CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI10032 (4611)

Formula C₁₅H₂₂O₃

MW 250.34

InChIKey QGMWDUUHVVLHNP-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 3

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 2.58

logP 2.278

PSA 54.37

MR 70.5968

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.03366

PM7_Total_Energy_ev -3025.04454

PM7_Electronic_Energy_ev -22868.04238

PM7_Dipole_Debye 6.01729

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.873

PM7_LUMO_Energy_ev -0.54

PM7_COSMO_Area_square_ang 258.4

PM7_COSMO_Volue_cubic_ang 319.2

PM7_Electron_Affinity_ev 0.54

PM7_Ionization_Energy_ev 9.873

PM7_Energy_Gap_ev 9.333

PM7_Global_Hardness_ev 4.6665

PM7_Global_Softness_ev 0.21429336762027215

PM7_Chemical_Potential_ev -5.2065

PM7_Electronigativity_ev 5.2065

PM7_Back_Donation_Energy_ev -1.166625

PM7_Electrophilicity_ev 2.9044939729990356

OPENEYE_Name (1~{S},4~{a}~{S},8~{a}~{S})-1-hydroxy-5,5,8~{a}-trimethyl-4~{a},6,7,8-tetrahydro-4~{H}-naphthalene-1,2-dicarbaldehyde

SMILES C1=C(C(C2(CCCC(C2C1)(C)C)C)(C=O)O)C=O

Canonical_SMILES O=CC1=CC[C@@H]2[C@]([C@@]1(O)C=O)(C)CCCC2(C)C

InChI 1/C15H22O3/c1-13(2)7-4-8-14(3)12(13)6-5-11(9-16)15(14,18)10-17/h5,9-10,12,18H,4,6-8H2,1-3H3

InChI_3D 1S/C15H22O3/c1-13(2)7-4-8-14(3)12(13)6-5-11(9-16)15(14,18)10-17/h5,9-10,12,18H,4,6-8H2,1-3H3/t12-,14-,15+/m0/s1

AuxInfo 1/0/N:14,15,13,6,1,5,8,7,3,4,2,9,12,11,10,16,17,18/E:(1,2)/rA:40cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s1;;s6;s6;s5;s2s4;s7s9s10;s8s9;s11;s12;s12;d3;d4;s10;s1;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;s18;/rC:0,1.0057,0;;-.8653,-.5012,0;1.9909,-1.8399,0;.8679,1.5135,0;3.4748,.0022,0;2.6038,-.4989,0;3.4735,1.0079,0;1.7358,1.0057,0;.8679,-.4978,0;1.7371,0,0;2.6012,1.5124,0;.8716,.5009,0;1.9555,2.276,0;3.724,2.8547,0;-1.732,-.0025,0;1.6476,-2.7791,0;.2257,-1.2643,0;-.4337,1.2544,0;-.8646,-1.0012,0;2.4835,-1.7538,0;.5458,1.8959,0;1.19,1.8959,0;3.9672,.0892,0;3.6455,-.4677,0;2.925,-.8821,0;2.2825,-.882,0;3.6445,1.4777,0;3.966,.9214,0;2.1697,.7573,0;.6211,.0682,0;1.1221,.9337,0;.4389,.7514,0;1.5737,1.9531,0;2.3373,2.5988,0;1.6326,2.6578,0;3.3405,3.1755,0;4.1075,2.5339,0;4.0448,3.2382,0;.397,-1.734,0;

Duplicates ChEBI10032

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10032.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10032.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10032.sdf

Formula	C₁₅H₂₂O₃
MW	250.34
InChIKey	QGMWDUUHVVLHNP-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	3
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	2.58
logP	2.278
PSA	54.37
MR	70.5968
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.03366
PM7_Total_Energy_ev	-3025.04454
PM7_Electronic_Energy_ev	-22868.04238
PM7_Dipole_Debye	6.01729
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.873
PM7_LUMO_Energy_ev	-0.54
PM7_COSMO_Area_square_ang	258.4
PM7_COSMO_Volue_cubic_ang	319.2
PM7_Electron_Affinity_ev	0.54
PM7_Ionization_Energy_ev	9.873
PM7_Energy_Gap_ev	9.333
PM7_Global_Hardness_ev	4.6665
PM7_Global_Softness_ev	0.21429336762027215
PM7_Chemical_Potential_ev	-5.2065
PM7_Electronigativity_ev	5.2065
PM7_Back_Donation_Energy_ev	-1.166625
PM7_Electrophilicity_ev	2.9044939729990356
OPENEYE_Name	(1~{S},4~{a}~{S},8~{a}~{S})-1-hydroxy-5,5,8~{a}-trimethyl-4~{a},6,7,8-tetrahydro-4~{H}-naphthalene-1,2-dicarbaldehyde
SMILES	C1=C(C(C2(CCCC(C2C1)(C)C)C)(C=O)O)C=O
Canonical_SMILES	O=CC1=CC[C@@H]2[C@]([C@@]1(O)C=O)(C)CCCC2(C)C
InChI	1/C15H22O3/c1-13(2)7-4-8-14(3)12(13)6-5-11(9-16)15(14,18)10-17/h5,9-10,12,18H,4,6-8H2,1-3H3
InChI_3D	1S/C15H22O3/c1-13(2)7-4-8-14(3)12(13)6-5-11(9-16)15(14,18)10-17/h5,9-10,12,18H,4,6-8H2,1-3H3/t12-,14-,15+/m0/s1
AuxInfo	1/0/N:14,15,13,6,1,5,8,7,3,4,2,9,12,11,10,16,17,18/E:(1,2)/rA:40cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s1;;s6;s6;s5;s2s4;s7s9s10;s8s9;s11;s12;s12;d3;d4;s10;s1;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;s18;/rC:0,1.0057,0;;-.8653,-.5012,0;1.9909,-1.8399,0;.8679,1.5135,0;3.4748,.0022,0;2.6038,-.4989,0;3.4735,1.0079,0;1.7358,1.0057,0;.8679,-.4978,0;1.7371,0,0;2.6012,1.5124,0;.8716,.5009,0;1.9555,2.276,0;3.724,2.8547,0;-1.732,-.0025,0;1.6476,-2.7791,0;.2257,-1.2643,0;-.4337,1.2544,0;-.8646,-1.0012,0;2.4835,-1.7538,0;.5458,1.8959,0;1.19,1.8959,0;3.9672,.0892,0;3.6455,-.4677,0;2.925,-.8821,0;2.2825,-.882,0;3.6445,1.4777,0;3.966,.9214,0;2.1697,.7573,0;.6211,.0682,0;1.1221,.9337,0;.4389,.7514,0;1.5737,1.9531,0;2.3373,2.5988,0;1.6326,2.6578,0;3.3405,3.1755,0;4.1075,2.5339,0;4.0448,3.2382,0;.397,-1.734,0;
Duplicates	ChEBI10032
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10032.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10032.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10032.sdf