CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI19 (44)

Formula C₁₀H₁₄O

MW 150.22

InChIKey IECBDTGWSQNQID-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 1.29

logP 2.1777

PSA 17.07

MR 45.422

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.32665

PM7_Total_Energy_ev -1711.56831

PM7_Electronic_Energy_ev -9946.25708

PM7_Dipole_Debye 3.10377

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.174

PM7_LUMO_Energy_ev 0.751

PM7_COSMO_Area_square_ang 190.22

PM7_COSMO_Volue_cubic_ang 204.6

PM7_Electron_Affinity_ev -0.751

PM7_Ionization_Energy_ev 9.174

PM7_Energy_Gap_ev 9.925

PM7_Global_Hardness_ev 4.9625

PM7_Global_Softness_ev 0.20151133501259447

PM7_Chemical_Potential_ev -4.2115

PM7_Electronigativity_ev 4.2115

PM7_Back_Donation_Energy_ev -1.240625

PM7_Electrophilicity_ev 1.7870762972292191

OPENEYE_Name (1~{R},5~{S})-2,7,7-trimethylbicyclo[3.1.1]hept-2-en-6-one

SMILES C1=C(C2C(=O)C(C1)C2(C)C)C

Canonical_SMILES CC1=CC[C@@H]2C(=O)[C@H]1C2(C)C

InChI 1/C10H14O/c1-6-4-5-7-9(11)8(6)10(7,2)3/h4,7-8H,5H2,1-3H3

InChI_3D 1S/C10H14O/c1-6-4-5-7-9(11)8(6)10(7,2)3/h4,7-8H,5H2,1-3H3/t7-,8+/m1/s1

AuxInfo 1/0/N:8,9,10,1,4,2,6,5,3,7,11/E:(2,3)/rA:25cCCCCCCCCCCOHHHHHHHHHHHHHH/rB:d1;;s1;s2s3;s3s4;s5s6;s2;s7;s7;d3;s1;s4;s4;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;-.5015,-.8686,0;-1.0108,.0075,0;-.5015,.874,0;-1.5099,-.8686,0;-1.5099,.874,0;-2.017,0,0;-.0015,-1.7346,0;-3.3548,-1.1282,0;-2.7832,.6426,0;-.0108,.0099,0;.5,-.0007,0;-.5879,1.3665,0;-.0314,1.0442,0;-1.7589,-1.3022,0;-1.7594,1.3073,0;.4315,-1.4846,0;-.4345,-1.9846,0;.2485,-2.1676,0;-3.6771,-.746,0;-3.0324,-1.5105,0;-3.737,-1.4506,0;-3.1045,.2596,0;-2.4618,1.0257,0;-3.1662,.964,0;

Duplicates ChEBI19;ChEBI3681

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI19.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI19.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI19.sdf

Formula	C₁₀H₁₄O
MW	150.22
InChIKey	IECBDTGWSQNQID-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	1.29
logP	2.1777
PSA	17.07
MR	45.422
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.32665
PM7_Total_Energy_ev	-1711.56831
PM7_Electronic_Energy_ev	-9946.25708
PM7_Dipole_Debye	3.10377
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.174
PM7_LUMO_Energy_ev	0.751
PM7_COSMO_Area_square_ang	190.22
PM7_COSMO_Volue_cubic_ang	204.6
PM7_Electron_Affinity_ev	-0.751
PM7_Ionization_Energy_ev	9.174
PM7_Energy_Gap_ev	9.925
PM7_Global_Hardness_ev	4.9625
PM7_Global_Softness_ev	0.20151133501259447
PM7_Chemical_Potential_ev	-4.2115
PM7_Electronigativity_ev	4.2115
PM7_Back_Donation_Energy_ev	-1.240625
PM7_Electrophilicity_ev	1.7870762972292191
OPENEYE_Name	(1~{R},5~{S})-2,7,7-trimethylbicyclo[3.1.1]hept-2-en-6-one
SMILES	C1=C(C2C(=O)C(C1)C2(C)C)C
Canonical_SMILES	CC1=CC[C@@H]2C(=O)[C@H]1C2(C)C
InChI	1/C10H14O/c1-6-4-5-7-9(11)8(6)10(7,2)3/h4,7-8H,5H2,1-3H3
InChI_3D	1S/C10H14O/c1-6-4-5-7-9(11)8(6)10(7,2)3/h4,7-8H,5H2,1-3H3/t7-,8+/m1/s1
AuxInfo	1/0/N:8,9,10,1,4,2,6,5,3,7,11/E:(2,3)/rA:25cCCCCCCCCCCOHHHHHHHHHHHHHH/rB:d1;;s1;s2s3;s3s4;s5s6;s2;s7;s7;d3;s1;s4;s4;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;-.5015,-.8686,0;-1.0108,.0075,0;-.5015,.874,0;-1.5099,-.8686,0;-1.5099,.874,0;-2.017,0,0;-.0015,-1.7346,0;-3.3548,-1.1282,0;-2.7832,.6426,0;-.0108,.0099,0;.5,-.0007,0;-.5879,1.3665,0;-.0314,1.0442,0;-1.7589,-1.3022,0;-1.7594,1.3073,0;.4315,-1.4846,0;-.4345,-1.9846,0;.2485,-2.1676,0;-3.6771,-.746,0;-3.0324,-1.5105,0;-3.737,-1.4506,0;-3.1045,.2596,0;-2.4618,1.0257,0;-3.1662,.964,0;
Duplicates	ChEBI19;ChEBI3681
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI19.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI19.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI19.sdf