CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07862 (7363)

Formula C₁₅H₁₉N₅

MW 269.35

InChIKey GCPJCLJGTVTGRF-KARVIEMNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.54

logP 4.2724

PSA 82.75

MR 84.3328

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 55.59743

PM7_Total_Energy_ev -3029.84864

PM7_Electronic_Energy_ev -22767.47889

PM7_Dipole_Debye 4.30646

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.12

PM7_LUMO_Energy_ev -0.582

PM7_COSMO_Area_square_ang 292.75

PM7_COSMO_Volue_cubic_ang 332.39

PM7_Electron_Affinity_ev 0.582

PM7_Ionization_Energy_ev 8.12

PM7_Energy_Gap_ev 7.538

PM7_Global_Hardness_ev 3.769

PM7_Global_Softness_ev 0.26532236667551073

PM7_Chemical_Potential_ev -4.351

PM7_Electronigativity_ev 4.351

PM7_Back_Donation_Energy_ev -0.94225

PM7_Electrophilicity_ev 2.511435526664898

OPENEYE_Name 7-(1-ethylpropyl)pyrrolo[3,2-f]quinazoline-1,3-diamine

SMILES c1cc2c(ccn2C(CC)CC)c3c1nc(nc3N)N

Canonical_SMILES CCC(n1ccc2c1ccc1c2c(N)nc(n1)N)CC

InChI 1/C15H19N5/c1-3-9(4-2)20-8-7-10-12(20)6-5-11-13(10)14(16)19-15(17)18-11/h5-9H,3-4H2,1-2H3,(H4,16,17,18,19)/f/h16-17H2

InChI_3D 1S/C15H19N5/c1-3-9(4-2)20-8-7-10-12(20)6-5-11-13(10)14(16)19-15(17)18-11/h5-9H,3-4H2,1-2H3,(H4,16,17,18,19)

AuxInfo 1/1/N:11,12,13,14,1,2,3,4,15,5,7,8,6,9,10,19,20,16,17,18/E:(1,2)(3,4)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s3;s5;s1d6;s2d5;s6;;;;s11;s12;s13s14;s7d10;d9s10;s4s8s15;s9;s10;s1;s2;s3;s4;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s19;s19;s20;s20;/rC:2.6038,-.4989,0;3.4748,.0022,0;2.814,2.4976,0;3.817,2.5999,0;2.6012,1.5124,0;1.7358,1.0056,0;1.7371,0,0;3.4726,1.0054,0;.8679,1.5134,0;;7.8895,.8857,0;6.3568,3.2629,0;6.912,1.0968,0;6.1457,2.2854,0;5.9345,1.308,0;.8679,-.4978,0;0,1.0056,0;4.224,1.6775,0;.8679,2.5134,0;-.8653,-.5012,0;2.6037,-.9989,0;3.9079,-.2477,0;2.4806,2.8702,0;4.0684,3.0321,0;7.7839,.397,0;7.995,1.3744,0;8.3782,.7801,0;5.8681,3.3685,0;6.8456,3.1573,0;6.4624,3.7516,0;7.0176,1.5856,0;6.8064,.6081,0;6.6344,2.1799,0;5.657,2.391,0;5.829,.8193,0;.4349,2.7634,0;1.3009,2.7634,0;-.8646,-1.0012,0;-1.2987,-.2518,0;

Duplicates DB07862

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07862.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07862.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07862.sdf

Formula	C₁₅H₁₉N₅
MW	269.35
InChIKey	GCPJCLJGTVTGRF-KARVIEMNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.54
logP	4.2724
PSA	82.75
MR	84.3328
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	55.59743
PM7_Total_Energy_ev	-3029.84864
PM7_Electronic_Energy_ev	-22767.47889
PM7_Dipole_Debye	4.30646
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.12
PM7_LUMO_Energy_ev	-0.582
PM7_COSMO_Area_square_ang	292.75
PM7_COSMO_Volue_cubic_ang	332.39
PM7_Electron_Affinity_ev	0.582
PM7_Ionization_Energy_ev	8.12
PM7_Energy_Gap_ev	7.538
PM7_Global_Hardness_ev	3.769
PM7_Global_Softness_ev	0.26532236667551073
PM7_Chemical_Potential_ev	-4.351
PM7_Electronigativity_ev	4.351
PM7_Back_Donation_Energy_ev	-0.94225
PM7_Electrophilicity_ev	2.511435526664898
OPENEYE_Name	7-(1-ethylpropyl)pyrrolo[3,2-f]quinazoline-1,3-diamine
SMILES	c1cc2c(ccn2C(CC)CC)c3c1nc(nc3N)N
Canonical_SMILES	CCC(n1ccc2c1ccc1c2c(N)nc(n1)N)CC
InChI	1/C15H19N5/c1-3-9(4-2)20-8-7-10-12(20)6-5-11-13(10)14(16)19-15(17)18-11/h5-9H,3-4H2,1-2H3,(H4,16,17,18,19)/f/h16-17H2
InChI_3D	1S/C15H19N5/c1-3-9(4-2)20-8-7-10-12(20)6-5-11-13(10)14(16)19-15(17)18-11/h5-9H,3-4H2,1-2H3,(H4,16,17,18,19)
AuxInfo	1/1/N:11,12,13,14,1,2,3,4,15,5,7,8,6,9,10,19,20,16,17,18/E:(1,2)(3,4)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s3;s5;s1d6;s2d5;s6;;;;s11;s12;s13s14;s7d10;d9s10;s4s8s15;s9;s10;s1;s2;s3;s4;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s19;s19;s20;s20;/rC:2.6038,-.4989,0;3.4748,.0022,0;2.814,2.4976,0;3.817,2.5999,0;2.6012,1.5124,0;1.7358,1.0056,0;1.7371,0,0;3.4726,1.0054,0;.8679,1.5134,0;;7.8895,.8857,0;6.3568,3.2629,0;6.912,1.0968,0;6.1457,2.2854,0;5.9345,1.308,0;.8679,-.4978,0;0,1.0056,0;4.224,1.6775,0;.8679,2.5134,0;-.8653,-.5012,0;2.6037,-.9989,0;3.9079,-.2477,0;2.4806,2.8702,0;4.0684,3.0321,0;7.7839,.397,0;7.995,1.3744,0;8.3782,.7801,0;5.8681,3.3685,0;6.8456,3.1573,0;6.4624,3.7516,0;7.0176,1.5856,0;6.8064,.6081,0;6.6344,2.1799,0;5.657,2.391,0;5.829,.8193,0;.4349,2.7634,0;1.3009,2.7634,0;-.8646,-1.0012,0;-1.2987,-.2518,0;
Duplicates	DB07862
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07862.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07862.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07862.sdf