CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185919 (2527738)

Formula C₁₇H₂₁NO₄

MW 303.36

InChIKey PQNDASRTFWLHQT-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.9

logP 2.154

PSA 66.84

MR 87.2408

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -135.95384

PM7_Total_Energy_ev -3738.75103

PM7_Electronic_Energy_ev -27729.31358

PM7_Dipole_Debye 3.65456

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.185

PM7_LUMO_Energy_ev -0.183

PM7_COSMO_Area_square_ang 329.14

PM7_COSMO_Volue_cubic_ang 373.04

PM7_Electron_Affinity_ev 0.183

PM7_Ionization_Energy_ev 9.185

PM7_Energy_Gap_ev 9.002

PM7_Global_Hardness_ev 4.501

PM7_Global_Softness_ev 0.22217285047767163

PM7_Chemical_Potential_ev -4.684

PM7_Electronigativity_ev 4.684

PM7_Back_Donation_Energy_ev -1.12525

PM7_Electrophilicity_ev 2.4372201732948233

OPENEYE_Name 4-(3-ethoxyphenyl)-1-prop-2-enoyl-piperidine-4-carboxylic acid

SMILES c1cc(cc(c1)OCC)C2(CCN(CC2)C(=O)C=C)C(=O)O

Canonical_SMILES CCOc1cccc(c1)C1(CCN(CC1)C(=O)C=C)C(=O)O

InChI 1/C17H21NO4/c1-3-15(19)18-10-8-17(9-11-18,16(20)21)13-6-5-7-14(12-13)22-4-2/h3,5-7,12H,1,4,8-11H2,2H3,(H,20,21)/f/h20H

InChI_3D 1S/C17H21NO4/c1-3-15(19)18-10-8-17(9-11-18,16(20)21)13-6-5-7-14(12-13)22-4-2/h3,5-7,12H,1,4,8-11H2,2H3,(H,20,21)

AuxInfo 1/1/N:7,16,8,17,1,2,3,11,12,13,14,4,5,6,9,10,15,18,19,20,21,22/E:(8,9)(10,11)(20,21)/F:7,16,8,17,1,2,3,11,12,13,14,4,5,6,9,10,15,18,19,21,20,22/E:(8,9)(10,11)/rA:43nCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;d7;s8;;;;s11;s12;s5s10s11s12;;s16;s9s13s14;d9;d10;s10;s6s17;s1;s2;s3;s4;s7;s7;s8;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;s17;s21;/rC:2.7542,-1.9343,0;2.1088,-1.1704,0;2.4109,-2.879,0;.7802,-2.2864,0;1.1236,-1.3417,0;1.4222,-3.0599,0;-.866,4.5104,0;-.866,3.5104,0;0,3.0104,0;-1.1236,-1.3417,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-.8889,-4.348,0;.0959,-4.1739,0;0,2.0104,0;.866,3.5104,0;-.7807,-2.281,0;-2.1086,-1.169,0;1.0806,-3.9997,0;3.2465,-1.8465,0;2.2796,-.7005,0;2.7336,-3.2609,0;.2876,-2.372,0;-.433,4.7604,0;-1.299,4.7604,0;-1.299,3.2604,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.9759,-3.8556,0;-.8018,-4.8404,0;-1.3812,-4.4351,0;.1829,-4.6662,0;.0088,-3.6815,0;-2.4296,-1.5523,0;

Duplicates CHEMBL5185919

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185919.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185919.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185919.sdf

Formula	C₁₇H₂₁NO₄
MW	303.36
InChIKey	PQNDASRTFWLHQT-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.9
logP	2.154
PSA	66.84
MR	87.2408
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-135.95384
PM7_Total_Energy_ev	-3738.75103
PM7_Electronic_Energy_ev	-27729.31358
PM7_Dipole_Debye	3.65456
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.185
PM7_LUMO_Energy_ev	-0.183
PM7_COSMO_Area_square_ang	329.14
PM7_COSMO_Volue_cubic_ang	373.04
PM7_Electron_Affinity_ev	0.183
PM7_Ionization_Energy_ev	9.185
PM7_Energy_Gap_ev	9.002
PM7_Global_Hardness_ev	4.501
PM7_Global_Softness_ev	0.22217285047767163
PM7_Chemical_Potential_ev	-4.684
PM7_Electronigativity_ev	4.684
PM7_Back_Donation_Energy_ev	-1.12525
PM7_Electrophilicity_ev	2.4372201732948233
OPENEYE_Name	4-(3-ethoxyphenyl)-1-prop-2-enoyl-piperidine-4-carboxylic acid
SMILES	c1cc(cc(c1)OCC)C2(CCN(CC2)C(=O)C=C)C(=O)O
Canonical_SMILES	CCOc1cccc(c1)C1(CCN(CC1)C(=O)C=C)C(=O)O
InChI	1/C17H21NO4/c1-3-15(19)18-10-8-17(9-11-18,16(20)21)13-6-5-7-14(12-13)22-4-2/h3,5-7,12H,1,4,8-11H2,2H3,(H,20,21)/f/h20H
InChI_3D	1S/C17H21NO4/c1-3-15(19)18-10-8-17(9-11-18,16(20)21)13-6-5-7-14(12-13)22-4-2/h3,5-7,12H,1,4,8-11H2,2H3,(H,20,21)
AuxInfo	1/1/N:7,16,8,17,1,2,3,11,12,13,14,4,5,6,9,10,15,18,19,20,21,22/E:(8,9)(10,11)(20,21)/F:7,16,8,17,1,2,3,11,12,13,14,4,5,6,9,10,15,18,19,21,20,22/E:(8,9)(10,11)/rA:43nCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;d7;s8;;;;s11;s12;s5s10s11s12;;s16;s9s13s14;d9;d10;s10;s6s17;s1;s2;s3;s4;s7;s7;s8;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;s17;s21;/rC:2.7542,-1.9343,0;2.1088,-1.1704,0;2.4109,-2.879,0;.7802,-2.2864,0;1.1236,-1.3417,0;1.4222,-3.0599,0;-.866,4.5104,0;-.866,3.5104,0;0,3.0104,0;-1.1236,-1.3417,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-.8889,-4.348,0;.0959,-4.1739,0;0,2.0104,0;.866,3.5104,0;-.7807,-2.281,0;-2.1086,-1.169,0;1.0806,-3.9997,0;3.2465,-1.8465,0;2.2796,-.7005,0;2.7336,-3.2609,0;.2876,-2.372,0;-.433,4.7604,0;-1.299,4.7604,0;-1.299,3.2604,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.9759,-3.8556,0;-.8018,-4.8404,0;-1.3812,-4.4351,0;.1829,-4.6662,0;.0088,-3.6815,0;-2.4296,-1.5523,0;
Duplicates	CHEMBL5185919
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185919.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185919.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185919.sdf