CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186870_p0 (2528747)

Formula C₁₇H₁₈N₄

MW 278.36

InChIKey OUFZCVHNDRCIHP-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.54

logP 3.5164

PSA 63.83

MR 85.8111

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 80.17124

PM7_Total_Energy_ev -3075.14323

PM7_Electronic_Energy_ev -22138.637

PM7_Dipole_Debye 5.6922

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.923

PM7_LUMO_Energy_ev -1.005

PM7_COSMO_Area_square_ang 325.42

PM7_COSMO_Volue_cubic_ang 348.68

PM7_Electron_Affinity_ev 1.005

PM7_Ionization_Energy_ev 8.923

PM7_Energy_Gap_ev 7.918

PM7_Global_Hardness_ev 3.959

PM7_Global_Softness_ev 0.2525890376357666

PM7_Chemical_Potential_ev -4.964

PM7_Electronigativity_ev 4.964

PM7_Back_Donation_Energy_ev -0.98975

PM7_Electrophilicity_ev 3.1120606213690327

OPENEYE_Name 2-(aminomethyl)-~{N}-(2-phenylethyl)quinazolin-4-amine

SMILES c1ccc(cc1)CCNc2c3ccccc3nc(n2)CN

Canonical_SMILES NCc1nc(NCCc2ccccc2)c2c(n1)cccc2

InChI 1/C17H18N4/c18-12-16-20-15-9-5-4-8-14(15)17(21-16)19-11-10-13-6-2-1-3-7-13/h1-9H,10-12,18H2,(H,19,20,21)/f/h19H

InChI_3D 1S/C17H18N4/c18-12-16-20-15-9-5-4-8-14(15)17(21-16)19-11-10-13-6-2-1-3-7-13/h1-9H,10-12,18H2,(H,19,20,21)

AuxInfo 1/1/N:1,3,4,2,5,7,8,6,9,15,17,16,11,10,12,14,13,20,21,18,19/E:(2,3)(6,7)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s10;;s11;s14;s15;s12d14;d13s14;s16;s13s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s20;s20;s21;/rC:6.9427,-4.0044,0;;6.078,-4.5069,0;6.9456,-3.0044,0;0,1.0056,0;.8679,-.4977,0;5.2075,-4.0042,0;6.0752,-2.5017,0;.8679,1.5135,0;1.7371,0,0;5.2017,-2.9991,0;1.7358,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;4.3357,-2.499,0;4.3394,1.5082,0;3.4697,-1.999,0;2.6012,1.5123,0;3.4748,.0023,0;5.2052,2.0084,0;2.6037,-1.4989,0;7.3757,-4.2545,0;-.4326,-.2506,0;6.0787,-5.0069,0;7.379,-2.7551,0;-.4337,1.2543,0;.8677,-.9977,0;4.7752,-4.2555,0;6.0767,-2.0017,0;.8679,2.0135,0;4.0857,-2.932,0;4.5857,-2.066,0;4.5895,1.0752,0;4.0892,1.9411,0;3.2197,-2.432,0;3.7197,-1.566,0;5.6383,1.7586,0;5.2051,2.5084,0;2.1707,-1.7489,0;

Duplicates CHEMBL5186870_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186870_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186870_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186870_p0.sdf

Formula	C₁₇H₁₈N₄
MW	278.36
InChIKey	OUFZCVHNDRCIHP-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.54
logP	3.5164
PSA	63.83
MR	85.8111
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	80.17124
PM7_Total_Energy_ev	-3075.14323
PM7_Electronic_Energy_ev	-22138.637
PM7_Dipole_Debye	5.6922
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.923
PM7_LUMO_Energy_ev	-1.005
PM7_COSMO_Area_square_ang	325.42
PM7_COSMO_Volue_cubic_ang	348.68
PM7_Electron_Affinity_ev	1.005
PM7_Ionization_Energy_ev	8.923
PM7_Energy_Gap_ev	7.918
PM7_Global_Hardness_ev	3.959
PM7_Global_Softness_ev	0.2525890376357666
PM7_Chemical_Potential_ev	-4.964
PM7_Electronigativity_ev	4.964
PM7_Back_Donation_Energy_ev	-0.98975
PM7_Electrophilicity_ev	3.1120606213690327
OPENEYE_Name	2-(aminomethyl)-~{N}-(2-phenylethyl)quinazolin-4-amine
SMILES	c1ccc(cc1)CCNc2c3ccccc3nc(n2)CN
Canonical_SMILES	NCc1nc(NCCc2ccccc2)c2c(n1)cccc2
InChI	1/C17H18N4/c18-12-16-20-15-9-5-4-8-14(15)17(21-16)19-11-10-13-6-2-1-3-7-13/h1-9H,10-12,18H2,(H,19,20,21)/f/h19H
InChI_3D	1S/C17H18N4/c18-12-16-20-15-9-5-4-8-14(15)17(21-16)19-11-10-13-6-2-1-3-7-13/h1-9H,10-12,18H2,(H,19,20,21)
AuxInfo	1/1/N:1,3,4,2,5,7,8,6,9,15,17,16,11,10,12,14,13,20,21,18,19/E:(2,3)(6,7)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s10;;s11;s14;s15;s12d14;d13s14;s16;s13s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s20;s20;s21;/rC:6.9427,-4.0044,0;;6.078,-4.5069,0;6.9456,-3.0044,0;0,1.0056,0;.8679,-.4977,0;5.2075,-4.0042,0;6.0752,-2.5017,0;.8679,1.5135,0;1.7371,0,0;5.2017,-2.9991,0;1.7358,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;4.3357,-2.499,0;4.3394,1.5082,0;3.4697,-1.999,0;2.6012,1.5123,0;3.4748,.0023,0;5.2052,2.0084,0;2.6037,-1.4989,0;7.3757,-4.2545,0;-.4326,-.2506,0;6.0787,-5.0069,0;7.379,-2.7551,0;-.4337,1.2543,0;.8677,-.9977,0;4.7752,-4.2555,0;6.0767,-2.0017,0;.8679,2.0135,0;4.0857,-2.932,0;4.5857,-2.066,0;4.5895,1.0752,0;4.0892,1.9411,0;3.2197,-2.432,0;3.7197,-1.566,0;5.6383,1.7586,0;5.2051,2.5084,0;2.1707,-1.7489,0;
Duplicates	CHEMBL5186870_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186870_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186870_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186870_p0.sdf