CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3855 (1524)

Formula C₁₅H₂₂O₂

MW 234.34

InChIKey ZERYGJQXPPRRCW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.24

logP 3.4662

PSA 26.3

MR 68.168

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.46078

PM7_Total_Energy_ev -2730.49245

PM7_Electronic_Energy_ev -20422.76667

PM7_Dipole_Debye 5.8029

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.017

PM7_LUMO_Energy_ev -0.166

PM7_COSMO_Area_square_ang 252.21

PM7_COSMO_Volue_cubic_ang 303.37

PM7_Electron_Affinity_ev 0.166

PM7_Ionization_Energy_ev 10.017

PM7_Energy_Gap_ev 9.851

PM7_Global_Hardness_ev 4.9255

PM7_Global_Softness_ev 0.20302507359658917

PM7_Chemical_Potential_ev -5.0915

PM7_Electronigativity_ev 5.0915

PM7_Back_Donation_Energy_ev -1.231375

PM7_Electrophilicity_ev 2.631547279464014

OPENEYE_Name (5~{a}~{S},9~{a}~{S})-6,6,9~{a}-trimethyl-4,5,5~{a},7,8,9-hexahydro-1~{H}-benzo[e]isobenzofuran-3-one

SMILES C12=C(COC1=O)C3(CCCC(C3CC2)(C)C)C

Canonical_SMILES O=C1OCC2=C1CC[C@@H]1[C@]2(C)CCCC1(C)C

InChI 1/C15H22O2/c1-14(2)7-4-8-15(3)11-9-17-13(16)10(11)5-6-12(14)15/h12H,4-9H2,1-3H3

InChI_3D 1S/C15H22O2/c1-14(2)7-4-8-15(3)11-9-17-13(16)10(11)5-6-12(14)15/h12H,4-9H2,1-3H3/t12-,15+/m0/s1

AuxInfo 1/0/N:14,15,13,7,4,6,9,8,5,1,2,10,3,12,11,16,17/E:(1,2)/rA:39cCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s1;s2;s4;;s7;s7;s6;s2s8s10;s9s10;s11;s12;s12;d3;s3s5;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:3.4726,1.0054,0;2.6012,1.5124,0;4.224,1.6775,0;3.4748,.0022,0;2.814,2.4976,0;2.6038,-.4989,0;0,1.0056,0;.8679,1.5134,0;;1.7371,0,0;1.7358,1.0056,0;.8679,-.4978,0;3.2459,1.89,0;1.5096,-1.2647,0;-.256,-1.8392,0;5.2015,1.4663,0;3.817,2.5999,0;3.9671,.0895,0;3.6457,-.4677,0;2.3169,2.5515,0;2.8156,2.9976,0;2.925,-.8821,0;2.2825,-.882,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8958,0;1.19,1.8958,0;-.1701,-.4702,0;-.4925,.0864,0;1.3044,.2505,0;3.4986,1.4585,0;2.9932,2.3214,0;3.6774,2.1426,0;1.1262,-1.5856,0;1.8931,-.9439,0;1.8305,-1.6482,0;.1273,-2.1603,0;-.6393,-1.5181,0;-.5771,-2.2225,0;

Duplicates ChEBI3855

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3855.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3855.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3855.sdf

Formula	C₁₅H₂₂O₂
MW	234.34
InChIKey	ZERYGJQXPPRRCW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.24
logP	3.4662
PSA	26.3
MR	68.168
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.46078
PM7_Total_Energy_ev	-2730.49245
PM7_Electronic_Energy_ev	-20422.76667
PM7_Dipole_Debye	5.8029
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.017
PM7_LUMO_Energy_ev	-0.166
PM7_COSMO_Area_square_ang	252.21
PM7_COSMO_Volue_cubic_ang	303.37
PM7_Electron_Affinity_ev	0.166
PM7_Ionization_Energy_ev	10.017
PM7_Energy_Gap_ev	9.851
PM7_Global_Hardness_ev	4.9255
PM7_Global_Softness_ev	0.20302507359658917
PM7_Chemical_Potential_ev	-5.0915
PM7_Electronigativity_ev	5.0915
PM7_Back_Donation_Energy_ev	-1.231375
PM7_Electrophilicity_ev	2.631547279464014
OPENEYE_Name	(5~{a}~{S},9~{a}~{S})-6,6,9~{a}-trimethyl-4,5,5~{a},7,8,9-hexahydro-1~{H}-benzo[e]isobenzofuran-3-one
SMILES	C12=C(COC1=O)C3(CCCC(C3CC2)(C)C)C
Canonical_SMILES	O=C1OCC2=C1CC[C@@H]1[C@]2(C)CCCC1(C)C
InChI	1/C15H22O2/c1-14(2)7-4-8-15(3)11-9-17-13(16)10(11)5-6-12(14)15/h12H,4-9H2,1-3H3
InChI_3D	1S/C15H22O2/c1-14(2)7-4-8-15(3)11-9-17-13(16)10(11)5-6-12(14)15/h12H,4-9H2,1-3H3/t12-,15+/m0/s1
AuxInfo	1/0/N:14,15,13,7,4,6,9,8,5,1,2,10,3,12,11,16,17/E:(1,2)/rA:39cCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s1;s2;s4;;s7;s7;s6;s2s8s10;s9s10;s11;s12;s12;d3;s3s5;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:3.4726,1.0054,0;2.6012,1.5124,0;4.224,1.6775,0;3.4748,.0022,0;2.814,2.4976,0;2.6038,-.4989,0;0,1.0056,0;.8679,1.5134,0;;1.7371,0,0;1.7358,1.0056,0;.8679,-.4978,0;3.2459,1.89,0;1.5096,-1.2647,0;-.256,-1.8392,0;5.2015,1.4663,0;3.817,2.5999,0;3.9671,.0895,0;3.6457,-.4677,0;2.3169,2.5515,0;2.8156,2.9976,0;2.925,-.8821,0;2.2825,-.882,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8958,0;1.19,1.8958,0;-.1701,-.4702,0;-.4925,.0864,0;1.3044,.2505,0;3.4986,1.4585,0;2.9932,2.3214,0;3.6774,2.1426,0;1.1262,-1.5856,0;1.8931,-.9439,0;1.8305,-1.6482,0;.1273,-2.1603,0;-.6393,-1.5181,0;-.5771,-2.2225,0;
Duplicates	ChEBI3855
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3855.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3855.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3855.sdf