CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07577 (7040)

Formula C₁₂H₁₄N₄

MW 214.27

InChIKey XREDUPOVEQDQQS-AONCVQJMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 2

Unbranched_Chain 2

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 1.57

logP 3.0328

PSA 77.82

MR 66.0498

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 43.78779

PM7_Total_Energy_ev -2407.95025

PM7_Electronic_Energy_ev -15788.95501

PM7_Dipole_Debye 1.4453

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.956

PM7_LUMO_Energy_ev 0.135

PM7_COSMO_Area_square_ang 243.65

PM7_COSMO_Volue_cubic_ang 266.14

PM7_Electron_Affinity_ev -0.135

PM7_Ionization_Energy_ev 8.956

PM7_Energy_Gap_ev 9.091

PM7_Global_Hardness_ev 4.5455

PM7_Global_Softness_ev 0.21999780002199978

PM7_Chemical_Potential_ev -4.4105

PM7_Electronigativity_ev 4.4105

PM7_Back_Donation_Energy_ev -1.136375

PM7_Electrophilicity_ev 2.1397547299527004

OPENEYE_Name 6-ethyl-5-phenyl-pyrimidine-2,4-diamine

SMILES c1ccc(cc1)c2c(nc(nc2N)N)CC

Canonical_SMILES CCc1nc(N)nc(c1c1ccccc1)N

InChI 1/C12H14N4/c1-2-9-10(8-6-4-3-5-7-8)11(13)16-12(14)15-9/h3-7H,2H2,1H3,(H4,13,14,15,16)/f/h13-14H2

InChI_3D 1S/C12H14N4/c1-2-9-10(8-6-4-3-5-7-8)11(13)16-12(14)15-9/h3-7H,2H2,1H3,(H4,13,14,15,16)

AuxInfo 1/1/N:11,12,1,2,3,4,5,6,8,7,9,10,15,16,13,14/E:(4,5)(6,7)/F:m/E:m/rA:30nCCCCCCCCCCCCNNNNHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;d7;s7;;;s8s11;s8d10;d9s10;s9;s10;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s15;s15;s16;s16;/rC:-3.254,-1.8847,0;-3.2583,-.8847,0;-2.3887,-2.386,0;-2.3885,-.3809,0;-1.5189,-1.8822,0;-1.5143,-.8771,0;;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-1.7349,2.0001,0;-.8675,1.5026,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;3.2529,1.8757,0;-3.6867,-2.1353,0;-3.692,-.6359,0;-2.3887,-2.886,0;-2.3906,.1191,0;-1.0863,-2.1329,0;-1.9837,1.5664,0;-1.4862,2.4338,0;-2.1687,2.2488,0;-.6187,1.9363,0;-1.1162,1.0689,0;1.3004,-1.7476,0;.4344,-1.7476,0;3.2543,2.3757,0;3.6852,1.6245,0;

Duplicates DB07577

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07577.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07577.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07577.sdf

Formula	C₁₂H₁₄N₄
MW	214.27
InChIKey	XREDUPOVEQDQQS-AONCVQJMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	2
Unbranched_Chain	2
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	1.57
logP	3.0328
PSA	77.82
MR	66.0498
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	43.78779
PM7_Total_Energy_ev	-2407.95025
PM7_Electronic_Energy_ev	-15788.95501
PM7_Dipole_Debye	1.4453
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.956
PM7_LUMO_Energy_ev	0.135
PM7_COSMO_Area_square_ang	243.65
PM7_COSMO_Volue_cubic_ang	266.14
PM7_Electron_Affinity_ev	-0.135
PM7_Ionization_Energy_ev	8.956
PM7_Energy_Gap_ev	9.091
PM7_Global_Hardness_ev	4.5455
PM7_Global_Softness_ev	0.21999780002199978
PM7_Chemical_Potential_ev	-4.4105
PM7_Electronigativity_ev	4.4105
PM7_Back_Donation_Energy_ev	-1.136375
PM7_Electrophilicity_ev	2.1397547299527004
OPENEYE_Name	6-ethyl-5-phenyl-pyrimidine-2,4-diamine
SMILES	c1ccc(cc1)c2c(nc(nc2N)N)CC
Canonical_SMILES	CCc1nc(N)nc(c1c1ccccc1)N
InChI	1/C12H14N4/c1-2-9-10(8-6-4-3-5-7-8)11(13)16-12(14)15-9/h3-7H,2H2,1H3,(H4,13,14,15,16)/f/h13-14H2
InChI_3D	1S/C12H14N4/c1-2-9-10(8-6-4-3-5-7-8)11(13)16-12(14)15-9/h3-7H,2H2,1H3,(H4,13,14,15,16)
AuxInfo	1/1/N:11,12,1,2,3,4,5,6,8,7,9,10,15,16,13,14/E:(4,5)(6,7)/F:m/E:m/rA:30nCCCCCCCCCCCCNNNNHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;d7;s7;;;s8s11;s8d10;d9s10;s9;s10;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s15;s15;s16;s16;/rC:-3.254,-1.8847,0;-3.2583,-.8847,0;-2.3887,-2.386,0;-2.3885,-.3809,0;-1.5189,-1.8822,0;-1.5143,-.8771,0;;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-1.7349,2.0001,0;-.8675,1.5026,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;3.2529,1.8757,0;-3.6867,-2.1353,0;-3.692,-.6359,0;-2.3887,-2.886,0;-2.3906,.1191,0;-1.0863,-2.1329,0;-1.9837,1.5664,0;-1.4862,2.4338,0;-2.1687,2.2488,0;-.6187,1.9363,0;-1.1162,1.0689,0;1.3004,-1.7476,0;.4344,-1.7476,0;3.2543,2.3757,0;3.6852,1.6245,0;
Duplicates	DB07577
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07577.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07577.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07577.sdf