CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181453 (96995)

Formula C₉H₁₄O

MW 138.21

InChIKey XZFDKWMYCUEKSS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 10

Number_Rings 2

Number_Bonds 25

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 1.71

logP 2.0116

PSA 17.07

MR 41.089

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -31.57464

PM7_Total_Energy_ev -1589.28724

PM7_Electronic_Energy_ev -9005.95397

PM7_Dipole_Debye 3.57359

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.867

PM7_LUMO_Energy_ev 0.804

PM7_COSMO_Area_square_ang 176.53

PM7_COSMO_Volue_cubic_ang 189.28

PM7_Electron_Affinity_ev -0.804

PM7_Ionization_Energy_ev 9.867

PM7_Energy_Gap_ev 10.671

PM7_Global_Hardness_ev 5.3355

PM7_Global_Softness_ev 0.187423859057258

PM7_Chemical_Potential_ev -4.5315

PM7_Electronigativity_ev 4.5315

PM7_Back_Donation_Energy_ev -1.333875

PM7_Electrophilicity_ev 1.9243268906381783

OPENEYE_Name (1~{S},5~{R})-6,6-dimethylnorpinan-2-one

SMILES C1(=O)CCC2CC1C2(C)C

Canonical_SMILES O=C1CC[C@@H]2C[C@H]1C2(C)C

InChI 1/C9H14O/c1-9(2)6-3-4-8(10)7(9)5-6/h6-7H,3-5H2,1-2H3

InChI_3D 1S/C9H14O/c1-9(2)6-3-4-8(10)7(9)5-6/h6-7H,3-5H2,1-2H3/t6-,7-/m1/s1

AuxInfo 1/0/N:8,9,3,2,4,6,5,1,7,10/E:(1,2)/rA:24cCCCCCCCCCOHHHHHHHHHHHHHH/rB:s1;s2;;s1s4;s3s4;s5s6;s7;s7;d1;s2;s2;s3;s3;s4;s4;s5;s6;s8;s8;s8;s9;s9;s9;/rC:-.5015,-.8686,0;;-.5015,.874,0;-2.017,0,0;-1.5099,-.8686,0;-1.5099,.874,0;-1.0108,.0075,0;.3284,1.134,0;.3337,-1.1127,0;-.0015,-1.7346,0;.3836,.3207,0;.3827,-.3217,0;-.5879,1.3665,0;-.0314,1.0442,0;-2.3992,-.3224,0;-2.4001,.3213,0;-1.7589,-1.3022,0;-1.7594,1.3073,0;.6502,.7514,0;.0065,1.5167,0;.711,1.4559,0;.6538,-.7285,0;.0137,-1.4968,0;.7179,-1.4327,0;

Duplicates ChEBI181453

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181453.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181453.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181453.sdf

Formula	C₉H₁₄O
MW	138.21
InChIKey	XZFDKWMYCUEKSS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	10
Number_Rings	2
Number_Bonds	25
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	1.71
logP	2.0116
PSA	17.07
MR	41.089
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-31.57464
PM7_Total_Energy_ev	-1589.28724
PM7_Electronic_Energy_ev	-9005.95397
PM7_Dipole_Debye	3.57359
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.867
PM7_LUMO_Energy_ev	0.804
PM7_COSMO_Area_square_ang	176.53
PM7_COSMO_Volue_cubic_ang	189.28
PM7_Electron_Affinity_ev	-0.804
PM7_Ionization_Energy_ev	9.867
PM7_Energy_Gap_ev	10.671
PM7_Global_Hardness_ev	5.3355
PM7_Global_Softness_ev	0.187423859057258
PM7_Chemical_Potential_ev	-4.5315
PM7_Electronigativity_ev	4.5315
PM7_Back_Donation_Energy_ev	-1.333875
PM7_Electrophilicity_ev	1.9243268906381783
OPENEYE_Name	(1~{S},5~{R})-6,6-dimethylnorpinan-2-one
SMILES	C1(=O)CCC2CC1C2(C)C
Canonical_SMILES	O=C1CC[C@@H]2C[C@H]1C2(C)C
InChI	1/C9H14O/c1-9(2)6-3-4-8(10)7(9)5-6/h6-7H,3-5H2,1-2H3
InChI_3D	1S/C9H14O/c1-9(2)6-3-4-8(10)7(9)5-6/h6-7H,3-5H2,1-2H3/t6-,7-/m1/s1
AuxInfo	1/0/N:8,9,3,2,4,6,5,1,7,10/E:(1,2)/rA:24cCCCCCCCCCOHHHHHHHHHHHHHH/rB:s1;s2;;s1s4;s3s4;s5s6;s7;s7;d1;s2;s2;s3;s3;s4;s4;s5;s6;s8;s8;s8;s9;s9;s9;/rC:-.5015,-.8686,0;;-.5015,.874,0;-2.017,0,0;-1.5099,-.8686,0;-1.5099,.874,0;-1.0108,.0075,0;.3284,1.134,0;.3337,-1.1127,0;-.0015,-1.7346,0;.3836,.3207,0;.3827,-.3217,0;-.5879,1.3665,0;-.0314,1.0442,0;-2.3992,-.3224,0;-2.4001,.3213,0;-1.7589,-1.3022,0;-1.7594,1.3073,0;.6502,.7514,0;.0065,1.5167,0;.711,1.4559,0;.6538,-.7285,0;.0137,-1.4968,0;.7179,-1.4327,0;
Duplicates	ChEBI181453
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181453.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181453.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181453.sdf