CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6077 (2667)

Formula C₁₅H₂₀O₃

MW 248.32

InChIKey OVIILQQKQPCQTF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.59

logP 2.2114

PSA 46.53

MR 69.1158

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -110.3158

PM7_Total_Energy_ev -2998.08376

PM7_Electronic_Energy_ev -21749.10766

PM7_Dipole_Debye 3.2049

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.939

PM7_LUMO_Energy_ev -0.313

PM7_COSMO_Area_square_ang 264.3

PM7_COSMO_Volue_cubic_ang 312.56

PM7_Electron_Affinity_ev 0.313

PM7_Ionization_Energy_ev 9.939

PM7_Energy_Gap_ev 9.626

PM7_Global_Hardness_ev 4.813

PM7_Global_Softness_ev 0.2077706212341575

PM7_Chemical_Potential_ev -5.126

PM7_Electronigativity_ev 5.126

PM7_Back_Donation_Energy_ev -1.20325

PM7_Electrophilicity_ev 2.7296775399958446

OPENEYE_Name (3~{a}~{R},4~{a}~{S},7~{S},8~{a}~{R},9~{a}~{R})-7-hydroxy-8~{a}-methyl-3,5-dimethylene-3~{a},4,4~{a},6,7,8,9,9~{a}-octahydrobenzo[f]benzofuran-2-one

SMILES C1(=C)C(=O)OC2C1CC3C(=C)CC(CC3(C2)C)O

Canonical_SMILES O[C@H]1CC(=C)[C@H]2[C@@](C1)(C)C[C@@H]1[C@H](C2)C(=C)C(=O)O1

InChI 1/C15H20O3/c1-8-4-10(16)6-15(3)7-13-11(5-12(8)15)9(2)14(17)18-13/h10-13,16H,1-2,4-7H2,3H3

InChI_3D 1S/C15H20O3/c1-8-4-10(16)6-15(3)7-13-11(5-12(8)15)9(2)14(17)18-13/h10-13,16H,1-2,4-7H2,3H3/t10-,11+,12-,13+,15+/m0/s1

AuxInfo 1/0/N:5,4,15,6,7,9,8,3,1,13,10,11,12,2,14,18,16,17/rA:38cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;d3;s3;;;;s1s7;s3s7;s8s10;s6s9;s8s9s11;s14;d2;s2s12;s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s15;s15;s15;s18;/rC:4.4389,-.3208,0;5.0282,.4889,0;.8671,-.5065,0;4.7472,-1.2721,0;.8626,-1.5065,0;;2.6071,-.5099,0;2.6189,1.5014,0;.8772,1.5129,0;3.4868,-.0107,0;1.744,-.0048,0;3.4876,.9907,0;.0051,1.0096,0;1.7499,1.0008,0;2.6142,.4978,0;6.0282,.4882,0;4.4402,1.2993,0;-1.7193,.7116,0;5.2362,-1.3764,0;4.4123,-1.6434,0;1.2945,-1.7584,0;.4285,-1.7545,0;-.1734,-.469,0;-.492,.0893,0;2.9258,-.8951,0;2.2833,-.8909,0;2.2988,1.8855,0;2.9424,1.8826,0;.5568,1.8967,0;1.2004,1.8944,0;3.537,-.5082,0;1.3122,.2473,0;3.542,1.4877,0;-.1651,1.4798,0;2.8657,.93,0;2.3627,.0657,0;3.0464,.2464,0;-2.0394,1.0957,0;

Duplicates ChEBI6077

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6077.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6077.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6077.sdf

Formula	C₁₅H₂₀O₃
MW	248.32
InChIKey	OVIILQQKQPCQTF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.59
logP	2.2114
PSA	46.53
MR	69.1158
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-110.3158
PM7_Total_Energy_ev	-2998.08376
PM7_Electronic_Energy_ev	-21749.10766
PM7_Dipole_Debye	3.2049
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.939
PM7_LUMO_Energy_ev	-0.313
PM7_COSMO_Area_square_ang	264.3
PM7_COSMO_Volue_cubic_ang	312.56
PM7_Electron_Affinity_ev	0.313
PM7_Ionization_Energy_ev	9.939
PM7_Energy_Gap_ev	9.626
PM7_Global_Hardness_ev	4.813
PM7_Global_Softness_ev	0.2077706212341575
PM7_Chemical_Potential_ev	-5.126
PM7_Electronigativity_ev	5.126
PM7_Back_Donation_Energy_ev	-1.20325
PM7_Electrophilicity_ev	2.7296775399958446
OPENEYE_Name	(3~{a}~{R},4~{a}~{S},7~{S},8~{a}~{R},9~{a}~{R})-7-hydroxy-8~{a}-methyl-3,5-dimethylene-3~{a},4,4~{a},6,7,8,9,9~{a}-octahydrobenzo[f]benzofuran-2-one
SMILES	C1(=C)C(=O)OC2C1CC3C(=C)CC(CC3(C2)C)O
Canonical_SMILES	O[C@H]1CC(=C)[C@H]2[C@@](C1)(C)C[C@@H]1[C@H](C2)C(=C)C(=O)O1
InChI	1/C15H20O3/c1-8-4-10(16)6-15(3)7-13-11(5-12(8)15)9(2)14(17)18-13/h10-13,16H,1-2,4-7H2,3H3
InChI_3D	1S/C15H20O3/c1-8-4-10(16)6-15(3)7-13-11(5-12(8)15)9(2)14(17)18-13/h10-13,16H,1-2,4-7H2,3H3/t10-,11+,12-,13+,15+/m0/s1
AuxInfo	1/0/N:5,4,15,6,7,9,8,3,1,13,10,11,12,2,14,18,16,17/rA:38cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;d3;s3;;;;s1s7;s3s7;s8s10;s6s9;s8s9s11;s14;d2;s2s12;s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s15;s15;s15;s18;/rC:4.4389,-.3208,0;5.0282,.4889,0;.8671,-.5065,0;4.7472,-1.2721,0;.8626,-1.5065,0;;2.6071,-.5099,0;2.6189,1.5014,0;.8772,1.5129,0;3.4868,-.0107,0;1.744,-.0048,0;3.4876,.9907,0;.0051,1.0096,0;1.7499,1.0008,0;2.6142,.4978,0;6.0282,.4882,0;4.4402,1.2993,0;-1.7193,.7116,0;5.2362,-1.3764,0;4.4123,-1.6434,0;1.2945,-1.7584,0;.4285,-1.7545,0;-.1734,-.469,0;-.492,.0893,0;2.9258,-.8951,0;2.2833,-.8909,0;2.2988,1.8855,0;2.9424,1.8826,0;.5568,1.8967,0;1.2004,1.8944,0;3.537,-.5082,0;1.3122,.2473,0;3.542,1.4877,0;-.1651,1.4798,0;2.8657,.93,0;2.3627,.0657,0;3.0464,.2464,0;-2.0394,1.0957,0;
Duplicates	ChEBI6077
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6077.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6077.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6077.sdf