CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112201 (13362)

Formula C₁₆H₁₈N₂O₄

MW 302.33

InChIKey QLDFVHUXNLWSKS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.57

logP 2.6814

PSA 62.7

MR 83.37

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.27201

PM7_Total_Energy_ev -3758.87791

PM7_Electronic_Energy_ev -27020.67436

PM7_Dipole_Debye 4.38831

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.923

PM7_LUMO_Energy_ev -0.695

PM7_COSMO_Area_square_ang 318.5

PM7_COSMO_Volue_cubic_ang 363.86

PM7_Electron_Affinity_ev 0.695

PM7_Ionization_Energy_ev 8.923

PM7_Energy_Gap_ev 8.228

PM7_Global_Hardness_ev 4.114

PM7_Global_Softness_ev 0.24307243558580457

PM7_Chemical_Potential_ev -4.809

PM7_Electronigativity_ev 4.809

PM7_Back_Donation_Energy_ev -1.0285

PM7_Electrophilicity_ev 2.8107050315994164

OPENEYE_Name 5-methoxy-2-[(~{Z})-2-(3,4,5-trimethoxyphenyl)vinyl]pyrimidine

SMILES c1c(cc(c(c1OC)OC)OC)C=Cc2ncc(cn2)OC

Canonical_SMILES COc1cnc(nc1)/C=Cc1cc(OC)c(c(c1)OC)OC

InChI 1/C16H18N2O4/c1-19-12-9-17-15(18-10-12)6-5-11-7-13(20-2)16(22-4)14(8-11)21-3/h5-10H,1-4H3

InChI_3D 1S/C16H18N2O4/c1-19-12-9-17-15(18-10-12)6-5-11-7-13(20-2)16(22-4)14(8-11)21-3/h5-10H,1-4H3/b6-5-

AuxInfo 1/0/N:15,13,14,16,11,12,1,2,3,4,5,8,6,7,10,9,17,18,21,19,20,22/E:(2,3)(7,8)(9,10)(13,14)(17,18)(20,21)/rA:40nCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;s1;d2;d3s4;d6s7;;s5;s10w11;;;;;s3d10;d4s10;s6s13;s7s14;s8s15;s9s16;s1;s2;s3;s4;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:4.3358,2.4951,0;3.4726,4.0001,0;0,1.0051,0;.8674,-.4976,0;3.4726,3.0001,0;5.2077,2.9951,0;4.3446,4.5002,0;;5.2166,4.0003,0;1.7348,1.0051,0;2.6052,2.5026,0;2.6023,1.5026,0;6.065,1.4901,0;5.2105,6.0003,0;-2.381,-.3783,0;6.9486,3.9952,0;.8674,1.5126,0;1.7348,0,0;6.0708,2.4901,0;4.3445,5.5002,0;-1.5143,-.8771,0;6.084,4.4977,0;4.3336,1.9951,0;3.04,4.2507,0;-.4337,1.2538,0;.8674,-.9976,0;2.1729,2.7538,0;3.0346,1.2513,0;5.565,1.493,0;6.565,1.4872,0;6.0621,.9901,0;5.4605,5.5673,0;4.9605,6.4332,0;5.6435,6.2503,0;-2.6305,-.8117,0;-2.1316,.0551,0;-2.8144,-.1289,0;6.6974,3.563,0;7.1999,4.4275,0;7.3809,3.744,0;

Duplicates CHEMBL112201

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112201.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112201.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112201.sdf

Formula	C₁₆H₁₈N₂O₄
MW	302.33
InChIKey	QLDFVHUXNLWSKS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.57
logP	2.6814
PSA	62.7
MR	83.37
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.27201
PM7_Total_Energy_ev	-3758.87791
PM7_Electronic_Energy_ev	-27020.67436
PM7_Dipole_Debye	4.38831
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.923
PM7_LUMO_Energy_ev	-0.695
PM7_COSMO_Area_square_ang	318.5
PM7_COSMO_Volue_cubic_ang	363.86
PM7_Electron_Affinity_ev	0.695
PM7_Ionization_Energy_ev	8.923
PM7_Energy_Gap_ev	8.228
PM7_Global_Hardness_ev	4.114
PM7_Global_Softness_ev	0.24307243558580457
PM7_Chemical_Potential_ev	-4.809
PM7_Electronigativity_ev	4.809
PM7_Back_Donation_Energy_ev	-1.0285
PM7_Electrophilicity_ev	2.8107050315994164
OPENEYE_Name	5-methoxy-2-[(~{Z})-2-(3,4,5-trimethoxyphenyl)vinyl]pyrimidine
SMILES	c1c(cc(c(c1OC)OC)OC)C=Cc2ncc(cn2)OC
Canonical_SMILES	COc1cnc(nc1)/C=Cc1cc(OC)c(c(c1)OC)OC
InChI	1/C16H18N2O4/c1-19-12-9-17-15(18-10-12)6-5-11-7-13(20-2)16(22-4)14(8-11)21-3/h5-10H,1-4H3
InChI_3D	1S/C16H18N2O4/c1-19-12-9-17-15(18-10-12)6-5-11-7-13(20-2)16(22-4)14(8-11)21-3/h5-10H,1-4H3/b6-5-
AuxInfo	1/0/N:15,13,14,16,11,12,1,2,3,4,5,8,6,7,10,9,17,18,21,19,20,22/E:(2,3)(7,8)(9,10)(13,14)(17,18)(20,21)/rA:40nCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;s1;d2;d3s4;d6s7;;s5;s10w11;;;;;s3d10;d4s10;s6s13;s7s14;s8s15;s9s16;s1;s2;s3;s4;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:4.3358,2.4951,0;3.4726,4.0001,0;0,1.0051,0;.8674,-.4976,0;3.4726,3.0001,0;5.2077,2.9951,0;4.3446,4.5002,0;;5.2166,4.0003,0;1.7348,1.0051,0;2.6052,2.5026,0;2.6023,1.5026,0;6.065,1.4901,0;5.2105,6.0003,0;-2.381,-.3783,0;6.9486,3.9952,0;.8674,1.5126,0;1.7348,0,0;6.0708,2.4901,0;4.3445,5.5002,0;-1.5143,-.8771,0;6.084,4.4977,0;4.3336,1.9951,0;3.04,4.2507,0;-.4337,1.2538,0;.8674,-.9976,0;2.1729,2.7538,0;3.0346,1.2513,0;5.565,1.493,0;6.565,1.4872,0;6.0621,.9901,0;5.4605,5.5673,0;4.9605,6.4332,0;5.6435,6.2503,0;-2.6305,-.8117,0;-2.1316,.0551,0;-2.8144,-.1289,0;6.6974,3.563,0;7.1999,4.4275,0;7.3809,3.744,0;
Duplicates	CHEMBL112201
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112201.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112201.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112201.sdf