CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08218_p0 (7785)

Formula C₁₉H₁₅N₇O₂

MW 373.37

InChIKey PLQVWKCQWFFUFJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 3.03

logP 2.5803

PSA 113.61

MR 114.618

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 177.89099

PM7_Total_Energy_ev -4423.65359

PM7_Electronic_Energy_ev -35850.90054

PM7_Dipole_Debye 12.01613

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.477

PM7_LUMO_Energy_ev -1.718

PM7_COSMO_Area_square_ang 351.6

PM7_COSMO_Volue_cubic_ang 436.3

PM7_Electron_Affinity_ev 1.718

PM7_Ionization_Energy_ev 9.477

PM7_Energy_Gap_ev 7.759

PM7_Global_Hardness_ev 3.8795

PM7_Global_Softness_ev 0.2577651759247326

PM7_Chemical_Potential_ev -5.5975

PM7_Electronigativity_ev 5.5975

PM7_Back_Donation_Energy_ev -0.969875

PM7_Electrophilicity_ev 4.0381500515530355

OPENEYE_Name (~{Z})-~{N}-(3-nitrophenyl)-4-[3-(1,2,4-triazol-1-ylmethyl)phenyl]-5~{H}-pyrimidin-2-imine

SMILES c1cc(cc(c1)Cn2cncn2)C3=NC(=Nc4cccc(c4)N(=O)=O)N=CC3

Canonical_SMILES O=N(=O)c1cccc(c1)/N=C1/N=CCC(=N1)c1cccc(c1)Cn1cncn1

InChI 1/C19H15N7O2/c27-26(28)17-6-2-5-16(10-17)23-19-21-8-7-18(24-19)15-4-1-3-14(9-15)11-25-13-20-12-22-25/h1-6,8-10,12-13H,7,11H2

InChI_3D 1S/C19H15N7O2/c27-26(28)17-6-2-5-16(10-17)23-19-21-8-7-18(24-19)15-4-1-3-14(9-15)11-25-13-20-12-22-25/h1-6,8-10,12-13H,7,11H2/b23-19-

AuxInfo 1/0/N:1,2,4,3,5,6,18,15,7,8,19,9,10,12,11,13,14,16,17,20,22,21,24,23,25,26,27,28/E:(27,28)/CRV:26.5/rA:43nCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;;;s3d7;d4s7;s5d8;d6s8;;s11;;s15s16;s12;s9d10;d9;d15s17;d16s17;s13w17;s10s19s21;s14;d26;d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s18;s18;s19;s19;/rC:1.7371,-2.9989,0;5.2018,.9976,0;1.7327,-1.9989,0;.8673,-3.5028,0;4.3351,1.4963,0;5.2004,-.0076,0;-.0024,-2.0015,0;3.4654,-.0051,0;-2.8231,-5.2139,0;-2.6527,-3.6053,0;.8674,-1.4976,0;-.0069,-3.0066,0;3.4668,1.0001,0;4.3322,-.5141,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;;-.8722,-3.5079,0;-3.3238,-4.3466,0;-1.8429,-5.0081,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;-1.7375,-4.0091,0;4.3307,-1.5141,0;5.196,-2.0153,0;3.464,-2.0128,0;2.1708,-3.2476,0;5.6349,1.2476,0;2.1654,-1.7482,0;.8695,-4.0028,0;4.3358,1.9963,0;5.6338,-.2569,0;-.435,-1.7508,0;3.0313,-.2532,0;-3.0271,-5.6705,0;-2.7569,-3.1163,0;-.4337,1.2538,0;-.1701,-.4702,0;-.4925,.0864,0;-.6215,-3.9405,0;-1.1228,-3.0752,0;

Duplicates DB08218_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08218_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08218_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08218_p0.sdf

Formula	C₁₉H₁₅N₇O₂
MW	373.37
InChIKey	PLQVWKCQWFFUFJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	3.03
logP	2.5803
PSA	113.61
MR	114.618
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	177.89099
PM7_Total_Energy_ev	-4423.65359
PM7_Electronic_Energy_ev	-35850.90054
PM7_Dipole_Debye	12.01613
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.477
PM7_LUMO_Energy_ev	-1.718
PM7_COSMO_Area_square_ang	351.6
PM7_COSMO_Volue_cubic_ang	436.3
PM7_Electron_Affinity_ev	1.718
PM7_Ionization_Energy_ev	9.477
PM7_Energy_Gap_ev	7.759
PM7_Global_Hardness_ev	3.8795
PM7_Global_Softness_ev	0.2577651759247326
PM7_Chemical_Potential_ev	-5.5975
PM7_Electronigativity_ev	5.5975
PM7_Back_Donation_Energy_ev	-0.969875
PM7_Electrophilicity_ev	4.0381500515530355
OPENEYE_Name	(~{Z})-~{N}-(3-nitrophenyl)-4-[3-(1,2,4-triazol-1-ylmethyl)phenyl]-5~{H}-pyrimidin-2-imine
SMILES	c1cc(cc(c1)Cn2cncn2)C3=NC(=Nc4cccc(c4)N(=O)=O)N=CC3
Canonical_SMILES	O=N(=O)c1cccc(c1)/N=C1/N=CCC(=N1)c1cccc(c1)Cn1cncn1
InChI	1/C19H15N7O2/c27-26(28)17-6-2-5-16(10-17)23-19-21-8-7-18(24-19)15-4-1-3-14(9-15)11-25-13-20-12-22-25/h1-6,8-10,12-13H,7,11H2
InChI_3D	1S/C19H15N7O2/c27-26(28)17-6-2-5-16(10-17)23-19-21-8-7-18(24-19)15-4-1-3-14(9-15)11-25-13-20-12-22-25/h1-6,8-10,12-13H,7,11H2/b23-19-
AuxInfo	1/0/N:1,2,4,3,5,6,18,15,7,8,19,9,10,12,11,13,14,16,17,20,22,21,24,23,25,26,27,28/E:(27,28)/CRV:26.5/rA:43nCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;;;s3d7;d4s7;s5d8;d6s8;;s11;;s15s16;s12;s9d10;d9;d15s17;d16s17;s13w17;s10s19s21;s14;d26;d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s18;s18;s19;s19;/rC:1.7371,-2.9989,0;5.2018,.9976,0;1.7327,-1.9989,0;.8673,-3.5028,0;4.3351,1.4963,0;5.2004,-.0076,0;-.0024,-2.0015,0;3.4654,-.0051,0;-2.8231,-5.2139,0;-2.6527,-3.6053,0;.8674,-1.4976,0;-.0069,-3.0066,0;3.4668,1.0001,0;4.3322,-.5141,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;;-.8722,-3.5079,0;-3.3238,-4.3466,0;-1.8429,-5.0081,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;-1.7375,-4.0091,0;4.3307,-1.5141,0;5.196,-2.0153,0;3.464,-2.0128,0;2.1708,-3.2476,0;5.6349,1.2476,0;2.1654,-1.7482,0;.8695,-4.0028,0;4.3358,1.9963,0;5.6338,-.2569,0;-.435,-1.7508,0;3.0313,-.2532,0;-3.0271,-5.6705,0;-2.7569,-3.1163,0;-.4337,1.2538,0;-.1701,-.4702,0;-.4925,.0864,0;-.6215,-3.9405,0;-1.1228,-3.0752,0;
Duplicates	DB08218_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08218_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08218_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08218_p0.sdf