CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37375_s0_t1 (12055)

Formula C₇H₉O₃

MW 141.15

InChIKey PGGMYFMMTCBJMU-PSGOEXRQNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 20

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

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 0.75

logP 1.4571

PSA 57.53

MR 36.5186

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -174.15482

PM7_Total_Energy_ev -1869.53068

PM7_Electronic_Energy_ev -8841.06763

PM7_Dipole_Debye 10.36081

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.827

PM7_LUMO_Energy_ev 5.063

PM7_COSMO_Area_square_ang 164.69

PM7_COSMO_Volue_cubic_ang 162.83

PM7_Electron_Affinity_ev -5.063

PM7_Ionization_Energy_ev 4.827

PM7_Energy_Gap_ev 9.89

PM7_Global_Hardness_ev 4.945

PM7_Global_Softness_ev 0.20222446916076844

PM7_Chemical_Potential_ev 0.118

PM7_Electronigativity_ev -0.118

PM7_Back_Donation_Energy_ev -1.23625

PM7_Electrophilicity_ev 0.00140788675429727

OPENEYE_Name 2-hydroxycyclohexene-1-carboxylate

SMILES C1(=C(CCCC1)C(=O)[O-])O

Canonical_SMILES OC1=C(CCCC1)C(=O)O

InChI 1/C7H10O3/c8-6-4-2-1-3-5(6)7(9)10/h8H,1-4H2,(H,9,10)/p-1/fC7H9O3/q-1

InChI_3D 1S/C7H10O3/c8-6-4-2-1-3-5(6)7(9)10/h8H,1-4H2,(H,9,10)

AuxInfo 1/1/N:5,4,6,3,7,1,2,8,9,10/E:(9,10)/F:m/E:m/rA:19nCCCCCCCOOO-HHHHHHHHH/rB:;s1;s3;s4;s5;d1s2s6;s1;d2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;/rC:.8675,-1.5027,0;2.6003,-1.5065,0;0,-1.0052,0;;.8675,.5077,0;1.735,0,0;1.735,-1.0052,0;.8675,-2.5027,0;2.5988,-2.5065,0;3.467,-1.0077,0;-.1701,-1.4754,0;-.4925,-.9189,0;-.4922,-.0878,0;-.1729,.4692,0;.5454,.8901,0;1.1896,.8901,0;1.9079,.4692,0;2.2272,-.0878,0;1.3005,-2.7527,0;

Duplicates ChEBI37375_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37375_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37375_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37375_s0_t1.sdf

Formula	C₇H₉O₃
MW	141.15
InChIKey	PGGMYFMMTCBJMU-PSGOEXRQNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	20
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
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	0.75
logP	1.4571
PSA	57.53
MR	36.5186
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-174.15482
PM7_Total_Energy_ev	-1869.53068
PM7_Electronic_Energy_ev	-8841.06763
PM7_Dipole_Debye	10.36081
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.827
PM7_LUMO_Energy_ev	5.063
PM7_COSMO_Area_square_ang	164.69
PM7_COSMO_Volue_cubic_ang	162.83
PM7_Electron_Affinity_ev	-5.063
PM7_Ionization_Energy_ev	4.827
PM7_Energy_Gap_ev	9.89
PM7_Global_Hardness_ev	4.945
PM7_Global_Softness_ev	0.20222446916076844
PM7_Chemical_Potential_ev	0.118
PM7_Electronigativity_ev	-0.118
PM7_Back_Donation_Energy_ev	-1.23625
PM7_Electrophilicity_ev	0.00140788675429727
OPENEYE_Name	2-hydroxycyclohexene-1-carboxylate
SMILES	C1(=C(CCCC1)C(=O)[O-])O
Canonical_SMILES	OC1=C(CCCC1)C(=O)O
InChI	1/C7H10O3/c8-6-4-2-1-3-5(6)7(9)10/h8H,1-4H2,(H,9,10)/p-1/fC7H9O3/q-1
InChI_3D	1S/C7H10O3/c8-6-4-2-1-3-5(6)7(9)10/h8H,1-4H2,(H,9,10)
AuxInfo	1/1/N:5,4,6,3,7,1,2,8,9,10/E:(9,10)/F:m/E:m/rA:19nCCCCCCCOOO-HHHHHHHHH/rB:;s1;s3;s4;s5;d1s2s6;s1;d2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;/rC:.8675,-1.5027,0;2.6003,-1.5065,0;0,-1.0052,0;;.8675,.5077,0;1.735,0,0;1.735,-1.0052,0;.8675,-2.5027,0;2.5988,-2.5065,0;3.467,-1.0077,0;-.1701,-1.4754,0;-.4925,-.9189,0;-.4922,-.0878,0;-.1729,.4692,0;.5454,.8901,0;1.1896,.8901,0;1.9079,.4692,0;2.2272,-.0878,0;1.3005,-2.7527,0;
Duplicates	ChEBI37375_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37375_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37375_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37375_s0_t1.sdf