CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08512_t1 (8121)

Formula C₂₀H₁₆N₆O

MW 356.39

InChIKey MCEZMMDIEXECTI-IWDQGHNPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 47

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.57

logP 3.8011

PSA 112.48

MR 107.719

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 93.90701

PM7_Total_Energy_ev -4083.77263

PM7_Electronic_Energy_ev -30988.45756

PM7_Dipole_Debye 2.76937

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.342

PM7_LUMO_Energy_ev -1.202

PM7_COSMO_Area_square_ang 364.88

PM7_COSMO_Volue_cubic_ang 403.57

PM7_Electron_Affinity_ev 1.202

PM7_Ionization_Energy_ev 8.342

PM7_Energy_Gap_ev 7.14

PM7_Global_Hardness_ev 3.57

PM7_Global_Softness_ev 0.2801120448179272

PM7_Chemical_Potential_ev -4.772

PM7_Electronigativity_ev 4.772

PM7_Back_Donation_Energy_ev -0.8925

PM7_Electrophilicity_ev 3.1893535014005603

OPENEYE_Name 6-amino-2-(1-naphthylmethylamino)-1,7-dihydroimidazo[4,5-g]quinazolin-8-one

SMILES c1ccc2c(c1)cccc2CNc3[nH]c4cc5c(cc4n3)nc([nH]c5=O)N

Canonical_SMILES Nc1nc2cc3nc([nH]c3cc2c(=O)[nH]1)NCc1cccc2c1cccc2

InChI 1/C20H16N6O/c21-19-23-15-9-17-16(8-14(15)18(27)26-19)24-20(25-17)22-10-12-6-3-5-11-4-1-2-7-13(11)12/h1-9H,10H2,(H2,22,24,25)(H3,21,23,26,27)/f/h22,24,26H,21H2

InChI_3D 1S/C20H16N6O/c21-19-23-15-9-17-16(8-14(15)18(27)26-19)24-20(25-17)22-10-12-6-3-5-11-4-1-2-7-13(11)12/h1-9H,10H2,(H2,22,24,25)(H3,21,23,26,27)

AuxInfo 1/1/N:1,2,3,4,6,7,5,8,9,20,10,13,11,12,15,14,16,18,19,17,25,26,22,21,23,24,27/F:m/rA:43nCCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;;d4s6;d5s10;d8;d7s11;s8;d9s12;s9d14;;s12;;s13;s14s17;s15d19;s16d17;s18s19;s19;s17s20;d18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s24;s25;s25;s26;/rC:10.0329,2.2325,0;9.5274,1.3631,0;7.0277,3.9771,0;9.5328,3.0991,0;8.5219,1.3603,0;8.0326,3.9725,0;6.5234,3.107,0;2.6012,1.5124,0;2.6037,-.4989,0;8.5311,3.1056,0;8.0268,2.2355,0;1.7357,1.0057,0;7.024,2.2324,0;3.4726,1.0054,0;1.7371,0,0;3.4722,-.0024,0;5.0234,.501,0;.8679,1.5135,0;;6.5237,1.3665,0;4.4313,1.3165,0;.8679,-.4978,0;4.4307,-.3142,0;0,1.0057,0;-.8653,-.5012,0;6.0234,.5007,0;.8679,2.5135,0;10.5329,2.2318,0;9.7774,.9301,0;6.7791,4.4109,0;9.7842,3.5313,0;8.2706,.928,0;8.2839,4.4047,0;6.0234,3.1083,0;2.6005,2.0124,0;2.6029,-.9989,0;6.9566,1.1164,0;6.0908,1.6167,0;4.586,1.792,0;-.4337,1.2544,0;-.8646,-1.0012,0;-1.2987,-.2518,0;6.2733,.0676,0;

Duplicates DB08512_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08512_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08512_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08512_t1.sdf

Formula	C₂₀H₁₆N₆O
MW	356.39
InChIKey	MCEZMMDIEXECTI-IWDQGHNPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	47
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.57
logP	3.8011
PSA	112.48
MR	107.719
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	93.90701
PM7_Total_Energy_ev	-4083.77263
PM7_Electronic_Energy_ev	-30988.45756
PM7_Dipole_Debye	2.76937
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.342
PM7_LUMO_Energy_ev	-1.202
PM7_COSMO_Area_square_ang	364.88
PM7_COSMO_Volue_cubic_ang	403.57
PM7_Electron_Affinity_ev	1.202
PM7_Ionization_Energy_ev	8.342
PM7_Energy_Gap_ev	7.14
PM7_Global_Hardness_ev	3.57
PM7_Global_Softness_ev	0.2801120448179272
PM7_Chemical_Potential_ev	-4.772
PM7_Electronigativity_ev	4.772
PM7_Back_Donation_Energy_ev	-0.8925
PM7_Electrophilicity_ev	3.1893535014005603
OPENEYE_Name	6-amino-2-(1-naphthylmethylamino)-1,7-dihydroimidazo[4,5-g]quinazolin-8-one
SMILES	c1ccc2c(c1)cccc2CNc3[nH]c4cc5c(cc4n3)nc([nH]c5=O)N
Canonical_SMILES	Nc1nc2cc3nc([nH]c3cc2c(=O)[nH]1)NCc1cccc2c1cccc2
InChI	1/C20H16N6O/c21-19-23-15-9-17-16(8-14(15)18(27)26-19)24-20(25-17)22-10-12-6-3-5-11-4-1-2-7-13(11)12/h1-9H,10H2,(H2,22,24,25)(H3,21,23,26,27)/f/h22,24,26H,21H2
InChI_3D	1S/C20H16N6O/c21-19-23-15-9-17-16(8-14(15)18(27)26-19)24-20(25-17)22-10-12-6-3-5-11-4-1-2-7-13(11)12/h1-9H,10H2,(H2,22,24,25)(H3,21,23,26,27)
AuxInfo	1/1/N:1,2,3,4,6,7,5,8,9,20,10,13,11,12,15,14,16,18,19,17,25,26,22,21,23,24,27/F:m/rA:43nCCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;;d4s6;d5s10;d8;d7s11;s8;d9s12;s9d14;;s12;;s13;s14s17;s15d19;s16d17;s18s19;s19;s17s20;d18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s24;s25;s25;s26;/rC:10.0329,2.2325,0;9.5274,1.3631,0;7.0277,3.9771,0;9.5328,3.0991,0;8.5219,1.3603,0;8.0326,3.9725,0;6.5234,3.107,0;2.6012,1.5124,0;2.6037,-.4989,0;8.5311,3.1056,0;8.0268,2.2355,0;1.7357,1.0057,0;7.024,2.2324,0;3.4726,1.0054,0;1.7371,0,0;3.4722,-.0024,0;5.0234,.501,0;.8679,1.5135,0;;6.5237,1.3665,0;4.4313,1.3165,0;.8679,-.4978,0;4.4307,-.3142,0;0,1.0057,0;-.8653,-.5012,0;6.0234,.5007,0;.8679,2.5135,0;10.5329,2.2318,0;9.7774,.9301,0;6.7791,4.4109,0;9.7842,3.5313,0;8.2706,.928,0;8.2839,4.4047,0;6.0234,3.1083,0;2.6005,2.0124,0;2.6029,-.9989,0;6.9566,1.1164,0;6.0908,1.6167,0;4.586,1.792,0;-.4337,1.2544,0;-.8646,-1.0012,0;-1.2987,-.2518,0;6.2733,.0676,0;
Duplicates	DB08512_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08512_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08512_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08512_t1.sdf