CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08512_t0 (8120)

Formula C₂₀H₁₆N₆O

MW 356.39

InChIKey MCEZMMDIEXECTI-HCXLDKAWNA-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 92.58429

PM7_Total_Energy_ev -4083.82913

PM7_Electronic_Energy_ev -31012.46072

PM7_Dipole_Debye 5.30705

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.07

PM7_LUMO_Energy_ev -1.09

PM7_COSMO_Area_square_ang 364.69

PM7_COSMO_Volue_cubic_ang 402.75

PM7_Electron_Affinity_ev 1.09

PM7_Ionization_Energy_ev 8.07

PM7_Energy_Gap_ev 6.98

PM7_Global_Hardness_ev 3.49

PM7_Global_Softness_ev 0.28653295128939826

PM7_Chemical_Potential_ev -4.58

PM7_Electronigativity_ev 4.58

PM7_Back_Donation_Energy_ev -0.8725

PM7_Electrophilicity_ev 3.005214899713467

OPENEYE_Name 6-amino-2-(1-naphthylmethylamino)-3,7-dihydroimidazo[4,5-g]quinazolin-8-one

SMILES c1ccc2c(c1)cccc2CNc3nc4cc5c(cc4[nH]3)nc([nH]c5=O)N

Canonical_SMILES Nc1nc2cc3[nH]c(nc3cc2c(=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/h22,25-26H,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;s14d17;s15d19;s16s17;s18s19;s19;s17s20;d18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s23;s24;s25;s25;s26;/rC:10.0329,1.2268,0;9.5274,.3574,0;7.0277,2.9714,0;9.5328,2.0934,0;8.5219,.3546,0;8.0326,2.9668,0;6.5234,2.1013,0;2.6037,-1.5046,0;2.6012,.5067,0;8.5311,2.0999,0;8.0268,1.2298,0;1.7371,-1.0057,0;7.024,1.2267,0;3.4722,-1.0081,0;1.7357,0,0;3.4726,-.0003,0;5.0234,-.5047,0;.8679,-1.5035,0;;6.5237,.3608,0;4.4307,-1.3199,0;.8679,.5078,0;4.4313,.3108,0;0,-1.0057,0;-.8675,.4975,0;6.0234,-.505,0;.8676,-2.5035,0;10.5329,1.2261,0;9.7774,-.0756,0;6.7791,3.4052,0;9.7842,2.5256,0;8.2706,-.0777,0;8.2839,3.399,0;6.0234,2.1026,0;2.6029,-2.0046,0;2.6005,1.0067,0;6.9566,.1107,0;6.0908,.611,0;4.586,.7863,0;-.4327,-1.2563,0;-1.2998,.2462,0;-.8689,.9975,0;6.2733,-.9381,0;

Duplicates DB08512_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08512_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08512_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08512_t0.sdf

Formula	C₂₀H₁₆N₆O
MW	356.39
InChIKey	MCEZMMDIEXECTI-HCXLDKAWNA-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	92.58429
PM7_Total_Energy_ev	-4083.82913
PM7_Electronic_Energy_ev	-31012.46072
PM7_Dipole_Debye	5.30705
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.07
PM7_LUMO_Energy_ev	-1.09
PM7_COSMO_Area_square_ang	364.69
PM7_COSMO_Volue_cubic_ang	402.75
PM7_Electron_Affinity_ev	1.09
PM7_Ionization_Energy_ev	8.07
PM7_Energy_Gap_ev	6.98
PM7_Global_Hardness_ev	3.49
PM7_Global_Softness_ev	0.28653295128939826
PM7_Chemical_Potential_ev	-4.58
PM7_Electronigativity_ev	4.58
PM7_Back_Donation_Energy_ev	-0.8725
PM7_Electrophilicity_ev	3.005214899713467
OPENEYE_Name	6-amino-2-(1-naphthylmethylamino)-3,7-dihydroimidazo[4,5-g]quinazolin-8-one
SMILES	c1ccc2c(c1)cccc2CNc3nc4cc5c(cc4[nH]3)nc([nH]c5=O)N
Canonical_SMILES	Nc1nc2cc3[nH]c(nc3cc2c(=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/h22,25-26H,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;s14d17;s15d19;s16s17;s18s19;s19;s17s20;d18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s23;s24;s25;s25;s26;/rC:10.0329,1.2268,0;9.5274,.3574,0;7.0277,2.9714,0;9.5328,2.0934,0;8.5219,.3546,0;8.0326,2.9668,0;6.5234,2.1013,0;2.6037,-1.5046,0;2.6012,.5067,0;8.5311,2.0999,0;8.0268,1.2298,0;1.7371,-1.0057,0;7.024,1.2267,0;3.4722,-1.0081,0;1.7357,0,0;3.4726,-.0003,0;5.0234,-.5047,0;.8679,-1.5035,0;;6.5237,.3608,0;4.4307,-1.3199,0;.8679,.5078,0;4.4313,.3108,0;0,-1.0057,0;-.8675,.4975,0;6.0234,-.505,0;.8676,-2.5035,0;10.5329,1.2261,0;9.7774,-.0756,0;6.7791,3.4052,0;9.7842,2.5256,0;8.2706,-.0777,0;8.2839,3.399,0;6.0234,2.1026,0;2.6029,-2.0046,0;2.6005,1.0067,0;6.9566,.1107,0;6.0908,.611,0;4.586,.7863,0;-.4327,-1.2563,0;-1.2998,.2462,0;-.8689,.9975,0;6.2733,-.9381,0;
Duplicates	DB08512_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08512_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08512_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08512_t0.sdf