CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111075_s0_t1 (12017)

Formula C₁₉H₂₁NO₅

MW 343.38

InChIKey IPRKZYXPJHISPI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.27

logP 2.9027

PSA 85.72

MR 92.9398

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -171.2508

PM7_Total_Energy_ev -4279.87885

PM7_Electronic_Energy_ev -33575.34993

PM7_Dipole_Debye 1.52788

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.669

PM7_LUMO_Energy_ev -0.863

PM7_COSMO_Area_square_ang 359.08

PM7_COSMO_Volue_cubic_ang 417.84

PM7_Electron_Affinity_ev 0.863

PM7_Ionization_Energy_ev 9.669

PM7_Energy_Gap_ev 8.806

PM7_Global_Hardness_ev 4.403

PM7_Global_Softness_ev 0.2271178741766977

PM7_Chemical_Potential_ev -5.266

PM7_Electronigativity_ev 5.266

PM7_Back_Donation_Energy_ev -1.10075

PM7_Electrophilicity_ev 3.1490751760163525

OPENEYE_Name diethyl 4-(hydroxymethyl)-2-methyl-6-phenyl-pyridine-3,5-dicarboxylate

SMILES c1ccc(cc1)c2c(c(c(c(n2)C)C(=O)OCC)CO)C(=O)OCC

Canonical_SMILES CCOC(=O)c1c(nc(c(c1CO)C(=O)OCC)C)c1ccccc1

InChI 1/C19H21NO5/c1-4-24-18(22)15-12(3)20-17(13-9-7-6-8-10-13)16(14(15)11-21)19(23)25-5-2/h6-10,21H,4-5,11H2,1-3H3

InChI_3D 1S/C19H21NO5/c1-4-24-18(22)15-12(3)20-17(13-9-7-6-8-10-13)16(14(15)11-21)19(23)25-5-2/h6-10,21H,4-5,11H2,1-3H3

AuxInfo 1/0/N:17,16,15,19,18,1,2,3,4,5,11,10,6,14,9,8,7,13,12,20,21,23,22,25,24/E:(7,8)(9,10)/rA:46nCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;d7;;s9;;s8;s9;s8d9s11;s10;;;s16;s17;s7d10;s11;d12;d13;s12s18;s13s19;s1;s2;s3;s4;s5;s11;s11;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s21;/rC:-4.1296,3.3733,0;-3.2665,3.8784,0;-4.1296,2.3733,0;-2.3945,3.3783,0;-3.2576,1.8732,0;-2.3856,2.3732,0;-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;0,-1,0;-1.7328,-.0038,0;1.7328,-.0038,0;;1.735,2.0001,0;-3.4619,-2.0063,0;4.3301,-.5075,0;-2.5966,-1.505,0;3.4648,-.0063,0;0,2.0104,0;0,-2,0;-2.5995,.495,0;1.7313,-1.0038,0;-1.7313,-1.0038,0;2.5995,.495,0;-4.5634,3.622,0;-3.2687,4.3784,0;-4.5622,2.1226,0;-1.963,3.6309,0;-3.2576,1.3732,0;.5,-1,0;-.5,-1,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;-3.7126,-1.5736,0;-3.2113,-2.4389,0;-3.8946,-2.2569,0;4.5808,-.0749,0;4.0795,-.9402,0;4.7628,-.7582,0;-2.346,-1.9377,0;-2.8473,-1.0724,0;3.2142,-.4389,0;3.7155,.4264,0;.433,-2.25,0;

Duplicates CHEMBL111075_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111075_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111075_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111075_s0_t1.sdf

Formula	C₁₉H₂₁NO₅
MW	343.38
InChIKey	IPRKZYXPJHISPI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.27
logP	2.9027
PSA	85.72
MR	92.9398
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-171.2508
PM7_Total_Energy_ev	-4279.87885
PM7_Electronic_Energy_ev	-33575.34993
PM7_Dipole_Debye	1.52788
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.669
PM7_LUMO_Energy_ev	-0.863
PM7_COSMO_Area_square_ang	359.08
PM7_COSMO_Volue_cubic_ang	417.84
PM7_Electron_Affinity_ev	0.863
PM7_Ionization_Energy_ev	9.669
PM7_Energy_Gap_ev	8.806
PM7_Global_Hardness_ev	4.403
PM7_Global_Softness_ev	0.2271178741766977
PM7_Chemical_Potential_ev	-5.266
PM7_Electronigativity_ev	5.266
PM7_Back_Donation_Energy_ev	-1.10075
PM7_Electrophilicity_ev	3.1490751760163525
OPENEYE_Name	diethyl 4-(hydroxymethyl)-2-methyl-6-phenyl-pyridine-3,5-dicarboxylate
SMILES	c1ccc(cc1)c2c(c(c(c(n2)C)C(=O)OCC)CO)C(=O)OCC
Canonical_SMILES	CCOC(=O)c1c(nc(c(c1CO)C(=O)OCC)C)c1ccccc1
InChI	1/C19H21NO5/c1-4-24-18(22)15-12(3)20-17(13-9-7-6-8-10-13)16(14(15)11-21)19(23)25-5-2/h6-10,21H,4-5,11H2,1-3H3
InChI_3D	1S/C19H21NO5/c1-4-24-18(22)15-12(3)20-17(13-9-7-6-8-10-13)16(14(15)11-21)19(23)25-5-2/h6-10,21H,4-5,11H2,1-3H3
AuxInfo	1/0/N:17,16,15,19,18,1,2,3,4,5,11,10,6,14,9,8,7,13,12,20,21,23,22,25,24/E:(7,8)(9,10)/rA:46nCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;d7;;s9;;s8;s9;s8d9s11;s10;;;s16;s17;s7d10;s11;d12;d13;s12s18;s13s19;s1;s2;s3;s4;s5;s11;s11;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s21;/rC:-4.1296,3.3733,0;-3.2665,3.8784,0;-4.1296,2.3733,0;-2.3945,3.3783,0;-3.2576,1.8732,0;-2.3856,2.3732,0;-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;0,-1,0;-1.7328,-.0038,0;1.7328,-.0038,0;;1.735,2.0001,0;-3.4619,-2.0063,0;4.3301,-.5075,0;-2.5966,-1.505,0;3.4648,-.0063,0;0,2.0104,0;0,-2,0;-2.5995,.495,0;1.7313,-1.0038,0;-1.7313,-1.0038,0;2.5995,.495,0;-4.5634,3.622,0;-3.2687,4.3784,0;-4.5622,2.1226,0;-1.963,3.6309,0;-3.2576,1.3732,0;.5,-1,0;-.5,-1,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;-3.7126,-1.5736,0;-3.2113,-2.4389,0;-3.8946,-2.2569,0;4.5808,-.0749,0;4.0795,-.9402,0;4.7628,-.7582,0;-2.346,-1.9377,0;-2.8473,-1.0724,0;3.2142,-.4389,0;3.7155,.4264,0;.433,-2.25,0;
Duplicates	CHEMBL111075_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111075_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111075_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111075_s0_t1.sdf