CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08454 (8059)

Formula C₁₈H₁₅N₅

MW 301.35

InChIKey JYCUVOXSZBECAY-MMRXBHCZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 41

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.3

logP 4.1449

PSA 66.49

MR 91.6294

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 143.22822

PM7_Total_Energy_ev -3342.06072

PM7_Electronic_Energy_ev -24758.74798

PM7_Dipole_Debye 4.81014

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.445

PM7_LUMO_Energy_ev -1.086

PM7_COSMO_Area_square_ang 329.63

PM7_COSMO_Volue_cubic_ang 355.01

PM7_Electron_Affinity_ev 1.086

PM7_Ionization_Energy_ev 8.445

PM7_Energy_Gap_ev 7.359

PM7_Global_Hardness_ev 3.6795

PM7_Global_Softness_ev 0.2717760565294198

PM7_Chemical_Potential_ev -4.7655

PM7_Electronigativity_ev 4.7655

PM7_Back_Donation_Energy_ev -0.919875

PM7_Electrophilicity_ev 3.0860157969832858

OPENEYE_Name ~{N}-(5-methyl-1~{H}-pyrazol-3-yl)-2-phenyl-quinazolin-4-amine

SMILES c1ccc(cc1)c2nc3ccccc3c(n2)Nc4cc([nH]n4)C

Canonical_SMILES Cc1[nH]nc(c1)Nc1nc(nc2c1cccc2)c1ccccc1

InChI 1/C18H15N5/c1-12-11-16(23-22-12)20-18-14-9-5-6-10-15(14)19-17(21-18)13-7-3-2-4-8-13/h2-11H,1H3,(H2,19,20,21,22,23)/f/h20,22H

InChI_3D 1S/C18H15N5/c1-12-11-16(23-22-12)20-18-14-9-5-6-10-15(14)19-17(21-18)13-7-3-2-4-8-13/h2-11H,1H3,(H2,19,20,21,22,23)

AuxInfo 1/1/N:18,1,3,4,2,5,7,8,6,9,10,14,12,11,13,15,17,16,19,23,20,22,21/E:(3,4)(7,8)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;d6;d7s8;d9s11;d10;s10;s11;s12;s14;s13d17;d16s17;d15;s14s21;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s22;s23;/rC:6.0801,2.5139,0;;6.0833,1.5139,0;5.2154,3.0162,0;0,1.0056,0;.8679,-.4977,0;5.213,1.011,0;4.345,2.5133,0;.8679,1.5135,0;3.5711,-2.9937,0;1.7371,0,0;4.3394,1.5082,0;1.7358,1.0056,0;4.5507,-3.2024,0;3.4697,-1.999,0;2.6038,-.4989,0;3.4735,1.0079,0;4.9558,-4.1167,0;2.6012,1.5123,0;3.4748,.0023,0;4.3824,-1.5894,0;5.054,-2.3365,0;2.6037,-1.4989,0;6.513,2.764,0;-.4326,-.2506,0;6.5168,1.2647,0;5.2159,3.5162,0;-.4337,1.2543,0;.8677,-.9977,0;5.2146,.511,0;3.9126,2.7644,0;.8679,2.0135,0;3.199,-3.3276,0;5.413,-3.9141,0;4.4987,-4.3193,0;5.1584,-4.5738,0;5.5513,-2.2852,0;2.1707,-1.7489,0;

Duplicates DB08454

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08454.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08454.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08454.sdf

Formula	C₁₈H₁₅N₅
MW	301.35
InChIKey	JYCUVOXSZBECAY-MMRXBHCZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	41
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.3
logP	4.1449
PSA	66.49
MR	91.6294
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	143.22822
PM7_Total_Energy_ev	-3342.06072
PM7_Electronic_Energy_ev	-24758.74798
PM7_Dipole_Debye	4.81014
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.445
PM7_LUMO_Energy_ev	-1.086
PM7_COSMO_Area_square_ang	329.63
PM7_COSMO_Volue_cubic_ang	355.01
PM7_Electron_Affinity_ev	1.086
PM7_Ionization_Energy_ev	8.445
PM7_Energy_Gap_ev	7.359
PM7_Global_Hardness_ev	3.6795
PM7_Global_Softness_ev	0.2717760565294198
PM7_Chemical_Potential_ev	-4.7655
PM7_Electronigativity_ev	4.7655
PM7_Back_Donation_Energy_ev	-0.919875
PM7_Electrophilicity_ev	3.0860157969832858
OPENEYE_Name	~{N}-(5-methyl-1~{H}-pyrazol-3-yl)-2-phenyl-quinazolin-4-amine
SMILES	c1ccc(cc1)c2nc3ccccc3c(n2)Nc4cc([nH]n4)C
Canonical_SMILES	Cc1[nH]nc(c1)Nc1nc(nc2c1cccc2)c1ccccc1
InChI	1/C18H15N5/c1-12-11-16(23-22-12)20-18-14-9-5-6-10-15(14)19-17(21-18)13-7-3-2-4-8-13/h2-11H,1H3,(H2,19,20,21,22,23)/f/h20,22H
InChI_3D	1S/C18H15N5/c1-12-11-16(23-22-12)20-18-14-9-5-6-10-15(14)19-17(21-18)13-7-3-2-4-8-13/h2-11H,1H3,(H2,19,20,21,22,23)
AuxInfo	1/1/N:18,1,3,4,2,5,7,8,6,9,10,14,12,11,13,15,17,16,19,23,20,22,21/E:(3,4)(7,8)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;d6;d7s8;d9s11;d10;s10;s11;s12;s14;s13d17;d16s17;d15;s14s21;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s22;s23;/rC:6.0801,2.5139,0;;6.0833,1.5139,0;5.2154,3.0162,0;0,1.0056,0;.8679,-.4977,0;5.213,1.011,0;4.345,2.5133,0;.8679,1.5135,0;3.5711,-2.9937,0;1.7371,0,0;4.3394,1.5082,0;1.7358,1.0056,0;4.5507,-3.2024,0;3.4697,-1.999,0;2.6038,-.4989,0;3.4735,1.0079,0;4.9558,-4.1167,0;2.6012,1.5123,0;3.4748,.0023,0;4.3824,-1.5894,0;5.054,-2.3365,0;2.6037,-1.4989,0;6.513,2.764,0;-.4326,-.2506,0;6.5168,1.2647,0;5.2159,3.5162,0;-.4337,1.2543,0;.8677,-.9977,0;5.2146,.511,0;3.9126,2.7644,0;.8679,2.0135,0;3.199,-3.3276,0;5.413,-3.9141,0;4.4987,-4.3193,0;5.1584,-4.5738,0;5.5513,-2.2852,0;2.1707,-1.7489,0;
Duplicates	DB08454
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08454.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08454.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08454.sdf