CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08355 (7946)

Formula C₁₇H₁₅N₅O₂

MW 321.34

InChIKey ZOBRPBVIEUWYJR-BNKWAMQHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.5

logP 2.4905

PSA 92.93

MR 88.836

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 32.64129

PM7_Total_Energy_ev -3810.74037

PM7_Electronic_Energy_ev -28241.13735

PM7_Dipole_Debye 2.97265

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.761

PM7_LUMO_Energy_ev -1.067

PM7_COSMO_Area_square_ang 323.83

PM7_COSMO_Volue_cubic_ang 364.13

PM7_Electron_Affinity_ev 1.067

PM7_Ionization_Energy_ev 8.761

PM7_Energy_Gap_ev 7.694

PM7_Global_Hardness_ev 3.847

PM7_Global_Softness_ev 0.25994281258123214

PM7_Chemical_Potential_ev -4.914

PM7_Electronigativity_ev 4.914

PM7_Back_Donation_Energy_ev -0.96175

PM7_Electrophilicity_ev 3.138471016376397

OPENEYE_Name 8-anilino-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylic acid

SMILES c1ccc(cc1)Nc2ncc3c(n2)-c4c(c(nn4C)C(=O)O)CC3

Canonical_SMILES Cn1nc(c2c1c1nc(ncc1CC2)Nc1ccccc1)C(=O)O

InChI 1/C17H15N5O2/c1-22-15-12(14(21-22)16(23)24)8-7-10-9-18-17(20-13(10)15)19-11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3,(H,23,24)(H,18,19,20)/f/h19,23H

InChI_3D 1S/C17H15N5O2/c1-22-15-12(14(21-22)16(23)24)8-7-10-9-18-17(20-13(10)15)19-11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3,(H,23,24)(H,18,19,20)

AuxInfo 1/1/N:17,1,2,3,4,5,15,16,6,7,9,8,10,12,11,14,13,18,22,19,20,21,23,24/E:(3,4)(5,6)(23,24)/F:17,1,2,3,4,5,15,16,6,7,9,8,10,12,11,14,13,18,22,19,20,21,24,23/E:(3,4)(5,6)/rA:39nCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s7;d8s10;s8;;s12;s7;s8s15;;s6d13;d10s13;d12;s11s17s20;s9s13;d14;s14;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s17;s22;s24;/rC:-.8762,4.5135,0;-.0072,4.0185,0;-1.7422,4.0135,0;-.0043,3.0133,0;-1.7393,3.0083,0;.8679,-.4978,0;1.7371,0,0;3.4726,1.0054,0;-.8704,2.5031,0;1.7358,1.0056,0;2.6012,1.5124,0;4.224,1.6775,0;0,1.0056,0;5.2015,1.4663,0;2.6038,-.4989,0;3.4748,.0022,0;2.1472,3.2429,0;;.8679,1.5134,0;3.817,2.5999,0;2.814,2.4976,0;-.8675,1.5031,0;5.5073,.5143,0;5.873,2.2073,0;-.8776,5.0135,0;.4247,4.2704,0;-2.1756,4.2628,0;.4301,2.7658,0;-2.1724,2.7583,0;.8677,-.9978,0;2.925,-.8821,0;2.2825,-.882,0;3.9671,.0895,0;3.6457,-.4677,0;2.5199,3.5763,0;1.7746,2.9095,0;1.8139,3.6155,0;-1.2998,1.2518,0;6.3618,2.1017,0;

Duplicates DB08355

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08355.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08355.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08355.sdf

Formula	C₁₇H₁₅N₅O₂
MW	321.34
InChIKey	ZOBRPBVIEUWYJR-BNKWAMQHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.5
logP	2.4905
PSA	92.93
MR	88.836
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	32.64129
PM7_Total_Energy_ev	-3810.74037
PM7_Electronic_Energy_ev	-28241.13735
PM7_Dipole_Debye	2.97265
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.761
PM7_LUMO_Energy_ev	-1.067
PM7_COSMO_Area_square_ang	323.83
PM7_COSMO_Volue_cubic_ang	364.13
PM7_Electron_Affinity_ev	1.067
PM7_Ionization_Energy_ev	8.761
PM7_Energy_Gap_ev	7.694
PM7_Global_Hardness_ev	3.847
PM7_Global_Softness_ev	0.25994281258123214
PM7_Chemical_Potential_ev	-4.914
PM7_Electronigativity_ev	4.914
PM7_Back_Donation_Energy_ev	-0.96175
PM7_Electrophilicity_ev	3.138471016376397
OPENEYE_Name	8-anilino-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylic acid
SMILES	c1ccc(cc1)Nc2ncc3c(n2)-c4c(c(nn4C)C(=O)O)CC3
Canonical_SMILES	Cn1nc(c2c1c1nc(ncc1CC2)Nc1ccccc1)C(=O)O
InChI	1/C17H15N5O2/c1-22-15-12(14(21-22)16(23)24)8-7-10-9-18-17(20-13(10)15)19-11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3,(H,23,24)(H,18,19,20)/f/h19,23H
InChI_3D	1S/C17H15N5O2/c1-22-15-12(14(21-22)16(23)24)8-7-10-9-18-17(20-13(10)15)19-11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3,(H,23,24)(H,18,19,20)
AuxInfo	1/1/N:17,1,2,3,4,5,15,16,6,7,9,8,10,12,11,14,13,18,22,19,20,21,23,24/E:(3,4)(5,6)(23,24)/F:17,1,2,3,4,5,15,16,6,7,9,8,10,12,11,14,13,18,22,19,20,21,24,23/E:(3,4)(5,6)/rA:39nCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s7;d8s10;s8;;s12;s7;s8s15;;s6d13;d10s13;d12;s11s17s20;s9s13;d14;s14;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s17;s22;s24;/rC:-.8762,4.5135,0;-.0072,4.0185,0;-1.7422,4.0135,0;-.0043,3.0133,0;-1.7393,3.0083,0;.8679,-.4978,0;1.7371,0,0;3.4726,1.0054,0;-.8704,2.5031,0;1.7358,1.0056,0;2.6012,1.5124,0;4.224,1.6775,0;0,1.0056,0;5.2015,1.4663,0;2.6038,-.4989,0;3.4748,.0022,0;2.1472,3.2429,0;;.8679,1.5134,0;3.817,2.5999,0;2.814,2.4976,0;-.8675,1.5031,0;5.5073,.5143,0;5.873,2.2073,0;-.8776,5.0135,0;.4247,4.2704,0;-2.1756,4.2628,0;.4301,2.7658,0;-2.1724,2.7583,0;.8677,-.9978,0;2.925,-.8821,0;2.2825,-.882,0;3.9671,.0895,0;3.6457,-.4677,0;2.5199,3.5763,0;1.7746,2.9095,0;1.8139,3.6155,0;-1.2998,1.2518,0;6.3618,2.1017,0;
Duplicates	DB08355
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08355.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08355.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08355.sdf