CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186704 (101201)

Formula C₁₅H₂₂O

MW 218.34

InChIKey GCGYSSVLNKVBEK-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 0

Unbranched_Chain 1

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 2.22

logP 4.0483

PSA 17.07

MR 68.983

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.1078

PM7_Total_Energy_ev -2435.11829

PM7_Electronic_Energy_ev -17900.71731

PM7_Dipole_Debye 3.90752

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.156

PM7_LUMO_Energy_ev 0.027

PM7_COSMO_Area_square_ang 257.89

PM7_COSMO_Volue_cubic_ang 298.35

PM7_Electron_Affinity_ev -0.027

PM7_Ionization_Energy_ev 9.156

PM7_Energy_Gap_ev 9.183

PM7_Global_Hardness_ev 4.5915

PM7_Global_Softness_ev 0.21779374931939452

PM7_Chemical_Potential_ev -4.5645

PM7_Electronigativity_ev 4.5645

PM7_Back_Donation_Energy_ev -1.147875

PM7_Electrophilicity_ev 2.268829385821627

OPENEYE_Name (1~{R},5~{S})-4-isopropylidene-1,8-dimethyl-spiro[4.5]dec-7-en-9-one

SMILES C1=C(C(=O)CC2(C1)C(=C(C)C)CCC2C)C

Canonical_SMILES CC(=C1CC[C@H]([C@]21CC=C(C(=O)C2)C)C)C

InChI 1/C15H22O/c1-10(2)13-6-5-12(4)15(13)8-7-11(3)14(16)9-15/h7,12H,5-6,8-9H2,1-4H3

InChI_3D 1S/C15H22O/c1-10(2)13-6-5-12(4)15(13)8-7-11(3)14(16)9-15/h7,12H,5-6,8-9H2,1-4H3/t12-,15+/m1/s1

AuxInfo 1/0/N:13,14,12,15,9,8,1,6,7,5,2,10,4,3,11,16/E:(1,2)/rA:38cCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;d4;s1;s3;s4;s8;s9;s4s6s7s10;s2;s5;s5;s10;d3;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:.5073,-.869,0;;.5073,.8746,0;2.617,-.8182,0;2.0847,-2.4853,0;1.5163,-.869,0;1.5163,.8746,0;3.575,-.5016,0;3.57,.5074,0;2.6088,.8144,0;2.0197,-.0049,0;-1,-.0014,0;2.7576,-3.225,0;1.1076,-2.6981,0;3.3126,2.4166,0;.0082,1.7411,0;.2583,-1.3026,0;1.9857,-1.0412,0;1.4288,-1.3613,0;1.4301,1.3671,0;1.9866,1.0444,0;4.072,-.4469,0;3.6814,-.9901,0;3.6715,.997,0;4.0675,.4576,0;2.1746,1.0622,0;-.9993,-.5014,0;-1.5,-.0021,0;-1.0007,.4986,0;3.1274,-2.8886,0;2.3877,-3.5615,0;3.094,-3.5949,0;1.214,-3.1867,0;1.0012,-2.2096,0;.6191,-2.8046,0;2.8548,2.6177,0;3.5137,2.8744,0;3.7704,2.2155,0;

Duplicates ChEBI186704

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186704.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186704.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186704.sdf

Formula	C₁₅H₂₂O
MW	218.34
InChIKey	GCGYSSVLNKVBEK-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	0
Unbranched_Chain	1
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	2.22
logP	4.0483
PSA	17.07
MR	68.983
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.1078
PM7_Total_Energy_ev	-2435.11829
PM7_Electronic_Energy_ev	-17900.71731
PM7_Dipole_Debye	3.90752
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.156
PM7_LUMO_Energy_ev	0.027
PM7_COSMO_Area_square_ang	257.89
PM7_COSMO_Volue_cubic_ang	298.35
PM7_Electron_Affinity_ev	-0.027
PM7_Ionization_Energy_ev	9.156
PM7_Energy_Gap_ev	9.183
PM7_Global_Hardness_ev	4.5915
PM7_Global_Softness_ev	0.21779374931939452
PM7_Chemical_Potential_ev	-4.5645
PM7_Electronigativity_ev	4.5645
PM7_Back_Donation_Energy_ev	-1.147875
PM7_Electrophilicity_ev	2.268829385821627
OPENEYE_Name	(1~{R},5~{S})-4-isopropylidene-1,8-dimethyl-spiro[4.5]dec-7-en-9-one
SMILES	C1=C(C(=O)CC2(C1)C(=C(C)C)CCC2C)C
Canonical_SMILES	CC(=C1CC[C@H]([C@]21CC=C(C(=O)C2)C)C)C
InChI	1/C15H22O/c1-10(2)13-6-5-12(4)15(13)8-7-11(3)14(16)9-15/h7,12H,5-6,8-9H2,1-4H3
InChI_3D	1S/C15H22O/c1-10(2)13-6-5-12(4)15(13)8-7-11(3)14(16)9-15/h7,12H,5-6,8-9H2,1-4H3/t12-,15+/m1/s1
AuxInfo	1/0/N:13,14,12,15,9,8,1,6,7,5,2,10,4,3,11,16/E:(1,2)/rA:38cCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;d4;s1;s3;s4;s8;s9;s4s6s7s10;s2;s5;s5;s10;d3;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:.5073,-.869,0;;.5073,.8746,0;2.617,-.8182,0;2.0847,-2.4853,0;1.5163,-.869,0;1.5163,.8746,0;3.575,-.5016,0;3.57,.5074,0;2.6088,.8144,0;2.0197,-.0049,0;-1,-.0014,0;2.7576,-3.225,0;1.1076,-2.6981,0;3.3126,2.4166,0;.0082,1.7411,0;.2583,-1.3026,0;1.9857,-1.0412,0;1.4288,-1.3613,0;1.4301,1.3671,0;1.9866,1.0444,0;4.072,-.4469,0;3.6814,-.9901,0;3.6715,.997,0;4.0675,.4576,0;2.1746,1.0622,0;-.9993,-.5014,0;-1.5,-.0021,0;-1.0007,.4986,0;3.1274,-2.8886,0;2.3877,-3.5615,0;3.094,-3.5949,0;1.214,-3.1867,0;1.0012,-2.2096,0;.6191,-2.8046,0;2.8548,2.6177,0;3.5137,2.8744,0;3.7704,2.2155,0;
Duplicates	ChEBI186704
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186704.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186704.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186704.sdf