahydro-2~{H}-azulen-1-one
SMILES	C12=C(CC(CCC1C)C(=C)C)C(CC2=O)C
Canonical_SMILES	CC(=C)[C@@H]1CC[C@@H](C2=C(C1)[C@@H](C)CC2=O)C
InChI	1/C15H22O/c1-9(2)12-6-5-10(3)15-13(8-12)11(4)7-14(15)16/h10-12H,1,5-8H2,2-4H3
InChI_3D	1S/C15H22O/c1-9(2)12-6-5-10(3)15-13(8-12)11(4)7-14(15)16/h10-12H,1,5-8H2,2-4H3/t10-,11-,12+/m0/s1
AuxInfo	1/0/N:4,13,14,15,8,9,7,6,5,10,11,12,2,3,1,16/rA:38cCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;s3;;s8;s1s8;s2s7;s5s6s9;s5;s10;s11;d3;s4;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:2.1989,-.4923,0;2.2003,.5077,0;3.15,-.8066,0;-1.9531,.5549,0;-1.2759,1.2908,0;1.4123,1.1345,0;3.7428,.0008,0;.434,-.9043,0;;1.4131,-1.1217,0;3.1582,.8139,0;.4318,.9084,0;-1.5746,2.2451,0;2.197,-1.7425,0;4.678,1.6815,0;3.4543,-1.7592,0;-2.441,.6642,0;-1.8037,.0777,0;1.1945,1.5846,0;1.8027,1.4469,0;4.116,.3335,0;4.1127,-.3356,0;.4357,-1.4043,0;-.0533,-1.0161,0;-.3907,-.3121,0;-.3918,.3106,0;1.1983,-1.5732,0;2.957,1.2717,0;.4302,1.4084,0;-1.0974,2.3945,0;-2.0518,2.0958,0;-1.724,2.7223,0;2.5075,-1.3506,0;1.8866,-2.1345,0;2.589,-2.053,0;4.9259,1.2472,0;4.4301,2.1157,0;5.1122,1.9293,0;
Duplicates	ChEBI191710
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191710.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191710.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191710.sdf