CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6922 (3140)

Formula C₁₅H₂₀O₃

MW 248.32

InChIKey RDJAFOWISVMOJY-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 4

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 0.74

logP 2.3555

PSA 46.53

MR 69.4138

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.66759

PM7_Total_Energy_ev -2998.23463

PM7_Electronic_Energy_ev -21841.97137

PM7_Dipole_Debye 5.96802

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.393

PM7_LUMO_Energy_ev -0.113

PM7_COSMO_Area_square_ang 266.68

PM7_COSMO_Volue_cubic_ang 310.92

PM7_Electron_Affinity_ev 0.113

PM7_Ionization_Energy_ev 9.393

PM7_Energy_Gap_ev 9.28

PM7_Global_Hardness_ev 4.64

PM7_Global_Softness_ev 0.21551724137931033

PM7_Chemical_Potential_ev -4.753

PM7_Electronigativity_ev 4.753

PM7_Back_Donation_Energy_ev -1.16

PM7_Electrophilicity_ev 2.4343759698275864

OPENEYE_Name (3~{a}~{S},9~{R},9~{a}~{S},9~{b}~{S})-9-hydroxy-6,9-dimethyl-3-methylene-4,5,7,8,9~{a},9~{b}-hexahydro-3~{a}~{H}-azuleno[4,5-b]furan-2-one

SMILES C12=C(CCC3C(=C)C(=O)OC3C1C(CC2)(C)O)C

Canonical_SMILES CC1=C2CC[C@@]([C@@H]2[C@@H]2[C@@H](CC1)C(=C)C(=O)O2)(C)O

InChI 1/C15H20O3/c1-8-4-5-11-9(2)14(16)18-13(11)12-10(8)6-7-15(12,3)17/h11-13,17H,2,4-7H2,1,3H3

InChI_3D 1S/C15H20O3/c1-8-4-5-11-9(2)14(16)18-13(11)12-10(8)6-7-15(12,3)17/h11-13,17H,2,4-7H2,1,3H3/t11-,12-,13-,15+/m0/s1

AuxInfo 1/0/N:14,5,15,7,9,6,8,2,3,1,11,10,12,4,13,16,18,17/rA:38cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;d3;s1;s2;s6;s7;s1;s3s9;s10s11;s8s10;s2;s13;d4;s4s12;s13;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s14;s14;s14;s15;s15;s15;s18;/rC:1.1461,-1.4195,0;.9159,-.4326,0;-2.0725,-1.7898,0;-2.019,-2.8023,0;-2.9114,-1.2455,0;2.0965,-1.7773,0;;2.0502,-2.7917,0;-.9097,-.4394,0;.5121,-2.2129,0;-1.1263,-1.4261,0;-.4879,-2.2137,0;1.0708,-3.0611,0;1.6939,.1957,0;1.7087,-4.6907,0;-2.7958,-3.4321,0;-1.0396,-3.064,0;.1828,-3.5209,0;-2.8855,-.7462,0;-3.3568,-1.4727,0;2.2227,-1.2935,0;2.5909,-1.8522,0;-.313,.3899,0;.3096,.3926,0;2.5493,-2.7622,0;2.1317,-3.285,0;-1.4097,-.4424,0;-1.0227,.0477,0;.2952,-1.7624,0;-.6398,-1.3109,0;-.2491,-2.653,0;1.3797,.5847,0;2.008,-.1933,0;2.0829,.5098,0;2.1743,-4.5084,0;1.2431,-4.873,0;1.8909,-5.1563,0;.1599,-4.0204,0;

Duplicates ChEBI6922

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6922.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6922.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6922.sdf

Formula	C₁₅H₂₀O₃
MW	248.32
InChIKey	RDJAFOWISVMOJY-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	4
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	0.74
logP	2.3555
PSA	46.53
MR	69.4138
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.66759
PM7_Total_Energy_ev	-2998.23463
PM7_Electronic_Energy_ev	-21841.97137
PM7_Dipole_Debye	5.96802
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.393
PM7_LUMO_Energy_ev	-0.113
PM7_COSMO_Area_square_ang	266.68
PM7_COSMO_Volue_cubic_ang	310.92
PM7_Electron_Affinity_ev	0.113
PM7_Ionization_Energy_ev	9.393
PM7_Energy_Gap_ev	9.28
PM7_Global_Hardness_ev	4.64
PM7_Global_Softness_ev	0.21551724137931033
PM7_Chemical_Potential_ev	-4.753
PM7_Electronigativity_ev	4.753
PM7_Back_Donation_Energy_ev	-1.16
PM7_Electrophilicity_ev	2.4343759698275864
OPENEYE_Name	(3~{a}~{S},9~{R},9~{a}~{S},9~{b}~{S})-9-hydroxy-6,9-dimethyl-3-methylene-4,5,7,8,9~{a},9~{b}-hexahydro-3~{a}~{H}-azuleno[4,5-b]furan-2-one
SMILES	C12=C(CCC3C(=C)C(=O)OC3C1C(CC2)(C)O)C
Canonical_SMILES	CC1=C2CC[C@@]([C@@H]2[C@@H]2[C@@H](CC1)C(=C)C(=O)O2)(C)O
InChI	1/C15H20O3/c1-8-4-5-11-9(2)14(16)18-13(11)12-10(8)6-7-15(12,3)17/h11-13,17H,2,4-7H2,1,3H3
InChI_3D	1S/C15H20O3/c1-8-4-5-11-9(2)14(16)18-13(11)12-10(8)6-7-15(12,3)17/h11-13,17H,2,4-7H2,1,3H3/t11-,12-,13-,15+/m0/s1
AuxInfo	1/0/N:14,5,15,7,9,6,8,2,3,1,11,10,12,4,13,16,18,17/rA:38cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;d3;s1;s2;s6;s7;s1;s3s9;s10s11;s8s10;s2;s13;d4;s4s12;s13;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s14;s14;s14;s15;s15;s15;s18;/rC:1.1461,-1.4195,0;.9159,-.4326,0;-2.0725,-1.7898,0;-2.019,-2.8023,0;-2.9114,-1.2455,0;2.0965,-1.7773,0;;2.0502,-2.7917,0;-.9097,-.4394,0;.5121,-2.2129,0;-1.1263,-1.4261,0;-.4879,-2.2137,0;1.0708,-3.0611,0;1.6939,.1957,0;1.7087,-4.6907,0;-2.7958,-3.4321,0;-1.0396,-3.064,0;.1828,-3.5209,0;-2.8855,-.7462,0;-3.3568,-1.4727,0;2.2227,-1.2935,0;2.5909,-1.8522,0;-.313,.3899,0;.3096,.3926,0;2.5493,-2.7622,0;2.1317,-3.285,0;-1.4097,-.4424,0;-1.0227,.0477,0;.2952,-1.7624,0;-.6398,-1.3109,0;-.2491,-2.653,0;1.3797,.5847,0;2.008,-.1933,0;2.0829,.5098,0;2.1743,-4.5084,0;1.2431,-4.873,0;1.8909,-5.1563,0;.1599,-4.0204,0;
Duplicates	ChEBI6922
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6922.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6922.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6922.sdf