CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18292 (6934)

Formula C₁₂H₁₈O₃

MW 210.27

InChIKey ZNJFBWYDHIGLCU-YHMJCDSINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 33

Rotat_Bonds 6

Unbranched_Chain 5

Chiral_Centers 2

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.71

logP 2.4127

PSA 54.37

MR 59.1818

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -140.91162

PM7_Total_Energy_ev -2603.57527

PM7_Electronic_Energy_ev -16017.99215

PM7_Dipole_Debye 2.3282

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.66

PM7_LUMO_Energy_ev 0.584

PM7_COSMO_Area_square_ang 254.36

PM7_COSMO_Volue_cubic_ang 276.23

PM7_Electron_Affinity_ev -0.584

PM7_Ionization_Energy_ev 9.66

PM7_Energy_Gap_ev 10.244

PM7_Global_Hardness_ev 5.122

PM7_Global_Softness_ev 0.1952362358453729

PM7_Chemical_Potential_ev -4.538

PM7_Electronigativity_ev 4.538

PM7_Back_Donation_Energy_ev -1.2805

PM7_Electrophilicity_ev 2.0102932448262396

OPENEYE_Name 2-[(1~{R},2~{R})-3-oxo-2-[(~{Z})-pent-2-enyl]cyclopentyl]acetic acid

SMILES C1(=O)CCC(C1CC=CCC)CC(=O)O

Canonical_SMILES CC/C=CC[C@@H]1[C@H](CCC1=O)CC(=O)O

InChI 1/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/f/h14H

InChI_3D 1S/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/b4-3-/t9-,10-/m1/s1

AuxInfo 1/1/N:9,11,3,2,10,6,5,12,8,7,1,4,13,14,15/E:(14,15)/F:9,11,3,2,10,6,5,12,8,7,1,4,13,15,14/rA:33cCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHH/rB:;w2;;s1;s5;s1;s6s7;;s2s7;s3s9;s4s8;d1;d4;s4;s2;s3;s5;s5;s6;s6;s7;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s15;/rC:;-.7164,-2.7352,0;.1968,-3.1427,0;-3.8209,-.165,0;.3117,.9519,0;-.5007,1.5426,0;-1.0014,0,0;-1.3079,.9519,0;.4041,-5.132,0;-.82,-1.7406,0;.3005,-4.1373,0;-2.9071,.2411,0;.5869,-.8097,0;-4.6295,.4232,0;-3.926,-1.1595,0;-1.1211,-3.0287,0;.6016,-2.8492,0;.5621,1.3847,0;.7681,.7478,0;-.8361,1.9134,0;-.1665,1.9145,0;-1.4907,-.1031,0;-1.5585,1.3846,0;-.0932,-5.1838,0;.9014,-5.0801,0;.4559,-5.6293,0;-.3227,-1.6888,0;-1.3173,-1.7924,0;-.1968,-4.1892,0;.7978,-4.0855,0;-3.1101,.698,0;-2.704,-.2158,0;-4.3829,-1.3626,0;

Duplicates ChEBI18292;ChEBI18435;ChEBI139300;ChEBI184618

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18292.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18292.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18292.sdf

Formula	C₁₂H₁₈O₃
MW	210.27
InChIKey	ZNJFBWYDHIGLCU-YHMJCDSINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	33
Rotat_Bonds	6
Unbranched_Chain	5
Chiral_Centers	2
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.71
logP	2.4127
PSA	54.37
MR	59.1818
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-140.91162
PM7_Total_Energy_ev	-2603.57527
PM7_Electronic_Energy_ev	-16017.99215
PM7_Dipole_Debye	2.3282
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.66
PM7_LUMO_Energy_ev	0.584
PM7_COSMO_Area_square_ang	254.36
PM7_COSMO_Volue_cubic_ang	276.23
PM7_Electron_Affinity_ev	-0.584
PM7_Ionization_Energy_ev	9.66
PM7_Energy_Gap_ev	10.244
PM7_Global_Hardness_ev	5.122
PM7_Global_Softness_ev	0.1952362358453729
PM7_Chemical_Potential_ev	-4.538
PM7_Electronigativity_ev	4.538
PM7_Back_Donation_Energy_ev	-1.2805
PM7_Electrophilicity_ev	2.0102932448262396
OPENEYE_Name	2-[(1~{R},2~{R})-3-oxo-2-[(~{Z})-pent-2-enyl]cyclopentyl]acetic acid
SMILES	C1(=O)CCC(C1CC=CCC)CC(=O)O
Canonical_SMILES	CC/C=CC[C@@H]1[C@H](CCC1=O)CC(=O)O
InChI	1/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/f/h14H
InChI_3D	1S/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/b4-3-/t9-,10-/m1/s1
AuxInfo	1/1/N:9,11,3,2,10,6,5,12,8,7,1,4,13,14,15/E:(14,15)/F:9,11,3,2,10,6,5,12,8,7,1,4,13,15,14/rA:33cCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHH/rB:;w2;;s1;s5;s1;s6s7;;s2s7;s3s9;s4s8;d1;d4;s4;s2;s3;s5;s5;s6;s6;s7;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s15;/rC:;-.7164,-2.7352,0;.1968,-3.1427,0;-3.8209,-.165,0;.3117,.9519,0;-.5007,1.5426,0;-1.0014,0,0;-1.3079,.9519,0;.4041,-5.132,0;-.82,-1.7406,0;.3005,-4.1373,0;-2.9071,.2411,0;.5869,-.8097,0;-4.6295,.4232,0;-3.926,-1.1595,0;-1.1211,-3.0287,0;.6016,-2.8492,0;.5621,1.3847,0;.7681,.7478,0;-.8361,1.9134,0;-.1665,1.9145,0;-1.4907,-.1031,0;-1.5585,1.3846,0;-.0932,-5.1838,0;.9014,-5.0801,0;.4559,-5.6293,0;-.3227,-1.6888,0;-1.3173,-1.7924,0;-.1968,-4.1892,0;.7978,-4.0855,0;-3.1101,.698,0;-2.704,-.2158,0;-4.3829,-1.3626,0;
Duplicates	ChEBI18292;ChEBI18435;ChEBI139300;ChEBI184618
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18292.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18292.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18292.sdf