CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181357 (96935)

Formula C₁₅H₂₂O₄

MW 266.34

InChIKey QHMVDJGMBDTIEY-GPQMBLKYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.65

logP 2.1637

PSA 74.6

MR 72.1306

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -182.19395

PM7_Total_Energy_ev -3321.31379

PM7_Electronic_Energy_ev -24922.20221

PM7_Dipole_Debye 4.35139

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.603

PM7_LUMO_Energy_ev -0.464

PM7_COSMO_Area_square_ang 273.54

PM7_COSMO_Volue_cubic_ang 332.16

PM7_Electron_Affinity_ev 0.464

PM7_Ionization_Energy_ev 9.603

PM7_Energy_Gap_ev 9.139

PM7_Global_Hardness_ev 4.5695

PM7_Global_Softness_ev 0.218842324105482

PM7_Chemical_Potential_ev -5.0335

PM7_Electronigativity_ev 5.0335

PM7_Back_Donation_Energy_ev -1.142375

PM7_Electrophilicity_ev 2.772307938505307

OPENEYE_Name 2-[(3~{S},3~{a}~{R},5~{R},7~{a}~{S})-3~{a}-acetyl-3-hydroxy-7~{a}-methyl-2,3,4,5,6,7-hexahydro-1~{H}-inden-5-yl]prop-2-enoic acid

SMILES C=C(C(=O)O)C1CCC2(CCC(C2(C1)C(=O)C)O)C

Canonical_SMILES C=C([C@@H]1CC[C@@]2([C@@](C1)(C(=O)C)[C@@H](O)CC2)C)C(=O)O

InChI 1/C15H22O4/c1-9(13(18)19)11-4-6-14(3)7-5-12(17)15(14,8-11)10(2)16/h11-12,17H,1,4-8H2,2-3H3,(H,18,19)/f/h18H

InChI_3D 1S/C15H22O4/c1-9(13(18)19)11-4-6-14(3)7-5-12(17)15(14,8-11)10(2)16/h11-12,17H,1,4-8H2,2-3H3,(H,18,19)/t11-,12+,14+,15+/m1/s1

AuxInfo 1/1/N:1,14,15,5,6,7,8,9,2,4,10,11,3,13,12,17,19,16,18/E:(18,19)/F:1,14,15,5,6,7,8,9,2,4,10,11,3,13,12,17,19,18,16/rA:41cCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;;s5;s6;;s2s5s9;s6;s4s9s11;s7s8s12;s4;s13;d3;d4;s3;s11;s1;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s14;s14;s14;s15;s15;s15;s18;s19;/rC:-2.0666,.2358,0;-1.7237,-.7035,0;-2.3658,-1.4702,0;1.9154,-2.7479,0;;3.2858,-.5036,0;.868,.5079,0;2.6938,.311,0;.868,-1.5037,0;0,-1.0058,0;2.6938,-1.3184,0;1.736,-1.0071,0;1.736,0,0;2.8282,-3.1564,0;1.9242,1.7399,0;-2.0229,-2.4095,0;1.1052,-3.334,0;-3.3507,-1.2974,0;4.2093,-2.1935,0;-1.7456,.6192,0;-2.5591,.3222,0;-.4922,-.0878,0;-.1728,.4692,0;3.6573,-.169,0;3.6574,-.8382,0;.5459,.8903,0;1.1901,.8903,0;2.4905,.7678,0;3.1268,.561,0;1.1887,-1.8873,0;.5468,-1.8869,0;-.1701,-1.476,0;2.4904,-1.7752,0;3.0324,-2.7001,0;3.2845,-3.3607,0;2.6239,-3.6128,0;1.4271,1.7936,0;2.4213,1.6861,0;1.9779,2.237,0;-3.6718,-1.6808,0;4.6423,-1.9435,0;

Duplicates ChEBI181357

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181357.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181357.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181357.sdf

Formula	C₁₅H₂₂O₄
MW	266.34
InChIKey	QHMVDJGMBDTIEY-GPQMBLKYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.65
logP	2.1637
PSA	74.6
MR	72.1306
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-182.19395
PM7_Total_Energy_ev	-3321.31379
PM7_Electronic_Energy_ev	-24922.20221
PM7_Dipole_Debye	4.35139
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.603
PM7_LUMO_Energy_ev	-0.464
PM7_COSMO_Area_square_ang	273.54
PM7_COSMO_Volue_cubic_ang	332.16
PM7_Electron_Affinity_ev	0.464
PM7_Ionization_Energy_ev	9.603
PM7_Energy_Gap_ev	9.139
PM7_Global_Hardness_ev	4.5695
PM7_Global_Softness_ev	0.218842324105482
PM7_Chemical_Potential_ev	-5.0335
PM7_Electronigativity_ev	5.0335
PM7_Back_Donation_Energy_ev	-1.142375
PM7_Electrophilicity_ev	2.772307938505307
OPENEYE_Name	2-[(3~{S},3~{a}~{R},5~{R},7~{a}~{S})-3~{a}-acetyl-3-hydroxy-7~{a}-methyl-2,3,4,5,6,7-hexahydro-1~{H}-inden-5-yl]prop-2-enoic acid
SMILES	C=C(C(=O)O)C1CCC2(CCC(C2(C1)C(=O)C)O)C
Canonical_SMILES	C=C([C@@H]1CC[C@@]2([C@@](C1)(C(=O)C)[C@@H](O)CC2)C)C(=O)O
InChI	1/C15H22O4/c1-9(13(18)19)11-4-6-14(3)7-5-12(17)15(14,8-11)10(2)16/h11-12,17H,1,4-8H2,2-3H3,(H,18,19)/f/h18H
InChI_3D	1S/C15H22O4/c1-9(13(18)19)11-4-6-14(3)7-5-12(17)15(14,8-11)10(2)16/h11-12,17H,1,4-8H2,2-3H3,(H,18,19)/t11-,12+,14+,15+/m1/s1
AuxInfo	1/1/N:1,14,15,5,6,7,8,9,2,4,10,11,3,13,12,17,19,16,18/E:(18,19)/F:1,14,15,5,6,7,8,9,2,4,10,11,3,13,12,17,19,18,16/rA:41cCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;;s5;s6;;s2s5s9;s6;s4s9s11;s7s8s12;s4;s13;d3;d4;s3;s11;s1;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s14;s14;s14;s15;s15;s15;s18;s19;/rC:-2.0666,.2358,0;-1.7237,-.7035,0;-2.3658,-1.4702,0;1.9154,-2.7479,0;;3.2858,-.5036,0;.868,.5079,0;2.6938,.311,0;.868,-1.5037,0;0,-1.0058,0;2.6938,-1.3184,0;1.736,-1.0071,0;1.736,0,0;2.8282,-3.1564,0;1.9242,1.7399,0;-2.0229,-2.4095,0;1.1052,-3.334,0;-3.3507,-1.2974,0;4.2093,-2.1935,0;-1.7456,.6192,0;-2.5591,.3222,0;-.4922,-.0878,0;-.1728,.4692,0;3.6573,-.169,0;3.6574,-.8382,0;.5459,.8903,0;1.1901,.8903,0;2.4905,.7678,0;3.1268,.561,0;1.1887,-1.8873,0;.5468,-1.8869,0;-.1701,-1.476,0;2.4904,-1.7752,0;3.0324,-2.7001,0;3.2845,-3.3607,0;2.6239,-3.6128,0;1.4271,1.7936,0;2.4213,1.6861,0;1.9779,2.237,0;-3.6718,-1.6808,0;4.6423,-1.9435,0;
Duplicates	ChEBI181357
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181357.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181357.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181357.sdf