CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192947 (2535396)

Formula C₂₀H₂₀N₆

MW 344.42

InChIKey UBYQQTKGIKPJMS-VMPQFEPQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.34

logP 4.4714

PSA 78.52

MR 104.952

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 133.65028

PM7_Total_Energy_ev -3841.84937

PM7_Electronic_Energy_ev -30308.2441

PM7_Dipole_Debye 4.15804

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.192

PM7_LUMO_Energy_ev -0.711

PM7_COSMO_Area_square_ang 383.8

PM7_COSMO_Volue_cubic_ang 412.11

PM7_Electron_Affinity_ev 0.711

PM7_Ionization_Energy_ev 8.192

PM7_Energy_Gap_ev 7.481

PM7_Global_Hardness_ev 3.7405

PM7_Global_Softness_ev 0.26734393797620637

PM7_Chemical_Potential_ev -4.4515

PM7_Electronigativity_ev 4.4515

PM7_Back_Donation_Energy_ev -0.935125

PM7_Electrophilicity_ev 2.648823987434835

OPENEYE_Name ~{N}4-(5-methyl-1~{H}-pyrazol-3-yl)-~{N}2-(p-tolylmethyl)quinazoline-2,4-diamine

SMILES c1ccc2c(c1)c(nc(n2)NCc3ccc(cc3)C)Nc4cc([nH]n4)C

Canonical_SMILES Cc1ccc(cc1)CNc1nc(Nc2n[nH]c(c2)C)c2c(n1)cccc2

InChI 1/C20H20N6/c1-13-7-9-15(10-8-13)12-21-20-22-17-6-4-3-5-16(17)19(24-20)23-18-11-14(2)25-26-18/h3-11H,12H2,1-2H3,(H3,21,22,23,24,25,26)/f/h21,23,25H

InChI_3D 1S/C20H20N6/c1-13-7-9-15(10-8-13)12-21-20-22-17-6-4-3-5-16(17)19(24-20)23-18-11-14(2)25-26-18/h3-11H,12H2,1-2H3,(H3,21,22,23,24,25,26)

AuxInfo 1/1/N:18,19,1,2,3,8,4,5,6,7,9,20,11,14,12,10,13,15,16,17,26,21,25,22,24,23/E:(7,8)(9,10)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCCNNNNNNHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;;d3;s4d5;s6d7;d8s10;d9;s9;s10;;s11;s14;s12;s13d17;d16s17;d15;s14s23;s15s16;s17s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s19;s20;s20;s24;s25;s26;/rC:;0,1.0056,0;.8679,-.4977,0;5.2058,5.0213,0;3.4708,5.0208,0;5.2061,4.0161,0;3.4711,4.0156,0;.8679,1.5135,0;3.5711,-2.9937,0;1.7371,0,0;4.3381,5.5186,0;4.3387,3.5082,0;1.7358,1.0056,0;4.5507,-3.2024,0;3.4697,-1.999,0;2.6038,-.4989,0;3.4735,1.0079,0;4.3378,6.5186,0;4.9558,-4.1167,0;4.3391,2.5082,0;2.6012,1.5123,0;3.4748,.0023,0;4.3824,-1.5894,0;5.054,-2.3365,0;2.6037,-1.4989,0;4.3394,1.5082,0;-.4326,-.2506,0;-.4337,1.2543,0;.8677,-.9977,0;5.6383,5.2721,0;3.038,5.2713,0;5.6399,3.7676,0;3.0374,3.7667,0;.8679,2.0135,0;3.199,-3.3276,0;4.8378,6.5187,0;3.8378,6.5184,0;4.3376,7.0186,0;5.413,-3.9141,0;4.4987,-4.3193,0;5.1584,-4.5738,0;4.8391,2.5083,0;3.8391,2.508,0;5.5513,-2.2852,0;2.1707,-1.7489,0;4.7725,1.2583,0;

Duplicates CHEMBL5192947

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192947.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192947.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192947.sdf

Formula	C₂₀H₂₀N₆
MW	344.42
InChIKey	UBYQQTKGIKPJMS-VMPQFEPQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.34
logP	4.4714
PSA	78.52
MR	104.952
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	133.65028
PM7_Total_Energy_ev	-3841.84937
PM7_Electronic_Energy_ev	-30308.2441
PM7_Dipole_Debye	4.15804
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.192
PM7_LUMO_Energy_ev	-0.711
PM7_COSMO_Area_square_ang	383.8
PM7_COSMO_Volue_cubic_ang	412.11
PM7_Electron_Affinity_ev	0.711
PM7_Ionization_Energy_ev	8.192
PM7_Energy_Gap_ev	7.481
PM7_Global_Hardness_ev	3.7405
PM7_Global_Softness_ev	0.26734393797620637
PM7_Chemical_Potential_ev	-4.4515
PM7_Electronigativity_ev	4.4515
PM7_Back_Donation_Energy_ev	-0.935125
PM7_Electrophilicity_ev	2.648823987434835
OPENEYE_Name	~{N}4-(5-methyl-1~{H}-pyrazol-3-yl)-~{N}2-(p-tolylmethyl)quinazoline-2,4-diamine
SMILES	c1ccc2c(c1)c(nc(n2)NCc3ccc(cc3)C)Nc4cc([nH]n4)C
Canonical_SMILES	Cc1ccc(cc1)CNc1nc(Nc2n[nH]c(c2)C)c2c(n1)cccc2
InChI	1/C20H20N6/c1-13-7-9-15(10-8-13)12-21-20-22-17-6-4-3-5-16(17)19(24-20)23-18-11-14(2)25-26-18/h3-11H,12H2,1-2H3,(H3,21,22,23,24,25,26)/f/h21,23,25H
InChI_3D	1S/C20H20N6/c1-13-7-9-15(10-8-13)12-21-20-22-17-6-4-3-5-16(17)19(24-20)23-18-11-14(2)25-26-18/h3-11H,12H2,1-2H3,(H3,21,22,23,24,25,26)
AuxInfo	1/1/N:18,19,1,2,3,8,4,5,6,7,9,20,11,14,12,10,13,15,16,17,26,21,25,22,24,23/E:(7,8)(9,10)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCCNNNNNNHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;;d3;s4d5;s6d7;d8s10;d9;s9;s10;;s11;s14;s12;s13d17;d16s17;d15;s14s23;s15s16;s17s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s19;s20;s20;s24;s25;s26;/rC:;0,1.0056,0;.8679,-.4977,0;5.2058,5.0213,0;3.4708,5.0208,0;5.2061,4.0161,0;3.4711,4.0156,0;.8679,1.5135,0;3.5711,-2.9937,0;1.7371,0,0;4.3381,5.5186,0;4.3387,3.5082,0;1.7358,1.0056,0;4.5507,-3.2024,0;3.4697,-1.999,0;2.6038,-.4989,0;3.4735,1.0079,0;4.3378,6.5186,0;4.9558,-4.1167,0;4.3391,2.5082,0;2.6012,1.5123,0;3.4748,.0023,0;4.3824,-1.5894,0;5.054,-2.3365,0;2.6037,-1.4989,0;4.3394,1.5082,0;-.4326,-.2506,0;-.4337,1.2543,0;.8677,-.9977,0;5.6383,5.2721,0;3.038,5.2713,0;5.6399,3.7676,0;3.0374,3.7667,0;.8679,2.0135,0;3.199,-3.3276,0;4.8378,6.5187,0;3.8378,6.5184,0;4.3376,7.0186,0;5.413,-3.9141,0;4.4987,-4.3193,0;5.1584,-4.5738,0;4.8391,2.5083,0;3.8391,2.508,0;5.5513,-2.2852,0;2.1707,-1.7489,0;4.7725,1.2583,0;
Duplicates	CHEMBL5192947
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192947.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192947.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192947.sdf