CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15403 (4930)

Formula C₁₀H₁₄O

MW 150.22

InChIKey PBLWMCQDAGOTPV-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 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 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 -16.54181

PM7_Total_Energy_ev -1711.71014

PM7_Electronic_Energy_ev -9781.67428

PM7_Dipole_Debye 3.11384

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.095

PM7_LUMO_Energy_ev -0.167

PM7_COSMO_Area_square_ang 195.59

PM7_COSMO_Volue_cubic_ang 209.35

PM7_Electron_Affinity_ev 0.167

PM7_Ionization_Energy_ev 10.095

PM7_Energy_Gap_ev 9.928

PM7_Global_Hardness_ev 4.964

PM7_Global_Softness_ev 0.20145044319097502

PM7_Chemical_Potential_ev -5.131

PM7_Electronigativity_ev 5.131

PM7_Back_Donation_Energy_ev -1.241

PM7_Electrophilicity_ev 2.6518091257050767

OPENEYE_Name (1~{S},5~{S})-1-isopropyl-4-methylene-bicyclo[3.1.0]hexan-3-one

SMILES C1(=C)C(=O)CC2(C1C2)C(C)C

Canonical_SMILES O=C1C[C@]2([C@@H](C1=C)C2)C(C)C

InChI 1/C10H14O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6,8H,3-5H2,1-2H3

InChI_3D 1S/C10H14O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6,8H,3-5H2,1-2H3/t8-,10+/m1/s1

AuxInfo 1/0/N:8,9,3,5,4,10,1,6,2,7,11/E:(1,2)/rA:25cCCCCCCCCCCOHHHHHHHHHHHHHH/rB:s1;d1;s2;;s1s5;s4s5s6;;;s7s8s9;d2;s3;s3;s4;s4;s5;s5;s6;s8;s8;s8;s9;s9;s9;s10;/rC:.5879,-.809,0;;.2789,-1.7601,0;.5879,.809,0;2.405,-.0001,0;1.5389,-.5,0;1.5389,.5,0;1.3372,2.5054,0;2.6575,3.0122,0;2.2507,2.0987,0;-1,0,0;.6135,-2.1316,0;-.2101,-1.8641,0;.1549,1.059,0;.7913,1.2658,0;2.7264,.3829,0;2.7264,-.3832,0;1.7422,-.9568,0;1.5406,2.9622,0;1.1338,2.0487,0;.8804,2.7088,0;3.1143,2.8088,0;2.8609,3.469,0;2.2007,3.2156,0;2.7075,1.8953,0;

Duplicates ChEBI15403

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15403.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15403.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15403.sdf

Formula	C₁₀H₁₄O
MW	150.22
InChIKey	PBLWMCQDAGOTPV-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	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	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	-16.54181
PM7_Total_Energy_ev	-1711.71014
PM7_Electronic_Energy_ev	-9781.67428
PM7_Dipole_Debye	3.11384
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.095
PM7_LUMO_Energy_ev	-0.167
PM7_COSMO_Area_square_ang	195.59
PM7_COSMO_Volue_cubic_ang	209.35
PM7_Electron_Affinity_ev	0.167
PM7_Ionization_Energy_ev	10.095
PM7_Energy_Gap_ev	9.928
PM7_Global_Hardness_ev	4.964
PM7_Global_Softness_ev	0.20145044319097502
PM7_Chemical_Potential_ev	-5.131
PM7_Electronigativity_ev	5.131
PM7_Back_Donation_Energy_ev	-1.241
PM7_Electrophilicity_ev	2.6518091257050767
OPENEYE_Name	(1~{S},5~{S})-1-isopropyl-4-methylene-bicyclo[3.1.0]hexan-3-one
SMILES	C1(=C)C(=O)CC2(C1C2)C(C)C
Canonical_SMILES	O=C1C[C@]2([C@@H](C1=C)C2)C(C)C
InChI	1/C10H14O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6,8H,3-5H2,1-2H3
InChI_3D	1S/C10H14O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6,8H,3-5H2,1-2H3/t8-,10+/m1/s1
AuxInfo	1/0/N:8,9,3,5,4,10,1,6,2,7,11/E:(1,2)/rA:25cCCCCCCCCCCOHHHHHHHHHHHHHH/rB:s1;d1;s2;;s1s5;s4s5s6;;;s7s8s9;d2;s3;s3;s4;s4;s5;s5;s6;s8;s8;s8;s9;s9;s9;s10;/rC:.5879,-.809,0;;.2789,-1.7601,0;.5879,.809,0;2.405,-.0001,0;1.5389,-.5,0;1.5389,.5,0;1.3372,2.5054,0;2.6575,3.0122,0;2.2507,2.0987,0;-1,0,0;.6135,-2.1316,0;-.2101,-1.8641,0;.1549,1.059,0;.7913,1.2658,0;2.7264,.3829,0;2.7264,-.3832,0;1.7422,-.9568,0;1.5406,2.9622,0;1.1338,2.0487,0;.8804,2.7088,0;3.1143,2.8088,0;2.8609,3.469,0;2.2007,3.2156,0;2.7075,1.8953,0;
Duplicates	ChEBI15403
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15403.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15403.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15403.sdf