CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192916_t1 (106411)

Formula C₁₅H₂₄O

MW 220.35

InChIKey OKBKBVOVOFWMHY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 1

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 4.24

logP 4.1282

PSA 17.07

MR 69.197

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.58219

PM7_Total_Energy_ev -2462.27876

PM7_Electronic_Energy_ev -18558.04986

PM7_Dipole_Debye 3.4877

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.87

PM7_LUMO_Energy_ev 0.071

PM7_COSMO_Area_square_ang 258.2

PM7_COSMO_Volue_cubic_ang 308.61

PM7_Electron_Affinity_ev -0.071

PM7_Ionization_Energy_ev 9.87

PM7_Energy_Gap_ev 9.941

PM7_Global_Hardness_ev 4.9705

PM7_Global_Softness_ev 0.20118700331958556

PM7_Chemical_Potential_ev -4.8995

PM7_Electronigativity_ev 4.8995

PM7_Back_Donation_Energy_ev -1.242625

PM7_Electrophilicity_ev 2.414757091841867

OPENEYE_Name (5~{S})-2-methylene-5-[(1~{R})-1,2,2-trimethylcyclopentyl]cyclohexanone

SMILES C1C(=O)C(=C)CCC1C2(CCCC2(C)C)C

Canonical_SMILES C=C1CC[C@@H](CC1=O)[C@@]1(C)CCCC1(C)C

InChI 1/C15H24O/c1-11-6-7-12(10-13(11)16)15(4)9-5-8-14(15,2)3/h12H,1,5-10H2,2-4H3

InChI_3D 1S/C15H24O/c1-11-6-7-12(10-13(11)16)15(4)9-5-8-14(15,2)3/h12H,1,5-10H2,2-4H3/t12-,15+/m0/s1

AuxInfo 1/0/N:4,14,15,13,7,5,6,9,8,1,3,10,2,12,11,16/E:(2,3)/rA:40cCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;d3;s3;s5;;s7;s7;s1s6;s8s10;s9s11;s11;s12;s12;d2;s1;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:-.8675,1.5027,0;-.8675,.4975,0;;0,-1,0;.8675,.4975,0;.8675,1.5027,0;-2.1051,3.4797,0;-1.1198,3.6599,0;-2.2404,2.4874,0;0,2.0104,0;-.6443,2.7752,0;-1.3386,2.0552,0;.8034,3.7584,0;-2.2589,.5667,0;.0433,.9815,0;-1.7328,-.0038,0;-1.3597,1.4149,0;-1.0404,1.9719,0;.433,-1.25,0;-.433,-1.25,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;-2.1428,3.9782,0;-2.6049,3.4947,0;-.6572,3.8496,0;-1.2604,4.1398,0;-2.7261,2.606,0;-2.4086,2.0166,0;.3221,2.3928,0;1.0843,3.3448,0;.5224,4.1721,0;1.217,4.0394,0;-2.6842,.8296,0;-1.8336,.3038,0;-2.5219,.1414,0;.3501,1.3764,0;-.2634,.5867,0;.4382,.6748,0;

Duplicates ChEBI192916_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192916_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192916_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192916_t1.sdf

Formula	C₁₅H₂₄O
MW	220.35
InChIKey	OKBKBVOVOFWMHY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	1
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	4.24
logP	4.1282
PSA	17.07
MR	69.197
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.58219
PM7_Total_Energy_ev	-2462.27876
PM7_Electronic_Energy_ev	-18558.04986
PM7_Dipole_Debye	3.4877
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.87
PM7_LUMO_Energy_ev	0.071
PM7_COSMO_Area_square_ang	258.2
PM7_COSMO_Volue_cubic_ang	308.61
PM7_Electron_Affinity_ev	-0.071
PM7_Ionization_Energy_ev	9.87
PM7_Energy_Gap_ev	9.941
PM7_Global_Hardness_ev	4.9705
PM7_Global_Softness_ev	0.20118700331958556
PM7_Chemical_Potential_ev	-4.8995
PM7_Electronigativity_ev	4.8995
PM7_Back_Donation_Energy_ev	-1.242625
PM7_Electrophilicity_ev	2.414757091841867
OPENEYE_Name	(5~{S})-2-methylene-5-[(1~{R})-1,2,2-trimethylcyclopentyl]cyclohexanone
SMILES	C1C(=O)C(=C)CCC1C2(CCCC2(C)C)C
Canonical_SMILES	C=C1CC[C@@H](CC1=O)[C@@]1(C)CCCC1(C)C
InChI	1/C15H24O/c1-11-6-7-12(10-13(11)16)15(4)9-5-8-14(15,2)3/h12H,1,5-10H2,2-4H3
InChI_3D	1S/C15H24O/c1-11-6-7-12(10-13(11)16)15(4)9-5-8-14(15,2)3/h12H,1,5-10H2,2-4H3/t12-,15+/m0/s1
AuxInfo	1/0/N:4,14,15,13,7,5,6,9,8,1,3,10,2,12,11,16/E:(2,3)/rA:40cCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;d3;s3;s5;;s7;s7;s1s6;s8s10;s9s11;s11;s12;s12;d2;s1;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:-.8675,1.5027,0;-.8675,.4975,0;;0,-1,0;.8675,.4975,0;.8675,1.5027,0;-2.1051,3.4797,0;-1.1198,3.6599,0;-2.2404,2.4874,0;0,2.0104,0;-.6443,2.7752,0;-1.3386,2.0552,0;.8034,3.7584,0;-2.2589,.5667,0;.0433,.9815,0;-1.7328,-.0038,0;-1.3597,1.4149,0;-1.0404,1.9719,0;.433,-1.25,0;-.433,-1.25,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;-2.1428,3.9782,0;-2.6049,3.4947,0;-.6572,3.8496,0;-1.2604,4.1398,0;-2.7261,2.606,0;-2.4086,2.0166,0;.3221,2.3928,0;1.0843,3.3448,0;.5224,4.1721,0;1.217,4.0394,0;-2.6842,.8296,0;-1.8336,.3038,0;-2.5219,.1414,0;.3501,1.3764,0;-.2634,.5867,0;.4382,.6748,0;
Duplicates	ChEBI192916_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192916_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192916_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192916_t1.sdf