CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07267 (6676)

Formula C₁₉H₁₅N₅

MW 313.36

InChIKey JONFDFIXMPXTRH-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.7

logP 4.2118

PSA 63.59

MR 95.0737

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 133.97241

PM7_Total_Energy_ev -3465.53235

PM7_Electronic_Energy_ev -26131.33013

PM7_Dipole_Debye 2.84358

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.982

PM7_LUMO_Energy_ev -1.424

PM7_COSMO_Area_square_ang 337.25

PM7_COSMO_Volue_cubic_ang 370.28

PM7_Electron_Affinity_ev 1.424

PM7_Ionization_Energy_ev 8.982

PM7_Energy_Gap_ev 7.558

PM7_Global_Hardness_ev 3.779

PM7_Global_Softness_ev 0.2646202699126753

PM7_Chemical_Potential_ev -5.203

PM7_Electronigativity_ev 5.203

PM7_Back_Donation_Energy_ev -0.94475

PM7_Electrophilicity_ev 3.5817953162212226

OPENEYE_Name 2-(6-methyl-2-pyridyl)-~{N}-(4-pyridyl)quinazolin-4-amine

SMILES c1ccc2c(c1)c(nc(n2)c3cccc(n3)C)Nc4ccncc4

Canonical_SMILES Cc1cccc(n1)c1nc(Nc2ccncc2)c2c(n1)cccc2

InChI 1/C19H15N5/c1-13-5-4-8-17(21-13)19-23-16-7-3-2-6-15(16)18(24-19)22-14-9-11-20-12-10-14/h2-12H,1H3,(H,20,22,23,24)/f/h22H

InChI_3D 1S/C19H15N5/c1-13-5-4-8-17(21-13)19-23-16-7-3-2-6-15(16)18(24-19)22-14-9-11-20-12-10-14/h2-12H,1H3,(H,20,22,23,24)

AuxInfo 1/1/N:19,1,2,3,7,4,5,6,8,9,10,11,16,14,12,13,15,17,18,20,22,24,21,23/E:(9,10)(11,12)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;;d8;s9;d4;d5s12;s8d9;s6;d7;s12;s15;s16;s10d11;s13d18;d15s16;d17s18;s14s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s24;/rC:;0,1.0056,0;5.202,3.0137,0;.8679,-.4977,0;.8679,1.5135,0;4.3361,2.5134,0;6.0711,2.519,0;3.4667,-2.999,0;4.3343,-1.4965,0;4.3372,-3.5017,0;5.2048,-1.9992,0;1.7371,0,0;1.7358,1.0056,0;3.4697,-1.999,0;4.3394,1.5082,0;6.0744,1.5138,0;2.6038,-.4989,0;3.4735,1.0079,0;6.9435,1.0192,0;5.2107,-3.0043,0;2.6012,1.5123,0;5.2085,1.0033,0;3.4748,.0023,0;2.6037,-1.4989,0;-.4326,-.2506,0;-.4337,1.2543,0;5.2003,3.5137,0;.8677,-.9977,0;.8679,2.0135,0;3.9026,2.7626,0;6.5029,2.7711,0;3.0333,-3.2483,0;4.3337,-.9965,0;4.3357,-4.0017,0;5.6371,-1.7479,0;6.6962,.5847,0;7.1908,1.4538,0;7.378,.7719,0;2.1707,-1.7489,0;

Duplicates DB07267

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07267.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07267.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07267.sdf

Formula	C₁₉H₁₅N₅
MW	313.36
InChIKey	JONFDFIXMPXTRH-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.7
logP	4.2118
PSA	63.59
MR	95.0737
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	133.97241
PM7_Total_Energy_ev	-3465.53235
PM7_Electronic_Energy_ev	-26131.33013
PM7_Dipole_Debye	2.84358
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.982
PM7_LUMO_Energy_ev	-1.424
PM7_COSMO_Area_square_ang	337.25
PM7_COSMO_Volue_cubic_ang	370.28
PM7_Electron_Affinity_ev	1.424
PM7_Ionization_Energy_ev	8.982
PM7_Energy_Gap_ev	7.558
PM7_Global_Hardness_ev	3.779
PM7_Global_Softness_ev	0.2646202699126753
PM7_Chemical_Potential_ev	-5.203
PM7_Electronigativity_ev	5.203
PM7_Back_Donation_Energy_ev	-0.94475
PM7_Electrophilicity_ev	3.5817953162212226
OPENEYE_Name	2-(6-methyl-2-pyridyl)-~{N}-(4-pyridyl)quinazolin-4-amine
SMILES	c1ccc2c(c1)c(nc(n2)c3cccc(n3)C)Nc4ccncc4
Canonical_SMILES	Cc1cccc(n1)c1nc(Nc2ccncc2)c2c(n1)cccc2
InChI	1/C19H15N5/c1-13-5-4-8-17(21-13)19-23-16-7-3-2-6-15(16)18(24-19)22-14-9-11-20-12-10-14/h2-12H,1H3,(H,20,22,23,24)/f/h22H
InChI_3D	1S/C19H15N5/c1-13-5-4-8-17(21-13)19-23-16-7-3-2-6-15(16)18(24-19)22-14-9-11-20-12-10-14/h2-12H,1H3,(H,20,22,23,24)
AuxInfo	1/1/N:19,1,2,3,7,4,5,6,8,9,10,11,16,14,12,13,15,17,18,20,22,24,21,23/E:(9,10)(11,12)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;;d8;s9;d4;d5s12;s8d9;s6;d7;s12;s15;s16;s10d11;s13d18;d15s16;d17s18;s14s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s24;/rC:;0,1.0056,0;5.202,3.0137,0;.8679,-.4977,0;.8679,1.5135,0;4.3361,2.5134,0;6.0711,2.519,0;3.4667,-2.999,0;4.3343,-1.4965,0;4.3372,-3.5017,0;5.2048,-1.9992,0;1.7371,0,0;1.7358,1.0056,0;3.4697,-1.999,0;4.3394,1.5082,0;6.0744,1.5138,0;2.6038,-.4989,0;3.4735,1.0079,0;6.9435,1.0192,0;5.2107,-3.0043,0;2.6012,1.5123,0;5.2085,1.0033,0;3.4748,.0023,0;2.6037,-1.4989,0;-.4326,-.2506,0;-.4337,1.2543,0;5.2003,3.5137,0;.8677,-.9977,0;.8679,2.0135,0;3.9026,2.7626,0;6.5029,2.7711,0;3.0333,-3.2483,0;4.3337,-.9965,0;4.3357,-4.0017,0;5.6371,-1.7479,0;6.6962,.5847,0;7.1908,1.4538,0;7.378,.7719,0;2.1707,-1.7489,0;
Duplicates	DB07267
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07267.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07267.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07267.sdf