CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8236 (3684)

Formula C₁₅H₂₂O₃

MW 250.34

InChIKey XXMVNOYKYOCDTD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.07

logP 1.9898

PSA 54.37

MR 70.8188

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -122.24362

PM7_Total_Energy_ev -3025.25139

PM7_Electronic_Energy_ev -22170.4194

PM7_Dipole_Debye 5.30944

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.791

PM7_LUMO_Energy_ev -0.426

PM7_COSMO_Area_square_ang 274.86

PM7_COSMO_Volue_cubic_ang 326.95

PM7_Electron_Affinity_ev 0.426

PM7_Ionization_Energy_ev 9.791

PM7_Energy_Gap_ev 9.365

PM7_Global_Hardness_ev 4.6825

PM7_Global_Softness_ev 0.21356113187399894

PM7_Chemical_Potential_ev -5.1085

PM7_Electronigativity_ev 5.1085

PM7_Back_Donation_Energy_ev -1.170625

PM7_Electrophilicity_ev 2.786628109983983

OPENEYE_Name (3~{a}~{R},4~{S},5~{S},8~{R},8~{a}~{R})-4-hydroxy-2,2,8-trimethyl-3,3~{a},4,5,8,8~{a}-hexahydro-1~{H}-azulene-5,6-dicarbaldehyde

SMILES C1=C(C(C(C2CC(CC2C1C)(C)C)O)C=O)C=O

Canonical_SMILES O=CC1=C[C@H](C)[C@@H]2[C@H]([C@@H]([C@H]1C=O)O)CC(C2)(C)C

InChI 1/C15H22O3/c1-9-4-10(7-16)13(8-17)14(18)12-6-15(2,3)5-11(9)12/h4,7-9,11-14,18H,5-6H2,1-3H3

InChI_3D 1S/C15H22O3/c1-9-4-10(7-16)13(8-17)14(18)12-6-15(2,3)5-11(9)12/h4,7-9,11-14,18H,5-6H2,1-3H3/t9-,11+,12+,13-,14-/m0/s1

AuxInfo 1/0/N:13,14,15,1,5,6,3,4,7,2,9,10,8,11,12,16,17,18/E:(2,3)/rA:40cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;;s1;s2s4;s5s7;s6s9;s8s10;s5s6;s7;s12;s12;d3;d4;s11;s1;s3;s4;s5;s5;s6;s6;s7;s8;s9;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s18;/rC:.434,-.9043,0;;-1.75,-.0033,0;-.544,1.1269,0;3.15,-.8066,0;3.1582,.8139,0;1.4131,-1.1217,0;.4318,.9084,0;2.1989,-.4923,0;2.2003,.5077,0;1.4123,1.1345,0;3.7428,.0008,0;.6611,-2.7019,0;5.0491,1.1653,0;5.0374,-1.1767,0;-2.2516,.8618,0;-.8427,2.0812,0;.65,2.7097,0;.1231,-1.2959,0;-1.9992,-.4367,0;-.8826,.759,0;3.5818,-1.0588,0;2.9443,-1.2623,0;2.957,1.2717,0;3.5924,1.0618,0;1.8051,-1.4321,0;.4302,1.4084,0;1.7483,-.2755,0;2.6039,.2126,0;1.8027,1.4469,0;1.1126,-2.9168,0;.2096,-2.4871,0;.4463,-3.1534,0;5.3818,.7921,0;4.7164,1.5385,0;5.4224,1.498,0;5.3739,-.8068,0;4.701,-1.5466,0;5.4073,-1.5131,0;.9309,3.1234,0;

Duplicates ChEBI8236

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8236.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8236.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8236.sdf

Formula	C₁₅H₂₂O₃
MW	250.34
InChIKey	XXMVNOYKYOCDTD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.07
logP	1.9898
PSA	54.37
MR	70.8188
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-122.24362
PM7_Total_Energy_ev	-3025.25139
PM7_Electronic_Energy_ev	-22170.4194
PM7_Dipole_Debye	5.30944
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.791
PM7_LUMO_Energy_ev	-0.426
PM7_COSMO_Area_square_ang	274.86
PM7_COSMO_Volue_cubic_ang	326.95
PM7_Electron_Affinity_ev	0.426
PM7_Ionization_Energy_ev	9.791
PM7_Energy_Gap_ev	9.365
PM7_Global_Hardness_ev	4.6825
PM7_Global_Softness_ev	0.21356113187399894
PM7_Chemical_Potential_ev	-5.1085
PM7_Electronigativity_ev	5.1085
PM7_Back_Donation_Energy_ev	-1.170625
PM7_Electrophilicity_ev	2.786628109983983
OPENEYE_Name	(3~{a}~{R},4~{S},5~{S},8~{R},8~{a}~{R})-4-hydroxy-2,2,8-trimethyl-3,3~{a},4,5,8,8~{a}-hexahydro-1~{H}-azulene-5,6-dicarbaldehyde
SMILES	C1=C(C(C(C2CC(CC2C1C)(C)C)O)C=O)C=O
Canonical_SMILES	O=CC1=C[C@H](C)[C@@H]2[C@H]([C@@H]([C@H]1C=O)O)CC(C2)(C)C
InChI	1/C15H22O3/c1-9-4-10(7-16)13(8-17)14(18)12-6-15(2,3)5-11(9)12/h4,7-9,11-14,18H,5-6H2,1-3H3
InChI_3D	1S/C15H22O3/c1-9-4-10(7-16)13(8-17)14(18)12-6-15(2,3)5-11(9)12/h4,7-9,11-14,18H,5-6H2,1-3H3/t9-,11+,12+,13-,14-/m0/s1
AuxInfo	1/0/N:13,14,15,1,5,6,3,4,7,2,9,10,8,11,12,16,17,18/E:(2,3)/rA:40cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;;s1;s2s4;s5s7;s6s9;s8s10;s5s6;s7;s12;s12;d3;d4;s11;s1;s3;s4;s5;s5;s6;s6;s7;s8;s9;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s18;/rC:.434,-.9043,0;;-1.75,-.0033,0;-.544,1.1269,0;3.15,-.8066,0;3.1582,.8139,0;1.4131,-1.1217,0;.4318,.9084,0;2.1989,-.4923,0;2.2003,.5077,0;1.4123,1.1345,0;3.7428,.0008,0;.6611,-2.7019,0;5.0491,1.1653,0;5.0374,-1.1767,0;-2.2516,.8618,0;-.8427,2.0812,0;.65,2.7097,0;.1231,-1.2959,0;-1.9992,-.4367,0;-.8826,.759,0;3.5818,-1.0588,0;2.9443,-1.2623,0;2.957,1.2717,0;3.5924,1.0618,0;1.8051,-1.4321,0;.4302,1.4084,0;1.7483,-.2755,0;2.6039,.2126,0;1.8027,1.4469,0;1.1126,-2.9168,0;.2096,-2.4871,0;.4463,-3.1534,0;5.3818,.7921,0;4.7164,1.5385,0;5.4224,1.498,0;5.3739,-.8068,0;4.701,-1.5466,0;5.4073,-1.5131,0;.9309,3.1234,0;
Duplicates	ChEBI8236
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8236.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8236.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8236.sdf