CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181383_s0 (96954)

Formula C₁₀H₁₆O₃

MW 184.23

InChIKey VRCGDJCVKWWRME-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 3

Unbranched_Chain 1

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 0.61

logP 1.7124

PSA 54.37

MR 49.7818

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -158.42028

PM7_Total_Energy_ev -2331.50143

PM7_Electronic_Energy_ev -13846.27228

PM7_Dipole_Debye 4.27328

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.978

PM7_LUMO_Energy_ev 0.641

PM7_COSMO_Area_square_ang 215.23

PM7_COSMO_Volue_cubic_ang 238.7

PM7_Electron_Affinity_ev -0.641

PM7_Ionization_Energy_ev 9.978

PM7_Energy_Gap_ev 10.619

PM7_Global_Hardness_ev 5.3095

PM7_Global_Softness_ev 0.1883416517562859

PM7_Chemical_Potential_ev -4.6685

PM7_Electronigativity_ev 4.6685

PM7_Back_Donation_Energy_ev -1.327375

PM7_Electrophilicity_ev 2.052443003107637

OPENEYE_Name 2-[(1~{S},3~{S})-2,2,3-trimethyl-4-oxo-cyclopentyl]acetic acid

SMILES C1(=O)CC(C(C1C)(C)C)CC(=O)O

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

InChI 1/C10H16O3/c1-6-8(11)4-7(5-9(12)13)10(6,2)3/h6-7H,4-5H2,1-3H3,(H,12,13)/f/h12H

InChI_3D 1S/C10H16O3/c1-6-8(11)4-7(5-9(12)13)10(6,2)3/h6-7H,4-5H2,1-3H3,(H,12,13)/t6-,7+/m1/s1

AuxInfo 1/1/N:7,8,9,3,10,4,5,1,2,6,11,12,13/E:(2,3)(12,13)/F:7,8,9,3,10,4,5,1,2,6,11,13,12/E:(2,3)/rA:29cCCCCCCCCCCOOOHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s4s5;s4;s6;s6;s2s5;d1;d2;s2;s3;s3;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s13;/rC:;1.3376,3.5879,0;.3117,.9519,0;-1.0014,0,0;-.5007,1.5426,0;-1.3079,.9519,0;-.82,-1.7406,0;-2.9071,.2411,0;-2.185,2.4662,0;.6691,2.8442,0;.5869,-.8097,0;2.3159,3.3809,0;1.0277,4.5387,0;.5621,1.3847,0;.7681,.7478,0;-1.4907,-.1031,0;-.8361,1.9134,0;-1.3173,-1.7924,0;-.3227,-1.6888,0;-.7682,-2.2379,0;-3.1101,.698,0;-2.704,-.2158,0;-3.364,.038,0;-2.6177,2.2156,0;-1.7524,2.7168,0;-2.4356,2.8989,0;1.041,2.5099,0;.2972,3.1784,0;1.3619,4.9105,0;

Duplicates ChEBI181383_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181383_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181383_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181383_s0.sdf

Formula	C₁₀H₁₆O₃
MW	184.23
InChIKey	VRCGDJCVKWWRME-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	3
Unbranched_Chain	1
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	0.61
logP	1.7124
PSA	54.37
MR	49.7818
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-158.42028
PM7_Total_Energy_ev	-2331.50143
PM7_Electronic_Energy_ev	-13846.27228
PM7_Dipole_Debye	4.27328
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.978
PM7_LUMO_Energy_ev	0.641
PM7_COSMO_Area_square_ang	215.23
PM7_COSMO_Volue_cubic_ang	238.7
PM7_Electron_Affinity_ev	-0.641
PM7_Ionization_Energy_ev	9.978
PM7_Energy_Gap_ev	10.619
PM7_Global_Hardness_ev	5.3095
PM7_Global_Softness_ev	0.1883416517562859
PM7_Chemical_Potential_ev	-4.6685
PM7_Electronigativity_ev	4.6685
PM7_Back_Donation_Energy_ev	-1.327375
PM7_Electrophilicity_ev	2.052443003107637
OPENEYE_Name	2-[(1~{S},3~{S})-2,2,3-trimethyl-4-oxo-cyclopentyl]acetic acid
SMILES	C1(=O)CC(C(C1C)(C)C)CC(=O)O
Canonical_SMILES	OC(=O)C[C@@H]1CC(=O)[C@H](C1(C)C)C
InChI	1/C10H16O3/c1-6-8(11)4-7(5-9(12)13)10(6,2)3/h6-7H,4-5H2,1-3H3,(H,12,13)/f/h12H
InChI_3D	1S/C10H16O3/c1-6-8(11)4-7(5-9(12)13)10(6,2)3/h6-7H,4-5H2,1-3H3,(H,12,13)/t6-,7+/m1/s1
AuxInfo	1/1/N:7,8,9,3,10,4,5,1,2,6,11,12,13/E:(2,3)(12,13)/F:7,8,9,3,10,4,5,1,2,6,11,13,12/E:(2,3)/rA:29cCCCCCCCCCCOOOHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s4s5;s4;s6;s6;s2s5;d1;d2;s2;s3;s3;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s13;/rC:;1.3376,3.5879,0;.3117,.9519,0;-1.0014,0,0;-.5007,1.5426,0;-1.3079,.9519,0;-.82,-1.7406,0;-2.9071,.2411,0;-2.185,2.4662,0;.6691,2.8442,0;.5869,-.8097,0;2.3159,3.3809,0;1.0277,4.5387,0;.5621,1.3847,0;.7681,.7478,0;-1.4907,-.1031,0;-.8361,1.9134,0;-1.3173,-1.7924,0;-.3227,-1.6888,0;-.7682,-2.2379,0;-3.1101,.698,0;-2.704,-.2158,0;-3.364,.038,0;-2.6177,2.2156,0;-1.7524,2.7168,0;-2.4356,2.8989,0;1.041,2.5099,0;.2972,3.1784,0;1.3619,4.9105,0;
Duplicates	ChEBI181383_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181383_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181383_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181383_s0.sdf