CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8267 (3702)

Formula C₁₅H₂₀O₄

MW 264.32

InChIKey VNPALOJXXXSTCR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.12

logP 1.1822

PSA 66.76

MR 70.5756

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -150.82756

PM7_Total_Energy_ev -3293.33317

PM7_Electronic_Energy_ev -23992.67273

PM7_Dipole_Debye 8.63322

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.648

PM7_LUMO_Energy_ev -0.081

PM7_COSMO_Area_square_ang 273.47

PM7_COSMO_Volue_cubic_ang 323.76

PM7_Electron_Affinity_ev 0.081

PM7_Ionization_Energy_ev 9.648

PM7_Energy_Gap_ev 9.567

PM7_Global_Hardness_ev 4.7835

PM7_Global_Softness_ev 0.20905194940942826

PM7_Chemical_Potential_ev -4.8645

PM7_Electronigativity_ev 4.8645

PM7_Back_Donation_Energy_ev -1.195875

PM7_Electrophilicity_ev 2.4734357949200376

OPENEYE_Name (3~{a}~{R},5~{a}~{S},6~{S},8~{R},8~{a}~{R},9~{a}~{R})-6,8-dihydroxy-5,8-dimethyl-1-methylene-5~{a},6,7,8~{a},9,9~{a}-hexahydro-3~{a}~{H}-azuleno[6,5-b]furan-2-one

SMILES C1=C(C2C(CC3C1OC(=O)C3=C)C(CC2O)(C)O)C

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

InChI 1/C15H20O4/c1-7-4-12-9(8(2)14(17)19-12)5-10-13(7)11(16)6-15(10,3)18/h4,9-13,16,18H,2,5-6H2,1,3H3

InChI_3D 1S/C15H20O4/c1-7-4-12-9(8(2)14(17)19-12)5-10-13(7)11(16)6-15(10,3)18/h4,9-13,16,18H,2,5-6H2,1,3H3/t9-,10-,11+,12-,13-,15-/m1/s1

AuxInfo 1/0/N:14,5,15,1,6,7,2,3,10,11,12,8,9,4,13,18,16,19,17/rA:39cCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;d3;;;s1;s2;s3s6s8;s6s9;s7s9;s7s11;s2;s13;d4;s4s8;s12;s13;s1;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s12;s14;s14;s14;s15;s15;s15;s18;s19;/rC:2.0214,1.631,0;3.0214,1.6323,0;.7623,-.6595,0;;.6774,-1.6559,0;2.5347,-.5681,0;5.0616,.0312,0;1.3962,.8431,0;3.6524,.8536,0;1.6252,-.1385,0;3.438,-.1317,0;4.6557,.9542,0;4.3089,-.6401,0;3.4512,2.5352,0;5.0489,-1.3128,0;-.9739,-.2271,0;.3919,.9288,0;6.3225,1.4872,0;3.2735,-2.0509,0;1.8036,2.0811,0;1.0876,-1.9418,0;.2247,-1.8682,0;2.8477,-.958,0;2.2251,-.9607,0;5.4958,.2792,0;5.3536,-.3747,0;1.8841,.7336,0;3.166,.738,0;1.1645,.0558,0;3.8957,.0695,0;4.5541,1.4438,0;3.9026,2.3203,0;2.9997,2.7501,0;3.6661,2.9867,0;5.3852,-.9428,0;4.7125,-1.6827,0;5.4188,-1.6491,0;6.4288,1.9758,0;3.4747,-2.5087,0;

Duplicates ChEBI8267

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8267.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8267.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8267.sdf

Formula	C₁₅H₂₀O₄
MW	264.32
InChIKey	VNPALOJXXXSTCR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.12
logP	1.1822
PSA	66.76
MR	70.5756
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-150.82756
PM7_Total_Energy_ev	-3293.33317
PM7_Electronic_Energy_ev	-23992.67273
PM7_Dipole_Debye	8.63322
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.648
PM7_LUMO_Energy_ev	-0.081
PM7_COSMO_Area_square_ang	273.47
PM7_COSMO_Volue_cubic_ang	323.76
PM7_Electron_Affinity_ev	0.081
PM7_Ionization_Energy_ev	9.648
PM7_Energy_Gap_ev	9.567
PM7_Global_Hardness_ev	4.7835
PM7_Global_Softness_ev	0.20905194940942826
PM7_Chemical_Potential_ev	-4.8645
PM7_Electronigativity_ev	4.8645
PM7_Back_Donation_Energy_ev	-1.195875
PM7_Electrophilicity_ev	2.4734357949200376
OPENEYE_Name	(3~{a}~{R},5~{a}~{S},6~{S},8~{R},8~{a}~{R},9~{a}~{R})-6,8-dihydroxy-5,8-dimethyl-1-methylene-5~{a},6,7,8~{a},9,9~{a}-hexahydro-3~{a}~{H}-azuleno[6,5-b]furan-2-one
SMILES	C1=C(C2C(CC3C1OC(=O)C3=C)C(CC2O)(C)O)C
Canonical_SMILES	O[C@H]1C[C@@]([C@H]2[C@H]1C(=C[C@@H]1[C@H](C2)C(=C)C(=O)O1)C)(C)O
InChI	1/C15H20O4/c1-7-4-12-9(8(2)14(17)19-12)5-10-13(7)11(16)6-15(10,3)18/h4,9-13,16,18H,2,5-6H2,1,3H3
InChI_3D	1S/C15H20O4/c1-7-4-12-9(8(2)14(17)19-12)5-10-13(7)11(16)6-15(10,3)18/h4,9-13,16,18H,2,5-6H2,1,3H3/t9-,10-,11+,12-,13-,15-/m1/s1
AuxInfo	1/0/N:14,5,15,1,6,7,2,3,10,11,12,8,9,4,13,18,16,19,17/rA:39cCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;d3;;;s1;s2;s3s6s8;s6s9;s7s9;s7s11;s2;s13;d4;s4s8;s12;s13;s1;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s12;s14;s14;s14;s15;s15;s15;s18;s19;/rC:2.0214,1.631,0;3.0214,1.6323,0;.7623,-.6595,0;;.6774,-1.6559,0;2.5347,-.5681,0;5.0616,.0312,0;1.3962,.8431,0;3.6524,.8536,0;1.6252,-.1385,0;3.438,-.1317,0;4.6557,.9542,0;4.3089,-.6401,0;3.4512,2.5352,0;5.0489,-1.3128,0;-.9739,-.2271,0;.3919,.9288,0;6.3225,1.4872,0;3.2735,-2.0509,0;1.8036,2.0811,0;1.0876,-1.9418,0;.2247,-1.8682,0;2.8477,-.958,0;2.2251,-.9607,0;5.4958,.2792,0;5.3536,-.3747,0;1.8841,.7336,0;3.166,.738,0;1.1645,.0558,0;3.8957,.0695,0;4.5541,1.4438,0;3.9026,2.3203,0;2.9997,2.7501,0;3.6661,2.9867,0;5.3852,-.9428,0;4.7125,-1.6827,0;5.4188,-1.6491,0;6.4288,1.9758,0;3.4747,-2.5087,0;
Duplicates	ChEBI8267
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8267.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8267.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8267.sdf