CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188535 (102840)

Formula C₁₅H₂₄O₃

MW 252.35

InChIKey FCUGGFFHQXNXJN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 3

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.28

logP 1.7833

PSA 60.69

MR 72.3444

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -114.29424

PM7_Total_Energy_ev -3051.52103

PM7_Electronic_Energy_ev -23213.47465

PM7_Dipole_Debye 1.41692

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.297

PM7_LUMO_Energy_ev 0.644

PM7_COSMO_Area_square_ang 273.45

PM7_COSMO_Volue_cubic_ang 333.07

PM7_Electron_Affinity_ev -0.644

PM7_Ionization_Energy_ev 9.297

PM7_Energy_Gap_ev 9.941

PM7_Global_Hardness_ev 4.9705

PM7_Global_Softness_ev 0.20118700331958556

PM7_Chemical_Potential_ev -4.3265

PM7_Electronigativity_ev 4.3265

PM7_Back_Donation_Energy_ev -1.242625

PM7_Electrophilicity_ev 1.8829697465043758

OPENEYE_Name (1~{S},4~{S},5~{Z},7~{E},9~{R})-8-(hydroxymethyl)-4,11,11-trimethyl-bicyclo[7.2.0]undeca-5,7-diene-1,4-diol

SMILES C1=CC(CCC2(C(C(=C1)CO)CC2(C)C)O)(C)O

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

InChI 1/C15H24O3/c1-13(2)9-12-11(10-16)5-4-6-14(3,17)7-8-15(12,13)18/h4-6,12,16-18H,7-10H2,1-3H3

InChI_3D 1S/C15H24O3/c1-13(2)9-12-11(10-16)5-4-6-14(3,17)7-8-15(12,13)18/h4-6,12,16-18H,7-10H2,1-3H3/b6-4-,11-5-/t12-,14-,15+/m1/s1

AuxInfo 1/0/N:13,14,12,1,2,3,5,6,7,15,4,8,11,9,10,18,16,17/E:(1,2)/rA:42cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;s5;;s4s7;s3s5;s6s8;s7s10;s9;s11;s11;s4;s9;s10;s15;s1;s2;s3;s5;s5;s6;s6;s7;s7;s8;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s17;s18;/rC:;-.766,.6428,0;1,0,0;-.9397,1.6276,0;1.9397,1.6276,0;1.4397,2.4936,0;-.7817,3.4333,0;-.4397,2.4936,0;1.766,.6428,0;.5,2.8356,0;.158,3.7753,0;3.5042,.846,0;-.4406,5.4198,0;1.8024,4.3739,0;-2.6631,1.9315,0;2.4592,-.9641,0;.5,1.8356,0;-3.6479,2.1051,0;-.171,-.4698,0;-1.1991,.3928,0;1.171,-.4698,0;2.2828,1.9913,0;2.3865,1.4032,0;1.4688,2.9928,0;1.9262,2.6089,0;-1.2516,3.2623,0;-.9527,3.9032,0;-.9378,2.5372,0;3.4462,1.3426,0;3.5623,.3493,0;4.0008,.904,0;-.9104,5.2488,0;.0293,5.5908,0;-.6116,5.8896,0;1.6314,4.8437,0;1.9735,3.904,0;2.2723,4.5449,0;-2.7499,1.4391,0;-2.5763,2.4239,0;2.1606,-1.3652,0;.933,1.5856,0;-3.9693,1.7221,0;

Duplicates ChEBI188535;ChEBI190345_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188535.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188535.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188535.sdf

Formula	C₁₅H₂₄O₃
MW	252.35
InChIKey	FCUGGFFHQXNXJN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	3
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.28
logP	1.7833
PSA	60.69
MR	72.3444
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-114.29424
PM7_Total_Energy_ev	-3051.52103
PM7_Electronic_Energy_ev	-23213.47465
PM7_Dipole_Debye	1.41692
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.297
PM7_LUMO_Energy_ev	0.644
PM7_COSMO_Area_square_ang	273.45
PM7_COSMO_Volue_cubic_ang	333.07
PM7_Electron_Affinity_ev	-0.644
PM7_Ionization_Energy_ev	9.297
PM7_Energy_Gap_ev	9.941
PM7_Global_Hardness_ev	4.9705
PM7_Global_Softness_ev	0.20118700331958556
PM7_Chemical_Potential_ev	-4.3265
PM7_Electronigativity_ev	4.3265
PM7_Back_Donation_Energy_ev	-1.242625
PM7_Electrophilicity_ev	1.8829697465043758
OPENEYE_Name	(1~{S},4~{S},5~{Z},7~{E},9~{R})-8-(hydroxymethyl)-4,11,11-trimethyl-bicyclo[7.2.0]undeca-5,7-diene-1,4-diol
SMILES	C1=CC(CCC2(C(C(=C1)CO)CC2(C)C)O)(C)O
Canonical_SMILES	OC/C/1=C/C=C[C@@](CC[C@@]2([C@@H]1CC2(C)C)O)(C)O
InChI	1/C15H24O3/c1-13(2)9-12-11(10-16)5-4-6-14(3,17)7-8-15(12,13)18/h4-6,12,16-18H,7-10H2,1-3H3
InChI_3D	1S/C15H24O3/c1-13(2)9-12-11(10-16)5-4-6-14(3,17)7-8-15(12,13)18/h4-6,12,16-18H,7-10H2,1-3H3/b6-4-,11-5-/t12-,14-,15+/m1/s1
AuxInfo	1/0/N:13,14,12,1,2,3,5,6,7,15,4,8,11,9,10,18,16,17/E:(1,2)/rA:42cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;s5;;s4s7;s3s5;s6s8;s7s10;s9;s11;s11;s4;s9;s10;s15;s1;s2;s3;s5;s5;s6;s6;s7;s7;s8;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s17;s18;/rC:;-.766,.6428,0;1,0,0;-.9397,1.6276,0;1.9397,1.6276,0;1.4397,2.4936,0;-.7817,3.4333,0;-.4397,2.4936,0;1.766,.6428,0;.5,2.8356,0;.158,3.7753,0;3.5042,.846,0;-.4406,5.4198,0;1.8024,4.3739,0;-2.6631,1.9315,0;2.4592,-.9641,0;.5,1.8356,0;-3.6479,2.1051,0;-.171,-.4698,0;-1.1991,.3928,0;1.171,-.4698,0;2.2828,1.9913,0;2.3865,1.4032,0;1.4688,2.9928,0;1.9262,2.6089,0;-1.2516,3.2623,0;-.9527,3.9032,0;-.9378,2.5372,0;3.4462,1.3426,0;3.5623,.3493,0;4.0008,.904,0;-.9104,5.2488,0;.0293,5.5908,0;-.6116,5.8896,0;1.6314,4.8437,0;1.9735,3.904,0;2.2723,4.5449,0;-2.7499,1.4391,0;-2.5763,2.4239,0;2.1606,-1.3652,0;.933,1.5856,0;-3.9693,1.7221,0;
Duplicates	ChEBI188535;ChEBI190345_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188535.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188535.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188535.sdf