CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28996 (8538)

Formula C₁₀H₁₄O

MW 150.22

InChIKey TZDMGBLPGZXHJI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 26

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 1.87

logP 2.1777

PSA 17.07

MR 45.422

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -16.31799

PM7_Total_Energy_ev -1711.69662

PM7_Electronic_Energy_ev -10003.8821

PM7_Dipole_Debye 3.39702

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.921

PM7_LUMO_Energy_ev -0.083

PM7_COSMO_Area_square_ang 188.38

PM7_COSMO_Volue_cubic_ang 204.28

PM7_Electron_Affinity_ev 0.083

PM7_Ionization_Energy_ev 9.921

PM7_Energy_Gap_ev 9.838

PM7_Global_Hardness_ev 4.919

PM7_Global_Softness_ev 0.20329335230737955

PM7_Chemical_Potential_ev -5.002

PM7_Electronigativity_ev 5.002

PM7_Back_Donation_Energy_ev -1.22975

PM7_Electrophilicity_ev 2.5432002439520227

OPENEYE_Name (1~{R},5~{R})-6,6-dimethyl-2-methylene-norpinan-3-one

SMILES C1(=C)C(=O)CC2CC1C2(C)C

Canonical_SMILES C=C1C(=O)C[C@H]2C[C@@H]1C2(C)C

InChI 1/C10H14O/c1-6-8-4-7(5-9(6)11)10(8,2)3/h7-8H,1,4-5H2,2-3H3

InChI_3D 1S/C10H14O/c1-6-8-4-7(5-9(6)11)10(8,2)3/h7-8H,1,4-5H2,2-3H3/t7-,8+/m1/s1

AuxInfo 1/0/N:3,9,10,5,4,1,7,6,2,8,11/E:(2,3)/rA:25cCCCCCCCCCCOHHHHHHHHHHHHHH/rB:s1;d1;s2;;s1s5;s4s5;s6s7;s8;s8;d2;s3;s3;s4;s4;s5;s5;s6;s7;s9;s9;s9;s10;s10;s10;/rC:-.5015,-.8686,0;;.3735,-2.3841,0;-.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;1,-.0013,0;.8735,-2.3842,0;.1235,-2.8172,0;-.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 ChEBI28996

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28996.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28996.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28996.sdf

Formula	C₁₀H₁₄O
MW	150.22
InChIKey	TZDMGBLPGZXHJI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	26
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	1.87
logP	2.1777
PSA	17.07
MR	45.422
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-16.31799
PM7_Total_Energy_ev	-1711.69662
PM7_Electronic_Energy_ev	-10003.8821
PM7_Dipole_Debye	3.39702
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.921
PM7_LUMO_Energy_ev	-0.083
PM7_COSMO_Area_square_ang	188.38
PM7_COSMO_Volue_cubic_ang	204.28
PM7_Electron_Affinity_ev	0.083
PM7_Ionization_Energy_ev	9.921
PM7_Energy_Gap_ev	9.838
PM7_Global_Hardness_ev	4.919
PM7_Global_Softness_ev	0.20329335230737955
PM7_Chemical_Potential_ev	-5.002
PM7_Electronigativity_ev	5.002
PM7_Back_Donation_Energy_ev	-1.22975
PM7_Electrophilicity_ev	2.5432002439520227
OPENEYE_Name	(1~{R},5~{R})-6,6-dimethyl-2-methylene-norpinan-3-one
SMILES	C1(=C)C(=O)CC2CC1C2(C)C
Canonical_SMILES	C=C1C(=O)C[C@H]2C[C@@H]1C2(C)C
InChI	1/C10H14O/c1-6-8-4-7(5-9(6)11)10(8,2)3/h7-8H,1,4-5H2,2-3H3
InChI_3D	1S/C10H14O/c1-6-8-4-7(5-9(6)11)10(8,2)3/h7-8H,1,4-5H2,2-3H3/t7-,8+/m1/s1
AuxInfo	1/0/N:3,9,10,5,4,1,7,6,2,8,11/E:(2,3)/rA:25cCCCCCCCCCCOHHHHHHHHHHHHHH/rB:s1;d1;s2;;s1s5;s4s5;s6s7;s8;s8;d2;s3;s3;s4;s4;s5;s5;s6;s7;s9;s9;s9;s10;s10;s10;/rC:-.5015,-.8686,0;;.3735,-2.3841,0;-.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;1,-.0013,0;.8735,-2.3842,0;.1235,-2.8172,0;-.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	ChEBI28996
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28996.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28996.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28996.sdf