CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04847 (5189)

Formula C₁₉H₁₆N₂O₅

MW 352.35

InChIKey YOZBGTLTNGAVFU-MMRXBHCZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.41

logP 3.2464

PSA 108.75

MR 94.823

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -140.67262

PM7_Total_Energy_ev -4398.44878

PM7_Electronic_Energy_ev -31977.4316

PM7_Dipole_Debye 3.67788

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.899

PM7_LUMO_Energy_ev -1.215

PM7_COSMO_Area_square_ang 359.61

PM7_COSMO_Volue_cubic_ang 396.58

PM7_Electron_Affinity_ev 1.215

PM7_Ionization_Energy_ev 8.899

PM7_Energy_Gap_ev 7.684

PM7_Global_Hardness_ev 3.842

PM7_Global_Softness_ev 0.2602811035918792

PM7_Chemical_Potential_ev -5.057

PM7_Electronigativity_ev 5.057

PM7_Back_Donation_Energy_ev -0.9605

PM7_Electrophilicity_ev 3.328116736074961

OPENEYE_Name 2-[(4-hydroxy-1-methyl-7-phenoxy-isoquinoline-3-carbonyl)amino]acetic acid

SMILES c1ccc(cc1)Oc2ccc3c(c2)c(nc(c3O)C(=O)NCC(=O)O)C

Canonical_SMILES OC(=O)CNC(=O)c1nc(C)c2c(c1O)ccc(c2)Oc1ccccc1

InChI 1/C19H16N2O5/c1-11-15-9-13(26-12-5-3-2-4-6-12)7-8-14(15)18(24)17(21-11)19(25)20-10-16(22)23/h2-9,24H,10H2,1H3,(H,20,25)(H,22,23)/f/h20,22H

InChI_3D 1S/C19H16N2O5/c1-11-15-9-13(26-12-5-3-2-4-6-12)7-8-14(15)18(24)17(21-11)19(25)20-10-16(22)23/h2-9,24H,10H2,1H3,(H,20,25)(H,22,23)

AuxInfo 1/1/N:18,1,2,3,5,6,7,4,8,19,15,11,12,9,10,17,14,13,16,21,20,23,25,24,22,26/E:(3,4)(5,6)(22,23)/F:18,1,2,3,5,6,7,4,8,19,15,11,12,9,10,17,14,13,16,21,20,25,23,24,22,26/E:(3,4)(5,6)/rA:42nCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;s8d9;d5s6;s7d8;s9;d13;s10;s14;;s15;s17;s14d15;s16s19;d16;d17;s13;s17;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s19;s19;s21;s24;s25;/rC:-.8786,5.2667,0;-.0097,4.7718,0;-1.7447,4.7667,0;.8707,-.4993,0;-.0067,3.7666,0;-1.7417,3.7615,0;;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;-.8727,3.2563,0;0,1.0089,0;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;4.3437,-.5122,0;6.9389,-1.0267,0;2.6154,2.5125,0;6.0757,-.5219,0;3.4848,1.0014,0;5.2125,-.017,0;4.3381,-1.5121,0;6.9333,-2.0267,0;2.5983,-1.5053,0;7.8078,-.5316,0;-.8675,1.5063,0;-.8801,5.7667,0;.4222,5.0237,0;-2.1781,5.016,0;.8712,-.9993,0;.4278,3.5192,0;-2.1747,3.5115,0;-.4326,-.2506,0;.8707,2.0185,0;2.1154,2.514,0;2.6169,3.0125,0;3.1154,2.511,0;5.8233,-.9535,0;6.3282,-.0903,0;5.2153,.483,0;3.0299,-1.7577,0;8.2394,-.784,0;

Duplicates DB04847

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04847.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04847.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04847.sdf

Formula	C₁₉H₁₆N₂O₅
MW	352.35
InChIKey	YOZBGTLTNGAVFU-MMRXBHCZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.41
logP	3.2464
PSA	108.75
MR	94.823
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-140.67262
PM7_Total_Energy_ev	-4398.44878
PM7_Electronic_Energy_ev	-31977.4316
PM7_Dipole_Debye	3.67788
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.899
PM7_LUMO_Energy_ev	-1.215
PM7_COSMO_Area_square_ang	359.61
PM7_COSMO_Volue_cubic_ang	396.58
PM7_Electron_Affinity_ev	1.215
PM7_Ionization_Energy_ev	8.899
PM7_Energy_Gap_ev	7.684
PM7_Global_Hardness_ev	3.842
PM7_Global_Softness_ev	0.2602811035918792
PM7_Chemical_Potential_ev	-5.057
PM7_Electronigativity_ev	5.057
PM7_Back_Donation_Energy_ev	-0.9605
PM7_Electrophilicity_ev	3.328116736074961
OPENEYE_Name	2-[(4-hydroxy-1-methyl-7-phenoxy-isoquinoline-3-carbonyl)amino]acetic acid
SMILES	c1ccc(cc1)Oc2ccc3c(c2)c(nc(c3O)C(=O)NCC(=O)O)C
Canonical_SMILES	OC(=O)CNC(=O)c1nc(C)c2c(c1O)ccc(c2)Oc1ccccc1
InChI	1/C19H16N2O5/c1-11-15-9-13(26-12-5-3-2-4-6-12)7-8-14(15)18(24)17(21-11)19(25)20-10-16(22)23/h2-9,24H,10H2,1H3,(H,20,25)(H,22,23)/f/h20,22H
InChI_3D	1S/C19H16N2O5/c1-11-15-9-13(26-12-5-3-2-4-6-12)7-8-14(15)18(24)17(21-11)19(25)20-10-16(22)23/h2-9,24H,10H2,1H3,(H,20,25)(H,22,23)
AuxInfo	1/1/N:18,1,2,3,5,6,7,4,8,19,15,11,12,9,10,17,14,13,16,21,20,23,25,24,22,26/E:(3,4)(5,6)(22,23)/F:18,1,2,3,5,6,7,4,8,19,15,11,12,9,10,17,14,13,16,21,20,25,23,24,22,26/E:(3,4)(5,6)/rA:42nCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;s8d9;d5s6;s7d8;s9;d13;s10;s14;;s15;s17;s14d15;s16s19;d16;d17;s13;s17;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s19;s19;s21;s24;s25;/rC:-.8786,5.2667,0;-.0097,4.7718,0;-1.7447,4.7667,0;.8707,-.4993,0;-.0067,3.7666,0;-1.7417,3.7615,0;;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;-.8727,3.2563,0;0,1.0089,0;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;4.3437,-.5122,0;6.9389,-1.0267,0;2.6154,2.5125,0;6.0757,-.5219,0;3.4848,1.0014,0;5.2125,-.017,0;4.3381,-1.5121,0;6.9333,-2.0267,0;2.5983,-1.5053,0;7.8078,-.5316,0;-.8675,1.5063,0;-.8801,5.7667,0;.4222,5.0237,0;-2.1781,5.016,0;.8712,-.9993,0;.4278,3.5192,0;-2.1747,3.5115,0;-.4326,-.2506,0;.8707,2.0185,0;2.1154,2.514,0;2.6169,3.0125,0;3.1154,2.511,0;5.8233,-.9535,0;6.3282,-.0903,0;5.2153,.483,0;3.0299,-1.7577,0;8.2394,-.784,0;
Duplicates	DB04847
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04847.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04847.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04847.sdf