CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08317 (7902)

Formula C₁₅H₁₄N₄

MW 250.3

InChIKey HUCOXWPHDFINIW-KARVIEMNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.55

logP 3.932

PSA 77.82

MR 78.7488

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 76.59083

PM7_Total_Energy_ev -2775.79094

PM7_Electronic_Energy_ev -19184.34175

PM7_Dipole_Debye 2.78855

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.475

PM7_LUMO_Energy_ev -0.731

PM7_COSMO_Area_square_ang 271.87

PM7_COSMO_Volue_cubic_ang 297.76

PM7_Electron_Affinity_ev 0.731

PM7_Ionization_Energy_ev 8.475

PM7_Energy_Gap_ev 7.744

PM7_Global_Hardness_ev 3.872

PM7_Global_Softness_ev 0.25826446280991733

PM7_Chemical_Potential_ev -4.603

PM7_Electronigativity_ev 4.603

PM7_Back_Donation_Energy_ev -0.968

PM7_Electrophilicity_ev 2.736003228305785

OPENEYE_Name 5-methyl-6-phenyl-quinazoline-2,4-diamine

SMILES c1ccc(cc1)c2ccc3c(c2C)c(nc(n3)N)N

Canonical_SMILES Nc1nc(N)c2c(n1)ccc(c2C)c1ccccc1

InChI 1/C15H14N4/c1-9-11(10-5-3-2-4-6-10)7-8-12-13(9)14(16)19-15(17)18-12/h2-8H,1H3,(H4,16,17,18,19)/f/h16-17H2

InChI_3D 1S/C15H14N4/c1-9-11(10-5-3-2-4-6-10)7-8-12-13(9)14(16)19-15(17)18-12/h2-8H,1H3,(H4,16,17,18,19)

AuxInfo 1/1/N:15,1,2,3,4,5,6,7,11,9,10,12,8,13,14,18,19,16,17/E:(3,4)(5,6)/F:m/E:m/rA:33nCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6s9;s8d10;s7d8;s8;;s11;s12d14;d13s14;s13;s14;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s18;s18;s19;s19;/rC:-3.2538,-1.885,0;-3.2582,-.8849,0;-2.3885,-2.3862,0;-2.3884,-.3811,0;-1.5187,-1.8824,0;0,1.0056,0;.8679,1.5135,0;1.7371,0,0;-1.5143,-.8772,0;;.8679,-.4977,0;1.7358,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;.8676,-1.4977,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-2.2489,0;4.3394,1.5082,0;-3.6865,-2.1356,0;-3.692,-.6362,0;-2.3885,-2.8862,0;-2.3906,.1189,0;-1.0861,-2.133,0;-.4337,1.2543,0;.8679,2.0135,0;.3676,-1.4975,0;.8674,-1.9977,0;1.3676,-1.4979,0;3.0367,-2.4989,0;2.1706,-2.4989,0;4.7725,1.2583,0;4.3392,2.0082,0;

Duplicates DB08317

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08317.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08317.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08317.sdf

Formula	C₁₅H₁₄N₄
MW	250.3
InChIKey	HUCOXWPHDFINIW-KARVIEMNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.55
logP	3.932
PSA	77.82
MR	78.7488
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	76.59083
PM7_Total_Energy_ev	-2775.79094
PM7_Electronic_Energy_ev	-19184.34175
PM7_Dipole_Debye	2.78855
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.475
PM7_LUMO_Energy_ev	-0.731
PM7_COSMO_Area_square_ang	271.87
PM7_COSMO_Volue_cubic_ang	297.76
PM7_Electron_Affinity_ev	0.731
PM7_Ionization_Energy_ev	8.475
PM7_Energy_Gap_ev	7.744
PM7_Global_Hardness_ev	3.872
PM7_Global_Softness_ev	0.25826446280991733
PM7_Chemical_Potential_ev	-4.603
PM7_Electronigativity_ev	4.603
PM7_Back_Donation_Energy_ev	-0.968
PM7_Electrophilicity_ev	2.736003228305785
OPENEYE_Name	5-methyl-6-phenyl-quinazoline-2,4-diamine
SMILES	c1ccc(cc1)c2ccc3c(c2C)c(nc(n3)N)N
Canonical_SMILES	Nc1nc(N)c2c(n1)ccc(c2C)c1ccccc1
InChI	1/C15H14N4/c1-9-11(10-5-3-2-4-6-10)7-8-12-13(9)14(16)19-15(17)18-12/h2-8H,1H3,(H4,16,17,18,19)/f/h16-17H2
InChI_3D	1S/C15H14N4/c1-9-11(10-5-3-2-4-6-10)7-8-12-13(9)14(16)19-15(17)18-12/h2-8H,1H3,(H4,16,17,18,19)
AuxInfo	1/1/N:15,1,2,3,4,5,6,7,11,9,10,12,8,13,14,18,19,16,17/E:(3,4)(5,6)/F:m/E:m/rA:33nCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6s9;s8d10;s7d8;s8;;s11;s12d14;d13s14;s13;s14;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s18;s18;s19;s19;/rC:-3.2538,-1.885,0;-3.2582,-.8849,0;-2.3885,-2.3862,0;-2.3884,-.3811,0;-1.5187,-1.8824,0;0,1.0056,0;.8679,1.5135,0;1.7371,0,0;-1.5143,-.8772,0;;.8679,-.4977,0;1.7358,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;.8676,-1.4977,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-2.2489,0;4.3394,1.5082,0;-3.6865,-2.1356,0;-3.692,-.6362,0;-2.3885,-2.8862,0;-2.3906,.1189,0;-1.0861,-2.133,0;-.4337,1.2543,0;.8679,2.0135,0;.3676,-1.4975,0;.8674,-1.9977,0;1.3676,-1.4979,0;3.0367,-2.4989,0;2.1706,-2.4989,0;4.7725,1.2583,0;4.3392,2.0082,0;
Duplicates	DB08317
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08317.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08317.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08317.sdf