CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08450 (8056)

Formula C₂₁H₁₆N₆

MW 352.4

InChIKey HNHRWNUXTCATSG-LVDDXYSHNA-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 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.36

logP 4.6931

PSA 79.38

MR 106.93

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 173.05209

PM7_Total_Energy_ev -3909.88285

PM7_Electronic_Energy_ev -31074.85799

PM7_Dipole_Debye 4.03767

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.352

PM7_LUMO_Energy_ev -1.269

PM7_COSMO_Area_square_ang 368.17

PM7_COSMO_Volue_cubic_ang 406.33

PM7_Electron_Affinity_ev 1.269

PM7_Ionization_Energy_ev 8.352

PM7_Energy_Gap_ev 7.083

PM7_Global_Hardness_ev 3.5415

PM7_Global_Softness_ev 0.2823662289990117

PM7_Chemical_Potential_ev -4.8105

PM7_Electronigativity_ev 4.8105

PM7_Back_Donation_Energy_ev -0.885375

PM7_Electrophilicity_ev 3.2671057814485387

OPENEYE_Name ~{N}-(1~{H}-indazol-5-yl)-2-(6-methyl-2-pyridyl)quinazolin-4-amine

SMILES c1ccc2c(c1)c(nc(n2)c3cccc(n3)C)Nc4ccc5c(c4)cn[nH]5

Canonical_SMILES Cc1cccc(n1)c1nc(Nc2ccc3c(c2)cn[nH]3)c2c(n1)cccc2

InChI 1/C21H16N6/c1-13-5-4-8-19(23-13)21-25-18-7-3-2-6-16(18)20(26-21)24-15-9-10-17-14(11-15)12-22-27-17/h2-12H,1H3,(H,22,27)(H,24,25,26)/f/h24,27H

InChI_3D 1S/C21H16N6/c1-13-5-4-8-19(23-13)21-25-18-7-3-2-6-16(18)20(26-21)24-15-9-10-17-14(11-15)12-22-27-17/h2-12H,1H3,(H,22,27)(H,24,25,26)

AuxInfo 1/1/N:21,1,2,3,9,4,5,8,7,6,10,11,18,13,16,12,15,14,17,19,20,22,24,27,23,25,26/F:m/rA:43nCCCCCCCCCCCCCCCCCCCCCNNNNNNHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;d6;d3;s3;;;d4;s10s11;d5s12;s6d13;s7d10;s8;d9;s12;s17;s18;d11;s14d20;d17s18;d19s20;s15s22;s16s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s26;s27;/rC:;0,1.0056,0;5.202,3.0137,0;.8679,-.4977,0;.8679,1.5135,0;4.3397,-3.5115,0;3.471,-3.0048,0;4.3361,2.5134,0;6.0711,2.519,0;4.3371,-1.4999,0;6.1631,-1.6828,0;1.7371,0,0;5.2057,-1.9954,0;1.7358,1.0056,0;5.207,-3.0025,0;3.4697,-1.999,0;4.3394,1.5082,0;6.0744,1.5138,0;2.6038,-.4989,0;3.4735,1.0079,0;6.9435,1.0192,0;6.7562,-2.4968,0;2.6012,1.5123,0;5.2085,1.0033,0;3.4748,.0023,0;6.1653,-3.3122,0;2.6037,-1.4989,0;-.4326,-.2506,0;-.4337,1.2543,0;5.2003,3.5137,0;.8677,-.9977,0;.8679,2.0135,0;4.3404,-4.0115,0;3.0376,-3.2541,0;3.9026,2.7626,0;6.5029,2.7711,0;4.3361,-.9999,0;6.3169,-1.2071,0;6.6962,.5847,0;7.1908,1.4538,0;7.378,.7719,0;6.3204,-3.7875,0;2.1707,-1.7489,0;

Duplicates DB08450

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08450.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08450.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08450.sdf

Formula	C₂₁H₁₆N₆
MW	352.4
InChIKey	HNHRWNUXTCATSG-LVDDXYSHNA-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	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.36
logP	4.6931
PSA	79.38
MR	106.93
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	173.05209
PM7_Total_Energy_ev	-3909.88285
PM7_Electronic_Energy_ev	-31074.85799
PM7_Dipole_Debye	4.03767
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.352
PM7_LUMO_Energy_ev	-1.269
PM7_COSMO_Area_square_ang	368.17
PM7_COSMO_Volue_cubic_ang	406.33
PM7_Electron_Affinity_ev	1.269
PM7_Ionization_Energy_ev	8.352
PM7_Energy_Gap_ev	7.083
PM7_Global_Hardness_ev	3.5415
PM7_Global_Softness_ev	0.2823662289990117
PM7_Chemical_Potential_ev	-4.8105
PM7_Electronigativity_ev	4.8105
PM7_Back_Donation_Energy_ev	-0.885375
PM7_Electrophilicity_ev	3.2671057814485387
OPENEYE_Name	~{N}-(1~{H}-indazol-5-yl)-2-(6-methyl-2-pyridyl)quinazolin-4-amine
SMILES	c1ccc2c(c1)c(nc(n2)c3cccc(n3)C)Nc4ccc5c(c4)cn[nH]5
Canonical_SMILES	Cc1cccc(n1)c1nc(Nc2ccc3c(c2)cn[nH]3)c2c(n1)cccc2
InChI	1/C21H16N6/c1-13-5-4-8-19(23-13)21-25-18-7-3-2-6-16(18)20(26-21)24-15-9-10-17-14(11-15)12-22-27-17/h2-12H,1H3,(H,22,27)(H,24,25,26)/f/h24,27H
InChI_3D	1S/C21H16N6/c1-13-5-4-8-19(23-13)21-25-18-7-3-2-6-16(18)20(26-21)24-15-9-10-17-14(11-15)12-22-27-17/h2-12H,1H3,(H,22,27)(H,24,25,26)
AuxInfo	1/1/N:21,1,2,3,9,4,5,8,7,6,10,11,18,13,16,12,15,14,17,19,20,22,24,27,23,25,26/F:m/rA:43nCCCCCCCCCCCCCCCCCCCCCNNNNNNHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;d6;d3;s3;;;d4;s10s11;d5s12;s6d13;s7d10;s8;d9;s12;s17;s18;d11;s14d20;d17s18;d19s20;s15s22;s16s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s26;s27;/rC:;0,1.0056,0;5.202,3.0137,0;.8679,-.4977,0;.8679,1.5135,0;4.3397,-3.5115,0;3.471,-3.0048,0;4.3361,2.5134,0;6.0711,2.519,0;4.3371,-1.4999,0;6.1631,-1.6828,0;1.7371,0,0;5.2057,-1.9954,0;1.7358,1.0056,0;5.207,-3.0025,0;3.4697,-1.999,0;4.3394,1.5082,0;6.0744,1.5138,0;2.6038,-.4989,0;3.4735,1.0079,0;6.9435,1.0192,0;6.7562,-2.4968,0;2.6012,1.5123,0;5.2085,1.0033,0;3.4748,.0023,0;6.1653,-3.3122,0;2.6037,-1.4989,0;-.4326,-.2506,0;-.4337,1.2543,0;5.2003,3.5137,0;.8677,-.9977,0;.8679,2.0135,0;4.3404,-4.0115,0;3.0376,-3.2541,0;3.9026,2.7626,0;6.5029,2.7711,0;4.3361,-.9999,0;6.3169,-1.2071,0;6.6962,.5847,0;7.1908,1.4538,0;7.378,.7719,0;6.3204,-3.7875,0;2.1707,-1.7489,0;
Duplicates	DB08450
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08450.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08450.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08450.sdf