CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195436 (108518)

Formula C₁₆H₂₃NO₅

MW 309.36

InChIKey CACDVLHTAYWFTO-JLGFQASFNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 45

Rotat_Bonds 12

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.92

logP 3.5981

PSA 84.86

MR 83.0445

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -217.49163

PM7_Total_Energy_ev -3939.35932

PM7_Electronic_Energy_ev -28874.31536

PM7_Dipole_Debye 2.26643

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.113

PM7_LUMO_Energy_ev -0.059

PM7_COSMO_Area_square_ang 336.39

PM7_COSMO_Volue_cubic_ang 394.25

PM7_Electron_Affinity_ev 0.059

PM7_Ionization_Energy_ev 9.113

PM7_Energy_Gap_ev 9.054

PM7_Global_Hardness_ev 4.527

PM7_Global_Softness_ev 0.2208968411751712

PM7_Chemical_Potential_ev -4.586

PM7_Electronigativity_ev 4.586

PM7_Back_Donation_Energy_ev -1.13175

PM7_Electrophilicity_ev 2.3228844709520655

OPENEYE_Name 6-[(2-isopropoxyphenoxy)carbonylamino]hexanoic acid

SMILES c1ccc(c(c1)OC(=O)NCCCCCC(=O)O)OC(C)C

Canonical_SMILES OC(=O)CCCCCNC(=O)Oc1ccccc1OC(C)C

InChI 1/C16H23NO5/c1-12(2)21-13-8-5-6-9-14(13)22-16(20)17-11-7-3-4-10-15(18)19/h5-6,8-9,12H,3-4,7,10-11H2,1-2H3,(H,17,20)(H,18,19)/f/h17-18H

InChI_3D 1S/C16H23NO5/c1-12(2)21-13-8-5-6-9-14(13)22-16(20)17-11-7-3-4-10-15(18)19/h5-6,8-9,12H,3-4,7,10-11H2,1-2H3,(H,17,20)(H,18,19)

AuxInfo 1/1/N:9,10,13,12,2,1,14,4,3,11,15,16,6,5,7,8,17,18,20,19,22,21/E:(1,2)(18,19)/F:9,10,13,12,2,1,14,4,3,11,15,16,6,5,7,8,17,20,18,19,22,21/E:(1,2)/rA:45nCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s7;s11;s12;s13;s14;s9s10;s8s15;d7;d8;s7;s5s8;s6s16;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;3.2738,9.8706,0;2.3886,3.3732,0;-1.366,3.3944,0;-.366,5.1264,0;3.2708,8.8706,0;3.2679,7.8706,0;3.2649,6.8707,0;3.262,5.8707,0;3.259,4.8707,0;-.866,4.2604,0;3.2561,3.8707,0;4.1413,10.3681,0;1.524,3.8758,0;2.4092,10.3732,0;2.3856,2.3732,0;0,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-.933,3.1444,0;-1.799,3.6444,0;-1.616,2.9614,0;.067,4.8764,0;-.799,5.3764,0;-.116,5.5594,0;3.7708,8.8692,0;2.7708,8.8721,0;3.7679,7.8692,0;2.7679,7.8721,0;3.7649,6.8692,0;2.7649,6.8721,0;3.762,5.8692,0;2.762,5.8721,0;3.759,4.8692,0;2.759,4.8721,0;-1.299,4.5104,0;3.6883,3.6194,0;2.4107,10.8732,0;

Duplicates ChEBI195436

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195436.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195436.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195436.sdf

Formula	C₁₆H₂₃NO₅
MW	309.36
InChIKey	CACDVLHTAYWFTO-JLGFQASFNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	45
Rotat_Bonds	12
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.92
logP	3.5981
PSA	84.86
MR	83.0445
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-217.49163
PM7_Total_Energy_ev	-3939.35932
PM7_Electronic_Energy_ev	-28874.31536
PM7_Dipole_Debye	2.26643
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.113
PM7_LUMO_Energy_ev	-0.059
PM7_COSMO_Area_square_ang	336.39
PM7_COSMO_Volue_cubic_ang	394.25
PM7_Electron_Affinity_ev	0.059
PM7_Ionization_Energy_ev	9.113
PM7_Energy_Gap_ev	9.054
PM7_Global_Hardness_ev	4.527
PM7_Global_Softness_ev	0.2208968411751712
PM7_Chemical_Potential_ev	-4.586
PM7_Electronigativity_ev	4.586
PM7_Back_Donation_Energy_ev	-1.13175
PM7_Electrophilicity_ev	2.3228844709520655
OPENEYE_Name	6-[(2-isopropoxyphenoxy)carbonylamino]hexanoic acid
SMILES	c1ccc(c(c1)OC(=O)NCCCCCC(=O)O)OC(C)C
Canonical_SMILES	OC(=O)CCCCCNC(=O)Oc1ccccc1OC(C)C
InChI	1/C16H23NO5/c1-12(2)21-13-8-5-6-9-14(13)22-16(20)17-11-7-3-4-10-15(18)19/h5-6,8-9,12H,3-4,7,10-11H2,1-2H3,(H,17,20)(H,18,19)/f/h17-18H
InChI_3D	1S/C16H23NO5/c1-12(2)21-13-8-5-6-9-14(13)22-16(20)17-11-7-3-4-10-15(18)19/h5-6,8-9,12H,3-4,7,10-11H2,1-2H3,(H,17,20)(H,18,19)
AuxInfo	1/1/N:9,10,13,12,2,1,14,4,3,11,15,16,6,5,7,8,17,18,20,19,22,21/E:(1,2)(18,19)/F:9,10,13,12,2,1,14,4,3,11,15,16,6,5,7,8,17,20,18,19,22,21/E:(1,2)/rA:45nCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s7;s11;s12;s13;s14;s9s10;s8s15;d7;d8;s7;s5s8;s6s16;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;3.2738,9.8706,0;2.3886,3.3732,0;-1.366,3.3944,0;-.366,5.1264,0;3.2708,8.8706,0;3.2679,7.8706,0;3.2649,6.8707,0;3.262,5.8707,0;3.259,4.8707,0;-.866,4.2604,0;3.2561,3.8707,0;4.1413,10.3681,0;1.524,3.8758,0;2.4092,10.3732,0;2.3856,2.3732,0;0,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-.933,3.1444,0;-1.799,3.6444,0;-1.616,2.9614,0;.067,4.8764,0;-.799,5.3764,0;-.116,5.5594,0;3.7708,8.8692,0;2.7708,8.8721,0;3.7679,7.8692,0;2.7679,7.8721,0;3.7649,6.8692,0;2.7649,6.8721,0;3.762,5.8692,0;2.762,5.8721,0;3.759,4.8692,0;2.759,4.8721,0;-1.299,4.5104,0;3.6883,3.6194,0;2.4107,10.8732,0;
Duplicates	ChEBI195436
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195436.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195436.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195436.sdf