CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186743_p7 (101240)

Formula C₁₄H₁₇O₃

MW 233.29

InChIKey RXRICHSXXMJQJH-YIPNBMKQNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 35

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 35

Rotat_Bonds 9

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.92

logP 2.7073

PSA 57.53

MR 68.3086

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -146.26801

PM7_Total_Energy_ev -2836.62758

PM7_Electronic_Energy_ev -18017.27105

PM7_Dipole_Debye 10.82738

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.774

PM7_LUMO_Energy_ev 3.297

PM7_COSMO_Area_square_ang 273.28

PM7_COSMO_Volue_cubic_ang 303.28

PM7_Electron_Affinity_ev -3.297

PM7_Ionization_Energy_ev 4.774

PM7_Energy_Gap_ev 8.071

PM7_Global_Hardness_ev 4.0355

PM7_Global_Softness_ev 0.24780076818238136

PM7_Chemical_Potential_ev -0.7385

PM7_Electronigativity_ev 0.7385

PM7_Back_Donation_Energy_ev -1.008875

PM7_Electrophilicity_ev 0.06757307025151778

OPENEYE_Name (2~{Z})-2-benzylidene-7-hydroxy-heptanoate

SMILES c1ccc(cc1)C=C(C(=O)[O-])CCCCCO

Canonical_SMILES OCCCCC/C(=C/c1ccccc1)/C(=O)O

InChI 1/C14H18O3/c15-10-6-2-5-9-13(14(16)17)11-12-7-3-1-4-8-12/h1,3-4,7-8,11,15H,2,5-6,9-10H2,(H,16,17)/p-1/fC14H17O3/q-1

InChI_3D 1S/C14H18O3/c15-10-6-2-5-9-13(14(16)17)11-12-7-3-1-4-8-12/h1,3-4,7-8,11,15H,2,5-6,9-10H2,(H,16,17)/b13-11-

AuxInfo 1/1/N:1,12,2,3,11,13,4,5,10,14,7,6,8,9,17,15,16/E:(3,4)(7,8)(16,17)/F:m/E:m/rA:34nCCCCCCCCCCCCCCOO-OHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;w7;s8;s8;s10;s11;s12;s13;d9;s9;s14;s1;s2;s3;s4;s5;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.7604,0;-.866,4.2604,0;-.866,5.2604,0;-1.7321,3.7604,0;-2.5981,3.2604,0;-3.4641,2.7604,0;-4.3301,2.2604,0;-5.1962,1.7604,0;-1.7321,5.7604,0;0,5.7604,0;-6.0622,1.2604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,4.0104,0;-1.9821,4.1934,0;-1.4821,3.3274,0;-2.8481,3.6934,0;-2.3481,2.8274,0;-3.7141,3.1934,0;-3.2141,2.3274,0;-4.5801,2.6934,0;-4.0801,1.8274,0;-5.4462,2.1934,0;-4.9462,1.3274,0;-6.4952,1.5104,0;

Duplicates ChEBI186743_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186743_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186743_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186743_p7.sdf

Formula	C₁₄H₁₇O₃
MW	233.29
InChIKey	RXRICHSXXMJQJH-YIPNBMKQNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	35
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	35
Rotat_Bonds	9
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.92
logP	2.7073
PSA	57.53
MR	68.3086
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-146.26801
PM7_Total_Energy_ev	-2836.62758
PM7_Electronic_Energy_ev	-18017.27105
PM7_Dipole_Debye	10.82738
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.774
PM7_LUMO_Energy_ev	3.297
PM7_COSMO_Area_square_ang	273.28
PM7_COSMO_Volue_cubic_ang	303.28
PM7_Electron_Affinity_ev	-3.297
PM7_Ionization_Energy_ev	4.774
PM7_Energy_Gap_ev	8.071
PM7_Global_Hardness_ev	4.0355
PM7_Global_Softness_ev	0.24780076818238136
PM7_Chemical_Potential_ev	-0.7385
PM7_Electronigativity_ev	0.7385
PM7_Back_Donation_Energy_ev	-1.008875
PM7_Electrophilicity_ev	0.06757307025151778
OPENEYE_Name	(2~{Z})-2-benzylidene-7-hydroxy-heptanoate
SMILES	c1ccc(cc1)C=C(C(=O)[O-])CCCCCO
Canonical_SMILES	OCCCCC/C(=C/c1ccccc1)/C(=O)O
InChI	1/C14H18O3/c15-10-6-2-5-9-13(14(16)17)11-12-7-3-1-4-8-12/h1,3-4,7-8,11,15H,2,5-6,9-10H2,(H,16,17)/p-1/fC14H17O3/q-1
InChI_3D	1S/C14H18O3/c15-10-6-2-5-9-13(14(16)17)11-12-7-3-1-4-8-12/h1,3-4,7-8,11,15H,2,5-6,9-10H2,(H,16,17)/b13-11-
AuxInfo	1/1/N:1,12,2,3,11,13,4,5,10,14,7,6,8,9,17,15,16/E:(3,4)(7,8)(16,17)/F:m/E:m/rA:34nCCCCCCCCCCCCCCOO-OHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;w7;s8;s8;s10;s11;s12;s13;d9;s9;s14;s1;s2;s3;s4;s5;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.7604,0;-.866,4.2604,0;-.866,5.2604,0;-1.7321,3.7604,0;-2.5981,3.2604,0;-3.4641,2.7604,0;-4.3301,2.2604,0;-5.1962,1.7604,0;-1.7321,5.7604,0;0,5.7604,0;-6.0622,1.2604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,4.0104,0;-1.9821,4.1934,0;-1.4821,3.3274,0;-2.8481,3.6934,0;-2.3481,2.8274,0;-3.7141,3.1934,0;-3.2141,2.3274,0;-4.5801,2.6934,0;-4.0801,1.8274,0;-5.4462,2.1934,0;-4.9462,1.3274,0;-6.4952,1.5104,0;
Duplicates	ChEBI186743_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186743_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186743_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186743_p7.sdf