CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181557_s0 (97070)

Formula C₁₅H₂₂O₃

MW 250.34

InChIKey LUADJIBUFOIMNV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.48

logP 1.6813

PSA 57.53

MR 69.4446

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -126.86661

PM7_Total_Energy_ev -3025.41414

PM7_Electronic_Energy_ev -23143.44363

PM7_Dipole_Debye 3.3747

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.61

PM7_LUMO_Energy_ev 0.528

PM7_COSMO_Area_square_ang 259.65

PM7_COSMO_Volue_cubic_ang 317.28

PM7_Electron_Affinity_ev -0.528

PM7_Ionization_Energy_ev 9.61

PM7_Energy_Gap_ev 10.138

PM7_Global_Hardness_ev 5.069

PM7_Global_Softness_ev 0.19727756954034326

PM7_Chemical_Potential_ev -4.541

PM7_Electronigativity_ev 4.541

PM7_Back_Donation_Energy_ev -1.26725

PM7_Electrophilicity_ev 2.0339989149733677

OPENEYE_Name (1~{R},5~{S},6~{R},8~{R},11~{S})-8-hydroxy-11-(hydroxymethyl)-1,5,11-trimethyl-tricyclo[6.2.1.0^{2,6}]undec-2-en-9-one

SMILES C1=C2C(CC3(C(=O)CC2(C3(C)CO)C)O)C(C1)C

Canonical_SMILES OC[C@@]1(C)[C@]2(O)C[C@H]3C(=CC[C@@H]3C)[C@@]1(C)CC2=O

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

InChI_3D 1S/C15H22O3/c1-9-4-5-11-10(9)6-15(18)12(17)7-13(11,2)14(15,3)8-16/h5,9-10,16,18H,4,6-8H2,1-3H3/t9-,10+,13+,14+,15-/m0/s1

AuxInfo 1/0/N:12,13,14,4,1,6,5,15,8,7,2,3,9,11,10,18,16,17/rA:40cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3;;s2s6;s4s7;s2s5;s3s6;s9s10;s8;s9;s11;s11;d3;s10;s15;s1;s4;s4;s5;s5;s6;s6;s7;s8;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s17;s18;/rC:-.9137,-.41,0;-1.586,.3323,0;-3.5344,1.7069,0;;-3.5394,.7023,0;-1.586,2.0682,0;-1.0879,1.2011,0;-.1078,.9957,0;-2.5961,.3323,0;-2.5906,2.0682,0;-1.9909,1.1408,0;1.6422,1.001,0;-2.9213,-1.3872,0;-.6435,2.2576,0;-1.2665,.4514,0;-4.3569,2.2757,0;-2.7724,3.0515,0;-1.9559,-.273,0;-1.0162,-.8994,0;.4888,.1054,0;.1559,-.4751,0;-3.6635,.2179,0;-4.0353,.7661,0;-1.6725,2.5607,0;-1.1159,2.2385,0;-.7941,1.6057,0;-.057,1.4931,0;1.6437,.501,0;1.6407,1.501,0;2.1422,1.0025,0;-2.43,-1.4801,0;-3.0142,-1.8785,0;-3.4126,-1.2943,0;-.3245,1.8726,0;-.9626,2.6425,0;-.2586,2.5766,0;-.9043,.1067,0;-.9218,.8136,0;-3.2436,3.2187,0;-1.8146,-.7526,0;

Duplicates ChEBI181557_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181557_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181557_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181557_s0.sdf

Formula	C₁₅H₂₂O₃
MW	250.34
InChIKey	LUADJIBUFOIMNV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.48
logP	1.6813
PSA	57.53
MR	69.4446
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-126.86661
PM7_Total_Energy_ev	-3025.41414
PM7_Electronic_Energy_ev	-23143.44363
PM7_Dipole_Debye	3.3747
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.61
PM7_LUMO_Energy_ev	0.528
PM7_COSMO_Area_square_ang	259.65
PM7_COSMO_Volue_cubic_ang	317.28
PM7_Electron_Affinity_ev	-0.528
PM7_Ionization_Energy_ev	9.61
PM7_Energy_Gap_ev	10.138
PM7_Global_Hardness_ev	5.069
PM7_Global_Softness_ev	0.19727756954034326
PM7_Chemical_Potential_ev	-4.541
PM7_Electronigativity_ev	4.541
PM7_Back_Donation_Energy_ev	-1.26725
PM7_Electrophilicity_ev	2.0339989149733677
OPENEYE_Name	(1~{R},5~{S},6~{R},8~{R},11~{S})-8-hydroxy-11-(hydroxymethyl)-1,5,11-trimethyl-tricyclo[6.2.1.0^{2,6}]undec-2-en-9-one
SMILES	C1=C2C(CC3(C(=O)CC2(C3(C)CO)C)O)C(C1)C
Canonical_SMILES	OC[C@@]1(C)[C@]2(O)C[C@H]3C(=CC[C@@H]3C)[C@@]1(C)CC2=O
InChI	1/C15H22O3/c1-9-4-5-11-10(9)6-15(18)12(17)7-13(11,2)14(15,3)8-16/h5,9-10,16,18H,4,6-8H2,1-3H3
InChI_3D	1S/C15H22O3/c1-9-4-5-11-10(9)6-15(18)12(17)7-13(11,2)14(15,3)8-16/h5,9-10,16,18H,4,6-8H2,1-3H3/t9-,10+,13+,14+,15-/m0/s1
AuxInfo	1/0/N:12,13,14,4,1,6,5,15,8,7,2,3,9,11,10,18,16,17/rA:40cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3;;s2s6;s4s7;s2s5;s3s6;s9s10;s8;s9;s11;s11;d3;s10;s15;s1;s4;s4;s5;s5;s6;s6;s7;s8;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s17;s18;/rC:-.9137,-.41,0;-1.586,.3323,0;-3.5344,1.7069,0;;-3.5394,.7023,0;-1.586,2.0682,0;-1.0879,1.2011,0;-.1078,.9957,0;-2.5961,.3323,0;-2.5906,2.0682,0;-1.9909,1.1408,0;1.6422,1.001,0;-2.9213,-1.3872,0;-.6435,2.2576,0;-1.2665,.4514,0;-4.3569,2.2757,0;-2.7724,3.0515,0;-1.9559,-.273,0;-1.0162,-.8994,0;.4888,.1054,0;.1559,-.4751,0;-3.6635,.2179,0;-4.0353,.7661,0;-1.6725,2.5607,0;-1.1159,2.2385,0;-.7941,1.6057,0;-.057,1.4931,0;1.6437,.501,0;1.6407,1.501,0;2.1422,1.0025,0;-2.43,-1.4801,0;-3.0142,-1.8785,0;-3.4126,-1.2943,0;-.3245,1.8726,0;-.9626,2.6425,0;-.2586,2.5766,0;-.9043,.1067,0;-.9218,.8136,0;-3.2436,3.2187,0;-1.8146,-.7526,0;
Duplicates	ChEBI181557_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181557_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181557_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181557_s0.sdf