CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181531 (97055)

Formula C₁₆H₂₄O₃

MW 264.36

InChIKey PMMWVYKBDULGDG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

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 2.24

logP 2.9948

PSA 46.53

MR 76.0368

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -130.49905

PM7_Total_Energy_ev -3175.3281

PM7_Electronic_Energy_ev -24001.80115

PM7_Dipole_Debye 2.14619

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.671

PM7_LUMO_Energy_ev 0.246

PM7_COSMO_Area_square_ang 294.46

PM7_COSMO_Volue_cubic_ang 347.7

PM7_Electron_Affinity_ev -0.246

PM7_Ionization_Energy_ev 9.671

PM7_Energy_Gap_ev 9.917

PM7_Global_Hardness_ev 4.9585

PM7_Global_Softness_ev 0.20167389331451044

PM7_Chemical_Potential_ev -4.7125

PM7_Electronigativity_ev 4.7125

PM7_Back_Donation_Energy_ev -1.239625

PM7_Electrophilicity_ev 2.2393522486639106

OPENEYE_Name methyl (2~{E})-2-[(4~{a}~{R},8~{a}~{S})-4~{a}-methyl-8-methylene-decalin-2-ylidene]-3-hydroxy-propanoate

SMILES C1(=C)CCCC2(C1CC(=C(C(=O)OC)CO)CC2)C

Canonical_SMILES OC/C(=C1/CC[C@@]2([C@@H](C1)C(=C)CCC2)C)/C(=O)OC

InChI 1/C16H24O3/c1-11-5-4-7-16(2)8-6-12(9-14(11)16)13(10-17)15(18)19-3/h14,17H,1,4-10H2,2-3H3

InChI_3D 1S/C16H24O3/c1-11-5-4-7-16(2)8-6-12(9-14(11)16)13(10-17)15(18)19-3/h14,17H,1,4-10H2,2-3H3/b13-12+/t14-,16+/m0/s1

AuxInfo 1/0/N:3,14,15,9,6,7,11,10,8,16,1,2,4,12,5,13,18,17,19/rA:43cCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;w2;s4;s1;s2;s2;s6;s7;s9;s1s8;s10s11s12;s13;;s4;d5;s16;s5s15;s3;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s18;/rC:2.6038,-.4989,0;;2.6037,-1.4989,0;-.8653,-.5012,0;-.8639,-1.5012,0;3.4748,.0022,0;0,1.0057,0;.8679,-.4978,0;3.4735,1.0079,0;.8679,1.5135,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;2.6037,.5089,0;.0043,-3,0;-1.732,-.0025,0;-1.7292,-2.0025,0;-2.5988,.4963,0;.0028,-2,0;3.0367,-1.749,0;2.1706,-1.7488,0;3.9672,.0892,0;3.6455,-.4677,0;-.4922,.9179,0;-.1728,1.4749,0;1.1888,-.8813,0;.5468,-.8811,0;3.6445,1.4777,0;3.966,.9214,0;.5458,1.8959,0;1.19,1.8959,0;2.2783,1.8942,0;2.922,1.8959,0;1.3044,.2505,0;2.8521,.9428,0;2.3553,.075,0;3.0376,.2605,0;.5043,-2.9993,0;-.4957,-3.0007,0;.005,-3.5,0;-1.9814,-.4358,0;-1.4827,.4309,0;-3.0314,.2457,0;

Duplicates ChEBI181531

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181531.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181531.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181531.sdf

Formula	C₁₆H₂₄O₃
MW	264.36
InChIKey	PMMWVYKBDULGDG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
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	2.24
logP	2.9948
PSA	46.53
MR	76.0368
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-130.49905
PM7_Total_Energy_ev	-3175.3281
PM7_Electronic_Energy_ev	-24001.80115
PM7_Dipole_Debye	2.14619
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.671
PM7_LUMO_Energy_ev	0.246
PM7_COSMO_Area_square_ang	294.46
PM7_COSMO_Volue_cubic_ang	347.7
PM7_Electron_Affinity_ev	-0.246
PM7_Ionization_Energy_ev	9.671
PM7_Energy_Gap_ev	9.917
PM7_Global_Hardness_ev	4.9585
PM7_Global_Softness_ev	0.20167389331451044
PM7_Chemical_Potential_ev	-4.7125
PM7_Electronigativity_ev	4.7125
PM7_Back_Donation_Energy_ev	-1.239625
PM7_Electrophilicity_ev	2.2393522486639106
OPENEYE_Name	methyl (2~{E})-2-[(4~{a}~{R},8~{a}~{S})-4~{a}-methyl-8-methylene-decalin-2-ylidene]-3-hydroxy-propanoate
SMILES	C1(=C)CCCC2(C1CC(=C(C(=O)OC)CO)CC2)C
Canonical_SMILES	OC/C(=C1/CC[C@@]2([C@@H](C1)C(=C)CCC2)C)/C(=O)OC
InChI	1/C16H24O3/c1-11-5-4-7-16(2)8-6-12(9-14(11)16)13(10-17)15(18)19-3/h14,17H,1,4-10H2,2-3H3
InChI_3D	1S/C16H24O3/c1-11-5-4-7-16(2)8-6-12(9-14(11)16)13(10-17)15(18)19-3/h14,17H,1,4-10H2,2-3H3/b13-12+/t14-,16+/m0/s1
AuxInfo	1/0/N:3,14,15,9,6,7,11,10,8,16,1,2,4,12,5,13,18,17,19/rA:43cCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;w2;s4;s1;s2;s2;s6;s7;s9;s1s8;s10s11s12;s13;;s4;d5;s16;s5s15;s3;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s18;/rC:2.6038,-.4989,0;;2.6037,-1.4989,0;-.8653,-.5012,0;-.8639,-1.5012,0;3.4748,.0022,0;0,1.0057,0;.8679,-.4978,0;3.4735,1.0079,0;.8679,1.5135,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;2.6037,.5089,0;.0043,-3,0;-1.732,-.0025,0;-1.7292,-2.0025,0;-2.5988,.4963,0;.0028,-2,0;3.0367,-1.749,0;2.1706,-1.7488,0;3.9672,.0892,0;3.6455,-.4677,0;-.4922,.9179,0;-.1728,1.4749,0;1.1888,-.8813,0;.5468,-.8811,0;3.6445,1.4777,0;3.966,.9214,0;.5458,1.8959,0;1.19,1.8959,0;2.2783,1.8942,0;2.922,1.8959,0;1.3044,.2505,0;2.8521,.9428,0;2.3553,.075,0;3.0376,.2605,0;.5043,-2.9993,0;-.4957,-3.0007,0;.005,-3.5,0;-1.9814,-.4358,0;-1.4827,.4309,0;-3.0314,.2457,0;
Duplicates	ChEBI181531
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181531.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181531.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181531.sdf