CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08203 (7771)

Formula C₁₅H₁₉N₅O₂

MW 301.35

InChIKey MQTGHZCEDQNMOZ-KARVIEMNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.24

logP 2.7452

PSA 101.21

MR 86.5028

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 6.29654

PM7_Total_Energy_ev -3618.99855

PM7_Electronic_Energy_ev -26953.13062

PM7_Dipole_Debye 7.10122

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.973

PM7_LUMO_Energy_ev -0.413

PM7_COSMO_Area_square_ang 322.91

PM7_COSMO_Volue_cubic_ang 356.52

PM7_Electron_Affinity_ev 0.413

PM7_Ionization_Energy_ev 7.973

PM7_Energy_Gap_ev 7.56

PM7_Global_Hardness_ev 3.78

PM7_Global_Softness_ev 0.26455026455026454

PM7_Chemical_Potential_ev -4.193

PM7_Electronigativity_ev 4.193

PM7_Back_Donation_Energy_ev -0.945

PM7_Electrophilicity_ev 2.325562037037037

OPENEYE_Name 7-[2-methoxy-1-(methoxymethyl)ethyl]pyrrolo[3,2-f]quinazoline-1,3-diamine

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

Canonical_SMILES COCC(n1ccc2c1ccc1c2c(N)nc(n1)N)COC

InChI 1/C15H19N5O2/c1-21-7-9(8-22-2)20-6-5-10-12(20)4-3-11-13(10)14(16)19-15(17)18-11/h3-6,9H,7-8H2,1-2H3,(H4,16,17,18,19)/f/h16-17H2

InChI_3D 1S/C15H19N5O2/c1-21-7-9(8-22-2)20-6-5-10-12(20)4-3-11-13(10)14(16)19-15(17)18-11/h3-6,9H,7-8H2,1-2H3,(H4,16,17,18,19)

AuxInfo 1/1/N:11,12,1,2,3,4,13,14,15,5,7,8,6,9,10,19,20,16,17,18,21,22/E:(1,2)(7,8)(21,22)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s3;s5;s1d6;s2d5;s6;;;;;;s13s14;s7d10;d9s10;s4s8s15;s9;s10;s11s13;s12s14;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;;4.568,-1.466,0;5.8349,4.3987,0;4.9903,.4889,0;5.4126,2.4438,0;5.2015,1.4663,0;.8679,-.4978,0;0,1.0056,0;4.224,1.6775,0;.8679,2.5134,0;-.8653,-.5012,0;4.7792,-.4886,0;5.6238,3.4213,0;2.6037,-.9989,0;3.9079,-.2477,0;2.4806,2.8702,0;4.0684,3.0321,0;5.0567,-1.5716,0;4.0793,-1.3604,0;4.4624,-1.9547,0;6.3236,4.2931,0;5.3462,4.5043,0;5.9405,4.8874,0;5.479,.3833,0;4.5016,.5945,0;4.9239,2.5494,0;5.9013,2.3382,0;5.6902,1.3608,0;.4349,2.7634,0;1.3009,2.7634,0;-.8646,-1.0012,0;-1.2987,-.2518,0;

Duplicates DB08203

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08203.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08203.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08203.sdf

Formula	C₁₅H₁₉N₅O₂
MW	301.35
InChIKey	MQTGHZCEDQNMOZ-KARVIEMNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.24
logP	2.7452
PSA	101.21
MR	86.5028
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	6.29654
PM7_Total_Energy_ev	-3618.99855
PM7_Electronic_Energy_ev	-26953.13062
PM7_Dipole_Debye	7.10122
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.973
PM7_LUMO_Energy_ev	-0.413
PM7_COSMO_Area_square_ang	322.91
PM7_COSMO_Volue_cubic_ang	356.52
PM7_Electron_Affinity_ev	0.413
PM7_Ionization_Energy_ev	7.973
PM7_Energy_Gap_ev	7.56
PM7_Global_Hardness_ev	3.78
PM7_Global_Softness_ev	0.26455026455026454
PM7_Chemical_Potential_ev	-4.193
PM7_Electronigativity_ev	4.193
PM7_Back_Donation_Energy_ev	-0.945
PM7_Electrophilicity_ev	2.325562037037037
OPENEYE_Name	7-[2-methoxy-1-(methoxymethyl)ethyl]pyrrolo[3,2-f]quinazoline-1,3-diamine
SMILES	c1cc2c(ccn2C(COC)COC)c3c1nc(nc3N)N
Canonical_SMILES	COCC(n1ccc2c1ccc1c2c(N)nc(n1)N)COC
InChI	1/C15H19N5O2/c1-21-7-9(8-22-2)20-6-5-10-12(20)4-3-11-13(10)14(16)19-15(17)18-11/h3-6,9H,7-8H2,1-2H3,(H4,16,17,18,19)/f/h16-17H2
InChI_3D	1S/C15H19N5O2/c1-21-7-9(8-22-2)20-6-5-10-12(20)4-3-11-13(10)14(16)19-15(17)18-11/h3-6,9H,7-8H2,1-2H3,(H4,16,17,18,19)
AuxInfo	1/1/N:11,12,1,2,3,4,13,14,15,5,7,8,6,9,10,19,20,16,17,18,21,22/E:(1,2)(7,8)(21,22)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s3;s5;s1d6;s2d5;s6;;;;;;s13s14;s7d10;d9s10;s4s8s15;s9;s10;s11s13;s12s14;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;;4.568,-1.466,0;5.8349,4.3987,0;4.9903,.4889,0;5.4126,2.4438,0;5.2015,1.4663,0;.8679,-.4978,0;0,1.0056,0;4.224,1.6775,0;.8679,2.5134,0;-.8653,-.5012,0;4.7792,-.4886,0;5.6238,3.4213,0;2.6037,-.9989,0;3.9079,-.2477,0;2.4806,2.8702,0;4.0684,3.0321,0;5.0567,-1.5716,0;4.0793,-1.3604,0;4.4624,-1.9547,0;6.3236,4.2931,0;5.3462,4.5043,0;5.9405,4.8874,0;5.479,.3833,0;4.5016,.5945,0;4.9239,2.5494,0;5.9013,2.3382,0;5.6902,1.3608,0;.4349,2.7634,0;1.3009,2.7634,0;-.8646,-1.0012,0;-1.2987,-.2518,0;
Duplicates	DB08203
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08203.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08203.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08203.sdf