CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186870_p7 (2528748)

Formula C₁₇H₁₉N₄

MW 279.36

InChIKey OUFZCVHNDRCIHP-XYZRPTDBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 40

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.54

logP 2.0993

PSA 65.45

MR 87.0688

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 220.91737

PM7_Total_Energy_ev -3082.34104

PM7_Electronic_Energy_ev -22577.25856

PM7_Dipole_Debye 10.24478

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.807

PM7_LUMO_Energy_ev -3.968

PM7_COSMO_Area_square_ang 325.28

PM7_COSMO_Volue_cubic_ang 348.27

PM7_Electron_Affinity_ev 3.968

PM7_Ionization_Energy_ev 11.807

PM7_Energy_Gap_ev 7.839

PM7_Global_Hardness_ev 3.9195

PM7_Global_Softness_ev 0.25513458349279244

PM7_Chemical_Potential_ev -7.8875

PM7_Electronigativity_ev 7.8875

PM7_Back_Donation_Energy_ev -0.979875

PM7_Electrophilicity_ev 7.936300070162011

OPENEYE_Name [4-(2-phenylethylamino)quinazolin-2-yl]methylammonium

SMILES c1ccc(cc1)CCNc2c3ccccc3nc(n2)C[NH3+]

Canonical_SMILES [NH3+]Cc1nc(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)/p+1/fC17H19N4/h18-19H/q+1

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)/p+1

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:40nCCCCCCCCCCCCCCCCCNNN+NHHHHHHHHHHHHHHHHHHH/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;s20;/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;4.8396,.6423,0;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;4.0892,1.9411,0;4.7723,1.7583,0;3.2197,-2.432,0;3.7197,-1.566,0;5.2726,.8924,0;4.4067,.3922,0;2.1707,-1.7489,0;5.0898,.2094,0;

Duplicates CHEMBL5186870_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186870_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186870_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186870_p7.sdf

Formula	C₁₇H₁₉N₄
MW	279.36
InChIKey	OUFZCVHNDRCIHP-XYZRPTDBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	40
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.54
logP	2.0993
PSA	65.45
MR	87.0688
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	220.91737
PM7_Total_Energy_ev	-3082.34104
PM7_Electronic_Energy_ev	-22577.25856
PM7_Dipole_Debye	10.24478
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.807
PM7_LUMO_Energy_ev	-3.968
PM7_COSMO_Area_square_ang	325.28
PM7_COSMO_Volue_cubic_ang	348.27
PM7_Electron_Affinity_ev	3.968
PM7_Ionization_Energy_ev	11.807
PM7_Energy_Gap_ev	7.839
PM7_Global_Hardness_ev	3.9195
PM7_Global_Softness_ev	0.25513458349279244
PM7_Chemical_Potential_ev	-7.8875
PM7_Electronigativity_ev	7.8875
PM7_Back_Donation_Energy_ev	-0.979875
PM7_Electrophilicity_ev	7.936300070162011
OPENEYE_Name	[4-(2-phenylethylamino)quinazolin-2-yl]methylammonium
SMILES	c1ccc(cc1)CCNc2c3ccccc3nc(n2)C[NH3+]
Canonical_SMILES	[NH3+]Cc1nc(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)/p+1/fC17H19N4/h18-19H/q+1
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)/p+1
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:40nCCCCCCCCCCCCCCCCCNNN+NHHHHHHHHHHHHHHHHHHH/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;s20;/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;4.8396,.6423,0;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;4.0892,1.9411,0;4.7723,1.7583,0;3.2197,-2.432,0;3.7197,-1.566,0;5.2726,.8924,0;4.4067,.3922,0;2.1707,-1.7489,0;5.0898,.2094,0;
Duplicates	CHEMBL5186870_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186870_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186870_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186870_p7.sdf