CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16088 (12821)

Formula C₁₇H₁₈N₂O₄

MW 314.34

InChIKey IYNXNYQOVKPFMM-VUEOKQGPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.71

logP 1.6987

PSA 88.4

MR 84.695

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -126.03342

PM7_Total_Energy_ev -3884.94247

PM7_Electronic_Energy_ev -27296.31915

PM7_Dipole_Debye 3.97078

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.386

PM7_LUMO_Energy_ev -0.581

PM7_COSMO_Area_square_ang 342.19

PM7_COSMO_Volue_cubic_ang 376.4

PM7_Electron_Affinity_ev 0.581

PM7_Ionization_Energy_ev 9.386

PM7_Energy_Gap_ev 8.805

PM7_Global_Hardness_ev 4.4025

PM7_Global_Softness_ev 0.2271436683702442

PM7_Chemical_Potential_ev -4.9835

PM7_Electronigativity_ev 4.9835

PM7_Back_Donation_Energy_ev -1.100625

PM7_Electrophilicity_ev 2.820587421919364

OPENEYE_Name 2-[[2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetyl]amino]acetic acid

SMILES c1cc(ccc1C(=O)c2ccc(n2C)CC(=O)NCC(=O)O)C

Canonical_SMILES OC(=O)CNC(=O)Cc1ccc(n1C)C(=O)c1ccc(cc1)C

InChI 1/C17H18N2O4/c1-11-3-5-12(6-4-11)17(23)14-8-7-13(19(14)2)9-15(20)18-10-16(21)22/h3-8H,9-10H2,1-2H3,(H,18,20)(H,21,22)/f/h18,21H

InChI_3D 1S/C17H18N2O4/c1-11-3-5-12(6-4-11)17(23)14-8-7-13(19(14)2)9-15(20)18-10-16(21)22/h3-8H,9-10H2,1-2H3,(H,18,20)(H,21,22)

AuxInfo 1/1/N:14,15,3,4,1,2,6,5,16,17,8,7,10,9,12,13,11,19,18,21,22,23,20/E:(3,4)(5,6)(21,22)/F:14,15,3,4,1,2,6,5,16,17,8,7,10,9,12,13,11,19,18,21,23,22,20/E:(3,4)(5,6)/rA:41nCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d5;d6;s7s9;;;s8;;s10s12;s13;s9s10s15;s12s17;d11;d12;d13;s13;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s19;s23;/rC:-1.7894,-.3865,0;-2.9509,.9024,0;-2.5361,-1.0594,0;-3.6976,.2295,0;;1.0015,0,0;-2.0006,.591,0;-3.494,-.7548,0;-.3065,.9518,0;1.3133,.9518,0;-1.2577,1.2604,0;3.2163,1.5672,0;5.3285,3.1604,0;-4.2369,-1.4243,0;.4993,2.5426,0;2.2648,1.2595,0;4.377,2.8527,0;.5008,1.5426,0;3.4256,2.545,0;-1.466,2.2385,0;3.9585,.897,0;6.0707,2.4902,0;5.5378,4.1382,0;-1.3136,-.5401,0;-3.0543,1.3916,0;-2.4305,-1.5481,0;-4.1727,.3852,0;-.2944,-.4041,0;1.2949,-.4049,0;-3.9022,-1.7957,0;-4.5716,-1.0528,0;-4.6083,-1.759,0;.9993,2.5434,0;-.0007,2.5418,0;.4985,3.0426,0;2.1109,1.7352,0;2.4186,.7837,0;4.5309,2.377,0;4.2232,3.3285,0;3.0545,2.8801,0;6.0136,4.2921,0;

Duplicates DB16088

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16088.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16088.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16088.sdf

Formula	C₁₇H₁₈N₂O₄
MW	314.34
InChIKey	IYNXNYQOVKPFMM-VUEOKQGPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.71
logP	1.6987
PSA	88.4
MR	84.695
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-126.03342
PM7_Total_Energy_ev	-3884.94247
PM7_Electronic_Energy_ev	-27296.31915
PM7_Dipole_Debye	3.97078
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.386
PM7_LUMO_Energy_ev	-0.581
PM7_COSMO_Area_square_ang	342.19
PM7_COSMO_Volue_cubic_ang	376.4
PM7_Electron_Affinity_ev	0.581
PM7_Ionization_Energy_ev	9.386
PM7_Energy_Gap_ev	8.805
PM7_Global_Hardness_ev	4.4025
PM7_Global_Softness_ev	0.2271436683702442
PM7_Chemical_Potential_ev	-4.9835
PM7_Electronigativity_ev	4.9835
PM7_Back_Donation_Energy_ev	-1.100625
PM7_Electrophilicity_ev	2.820587421919364
OPENEYE_Name	2-[[2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetyl]amino]acetic acid
SMILES	c1cc(ccc1C(=O)c2ccc(n2C)CC(=O)NCC(=O)O)C
Canonical_SMILES	OC(=O)CNC(=O)Cc1ccc(n1C)C(=O)c1ccc(cc1)C
InChI	1/C17H18N2O4/c1-11-3-5-12(6-4-11)17(23)14-8-7-13(19(14)2)9-15(20)18-10-16(21)22/h3-8H,9-10H2,1-2H3,(H,18,20)(H,21,22)/f/h18,21H
InChI_3D	1S/C17H18N2O4/c1-11-3-5-12(6-4-11)17(23)14-8-7-13(19(14)2)9-15(20)18-10-16(21)22/h3-8H,9-10H2,1-2H3,(H,18,20)(H,21,22)
AuxInfo	1/1/N:14,15,3,4,1,2,6,5,16,17,8,7,10,9,12,13,11,19,18,21,22,23,20/E:(3,4)(5,6)(21,22)/F:14,15,3,4,1,2,6,5,16,17,8,7,10,9,12,13,11,19,18,21,23,22,20/E:(3,4)(5,6)/rA:41nCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d5;d6;s7s9;;;s8;;s10s12;s13;s9s10s15;s12s17;d11;d12;d13;s13;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s19;s23;/rC:-1.7894,-.3865,0;-2.9509,.9024,0;-2.5361,-1.0594,0;-3.6976,.2295,0;;1.0015,0,0;-2.0006,.591,0;-3.494,-.7548,0;-.3065,.9518,0;1.3133,.9518,0;-1.2577,1.2604,0;3.2163,1.5672,0;5.3285,3.1604,0;-4.2369,-1.4243,0;.4993,2.5426,0;2.2648,1.2595,0;4.377,2.8527,0;.5008,1.5426,0;3.4256,2.545,0;-1.466,2.2385,0;3.9585,.897,0;6.0707,2.4902,0;5.5378,4.1382,0;-1.3136,-.5401,0;-3.0543,1.3916,0;-2.4305,-1.5481,0;-4.1727,.3852,0;-.2944,-.4041,0;1.2949,-.4049,0;-3.9022,-1.7957,0;-4.5716,-1.0528,0;-4.6083,-1.759,0;.9993,2.5434,0;-.0007,2.5418,0;.4985,3.0426,0;2.1109,1.7352,0;2.4186,.7837,0;4.5309,2.377,0;4.2232,3.3285,0;3.0545,2.8801,0;6.0136,4.2921,0;
Duplicates	DB16088
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16088.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16088.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16088.sdf