CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182363 (97515)

Formula C₁₅H₂₂O₃

MW 250.34

InChIKey WQMBCGHXXVLQTE-WYUMXYHSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.83

logP 2.9048

PSA 57.53

MR 71.7546

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -134.75804

PM7_Total_Energy_ev -3025.77555

PM7_Electronic_Energy_ev -22434.15026

PM7_Dipole_Debye 1.42856

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.549

PM7_LUMO_Energy_ev -0.457

PM7_COSMO_Area_square_ang 269.16

PM7_COSMO_Volue_cubic_ang 322.74

PM7_Electron_Affinity_ev 0.457

PM7_Ionization_Energy_ev 9.549

PM7_Energy_Gap_ev 9.092

PM7_Global_Hardness_ev 4.546

PM7_Global_Softness_ev 0.21997360316761988

PM7_Chemical_Potential_ev -5.003

PM7_Electronigativity_ev 5.003

PM7_Back_Donation_Energy_ev -1.1365

PM7_Electrophilicity_ev 2.752970633523977

OPENEYE_Name 2-[(2~{S},4~{a}~{R},8~{a}~{S})-2-hydroxy-4~{a}-methyl-8-methylene-decalin-2-yl]prop-2-enoic acid

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

Canonical_SMILES C=C1CCC[C@]2([C@H]1C[C@@](O)(CC2)C(=C)C(=O)O)C

InChI 1/C15H22O3/c1-10-5-4-6-14(3)7-8-15(18,9-12(10)14)11(2)13(16)17/h12,18H,1-2,4-9H2,3H3,(H,16,17)/f/h16H

InChI_3D 1S/C15H22O3/c1-10-5-4-6-14(3)7-8-15(18,9-12(10)14)11(2)13(16)17/h12,18H,1-2,4-9H2,3H3,(H,16,17)/t12-,14+,15-/m0/s1

AuxInfo 1/1/N:2,3,15,7,6,9,10,8,11,1,4,12,5,14,13,16,17,18/E:(16,17)/F:2,3,15,7,6,9,10,8,11,1,4,12,5,14,13,17,16,18/rA:40cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s4;s1;s6;;s7;s8;;s1s11;s4s8s11;s9s10s12;s14;d5;s5;s13;s2;s2;s3;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s15;s15;s15;s17;s18;/rC:.8679,-1.5035,0;.8676,-2.5035,0;5.5398,.2408,0;5.1981,-.699,0;5.8412,-1.4648,0;0,-1.0057,0;;3.4735,.0022,0;.8679,.5078,0;2.6012,.5067,0;2.6038,-1.5046,0;1.7371,-1.0057,0;3.4748,-1.0035,0;1.7358,0,0;2.6037,-.4968,0;5.4995,-2.4046,0;6.8259,-1.2908,0;4.0724,-2.6483,0;1.3005,-2.7536,0;.4345,-2.7534,0;5.2183,.6237,0;6.0322,.3278,0;-.1701,-1.4759,0;-.4925,-.9193,0;-.4922,-.0878,0;-.1728,.4692,0;3.6445,.472,0;3.966,-.0843,0;.5458,.8902,0;1.19,.8902,0;2.2783,.8885,0;2.922,.8902,0;2.925,-1.8878,0;2.2825,-1.8877,0;1.3044,-.7552,0;2.8521,-.0629,0;2.3553,-.9307,0;3.0376,-.7452,0;7.1474,-1.6737,0;3.7508,-3.0311,0;

Duplicates ChEBI182363

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182363.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182363.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182363.sdf

Formula	C₁₅H₂₂O₃
MW	250.34
InChIKey	WQMBCGHXXVLQTE-WYUMXYHSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.83
logP	2.9048
PSA	57.53
MR	71.7546
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-134.75804
PM7_Total_Energy_ev	-3025.77555
PM7_Electronic_Energy_ev	-22434.15026
PM7_Dipole_Debye	1.42856
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.549
PM7_LUMO_Energy_ev	-0.457
PM7_COSMO_Area_square_ang	269.16
PM7_COSMO_Volue_cubic_ang	322.74
PM7_Electron_Affinity_ev	0.457
PM7_Ionization_Energy_ev	9.549
PM7_Energy_Gap_ev	9.092
PM7_Global_Hardness_ev	4.546
PM7_Global_Softness_ev	0.21997360316761988
PM7_Chemical_Potential_ev	-5.003
PM7_Electronigativity_ev	5.003
PM7_Back_Donation_Energy_ev	-1.1365
PM7_Electrophilicity_ev	2.752970633523977
OPENEYE_Name	2-[(2~{S},4~{a}~{R},8~{a}~{S})-2-hydroxy-4~{a}-methyl-8-methylene-decalin-2-yl]prop-2-enoic acid
SMILES	C1(=C)CCCC2(C1CC(CC2)(C(=C)C(=O)O)O)C
Canonical_SMILES	C=C1CCC[C@]2([C@H]1C[C@@](O)(CC2)C(=C)C(=O)O)C
InChI	1/C15H22O3/c1-10-5-4-6-14(3)7-8-15(18,9-12(10)14)11(2)13(16)17/h12,18H,1-2,4-9H2,3H3,(H,16,17)/f/h16H
InChI_3D	1S/C15H22O3/c1-10-5-4-6-14(3)7-8-15(18,9-12(10)14)11(2)13(16)17/h12,18H,1-2,4-9H2,3H3,(H,16,17)/t12-,14+,15-/m0/s1
AuxInfo	1/1/N:2,3,15,7,6,9,10,8,11,1,4,12,5,14,13,16,17,18/E:(16,17)/F:2,3,15,7,6,9,10,8,11,1,4,12,5,14,13,17,16,18/rA:40cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s4;s1;s6;;s7;s8;;s1s11;s4s8s11;s9s10s12;s14;d5;s5;s13;s2;s2;s3;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s15;s15;s15;s17;s18;/rC:.8679,-1.5035,0;.8676,-2.5035,0;5.5398,.2408,0;5.1981,-.699,0;5.8412,-1.4648,0;0,-1.0057,0;;3.4735,.0022,0;.8679,.5078,0;2.6012,.5067,0;2.6038,-1.5046,0;1.7371,-1.0057,0;3.4748,-1.0035,0;1.7358,0,0;2.6037,-.4968,0;5.4995,-2.4046,0;6.8259,-1.2908,0;4.0724,-2.6483,0;1.3005,-2.7536,0;.4345,-2.7534,0;5.2183,.6237,0;6.0322,.3278,0;-.1701,-1.4759,0;-.4925,-.9193,0;-.4922,-.0878,0;-.1728,.4692,0;3.6445,.472,0;3.966,-.0843,0;.5458,.8902,0;1.19,.8902,0;2.2783,.8885,0;2.922,.8902,0;2.925,-1.8878,0;2.2825,-1.8877,0;1.3044,-.7552,0;2.8521,-.0629,0;2.3553,-.9307,0;3.0376,-.7452,0;7.1474,-1.6737,0;3.7508,-3.0311,0;
Duplicates	ChEBI182363
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182363.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182363.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182363.sdf