CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17340_p0 (6315)

Formula C₁₇H₂₃NO₄

MW 305.37

InChIKey FHRSHSOEWXUORL-LILDFLRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.81

logP 3.0746

PSA 89.62

MR 83.7282

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -171.32771

PM7_Total_Energy_ev -3767.03022

PM7_Electronic_Energy_ev -26345.47959

PM7_Dipole_Debye 3.71759

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.578

PM7_LUMO_Energy_ev -0.128

PM7_COSMO_Area_square_ang 348.85

PM7_COSMO_Volue_cubic_ang 383.02

PM7_Electron_Affinity_ev 0.128

PM7_Ionization_Energy_ev 9.578

PM7_Energy_Gap_ev 9.45

PM7_Global_Hardness_ev 4.725

PM7_Global_Softness_ev 0.21164021164021163

PM7_Chemical_Potential_ev -4.853

PM7_Electronigativity_ev 4.853

PM7_Back_Donation_Energy_ev -1.18125

PM7_Electrophilicity_ev 2.4922337566137567

OPENEYE_Name 3-[4-[4-(aminomethyl)cyclohexanecarbonyl]oxyphenyl]propanoic acid

SMILES c1cc(ccc1CCC(=O)O)OC(=O)C2CCC(CC2)CN

Canonical_SMILES NC[C@@H]1CC[C@H](CC1)C(=O)Oc1ccc(cc1)CCC(=O)O

InChI 1/C17H23NO4/c18-11-13-1-6-14(7-2-13)17(21)22-15-8-3-12(4-9-15)5-10-16(19)20/h3-4,8-9,13-14H,1-2,5-7,10-11,18H2,(H,19,20)/f/h19H

InChI_3D 1S/C17H23NO4/c18-11-13-1-6-14(7-2-13)17(21)22-15-8-3-12(4-9-15)5-10-16(19)20/h3-4,8-9,13-14H,1-2,5-7,10-11,18H2,(H,19,20)/t13-,14-

AuxInfo 1/1/N:11,12,1,2,15,9,10,3,4,16,17,5,14,13,6,8,7,18,20,21,19,22/E:(1,2)(3,4)(6,7)(8,9)(19,20)/F:11,12,1,2,15,9,10,3,4,16,17,5,14,13,6,8,7,18,21,20,19,22/E:(1,2)(3,4)(6,7)(8,9)/rA:45nCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;s9;s10;s7s9s10;s11s12;s5;s8s15;s14;s17;d7;d8;s8;s6s7;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s21;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.866,3.5104,0;0,-3,0;1.2117,6.1988,0;-.1185,5.0848,0;.5663,6.9694,0;-.7639,5.8555,0;.866,5.2604,0;-.4247,6.8017,0;0,-1,0;0,-2,0;-.4196,8.5517,0;-.4167,9.5517,0;1.7321,3.0104,0;-.866,-3.5,0;.866,-3.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.644,5.9475,0;1.5338,6.5812,0;-.5515,4.8348,0;.053,4.6152,0;1,7.2182,0;.3976,7.4401,0;-1.1976,6.1042,0;-1.0849,5.4722,0;1.3583,5.1726,0;-.9172,6.888,0;.5,-1,0;-.5,-1,0;-.5,-2,0;.5,-2,0;.0804,8.5502,0;-.9196,8.5532,0;.0171,9.8004,0;-.849,9.803,0;.866,-4,0;

Duplicates ChEBI17340_p0;ChEBI94638_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17340_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17340_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17340_p0.sdf

Formula	C₁₇H₂₃NO₄
MW	305.37
InChIKey	FHRSHSOEWXUORL-LILDFLRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.81
logP	3.0746
PSA	89.62
MR	83.7282
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-171.32771
PM7_Total_Energy_ev	-3767.03022
PM7_Electronic_Energy_ev	-26345.47959
PM7_Dipole_Debye	3.71759
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.578
PM7_LUMO_Energy_ev	-0.128
PM7_COSMO_Area_square_ang	348.85
PM7_COSMO_Volue_cubic_ang	383.02
PM7_Electron_Affinity_ev	0.128
PM7_Ionization_Energy_ev	9.578
PM7_Energy_Gap_ev	9.45
PM7_Global_Hardness_ev	4.725
PM7_Global_Softness_ev	0.21164021164021163
PM7_Chemical_Potential_ev	-4.853
PM7_Electronigativity_ev	4.853
PM7_Back_Donation_Energy_ev	-1.18125
PM7_Electrophilicity_ev	2.4922337566137567
OPENEYE_Name	3-[4-[4-(aminomethyl)cyclohexanecarbonyl]oxyphenyl]propanoic acid
SMILES	c1cc(ccc1CCC(=O)O)OC(=O)C2CCC(CC2)CN
Canonical_SMILES	NC[C@@H]1CC[C@H](CC1)C(=O)Oc1ccc(cc1)CCC(=O)O
InChI	1/C17H23NO4/c18-11-13-1-6-14(7-2-13)17(21)22-15-8-3-12(4-9-15)5-10-16(19)20/h3-4,8-9,13-14H,1-2,5-7,10-11,18H2,(H,19,20)/f/h19H
InChI_3D	1S/C17H23NO4/c18-11-13-1-6-14(7-2-13)17(21)22-15-8-3-12(4-9-15)5-10-16(19)20/h3-4,8-9,13-14H,1-2,5-7,10-11,18H2,(H,19,20)/t13-,14-
AuxInfo	1/1/N:11,12,1,2,15,9,10,3,4,16,17,5,14,13,6,8,7,18,20,21,19,22/E:(1,2)(3,4)(6,7)(8,9)(19,20)/F:11,12,1,2,15,9,10,3,4,16,17,5,14,13,6,8,7,18,21,20,19,22/E:(1,2)(3,4)(6,7)(8,9)/rA:45nCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;s9;s10;s7s9s10;s11s12;s5;s8s15;s14;s17;d7;d8;s8;s6s7;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s21;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.866,3.5104,0;0,-3,0;1.2117,6.1988,0;-.1185,5.0848,0;.5663,6.9694,0;-.7639,5.8555,0;.866,5.2604,0;-.4247,6.8017,0;0,-1,0;0,-2,0;-.4196,8.5517,0;-.4167,9.5517,0;1.7321,3.0104,0;-.866,-3.5,0;.866,-3.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.644,5.9475,0;1.5338,6.5812,0;-.5515,4.8348,0;.053,4.6152,0;1,7.2182,0;.3976,7.4401,0;-1.1976,6.1042,0;-1.0849,5.4722,0;1.3583,5.1726,0;-.9172,6.888,0;.5,-1,0;-.5,-1,0;-.5,-2,0;.5,-2,0;.0804,8.5502,0;-.9196,8.5532,0;.0171,9.8004,0;-.849,9.803,0;.866,-4,0;
Duplicates	ChEBI17340_p0;ChEBI94638_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17340_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17340_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17340_p0.sdf