CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107067 (7507)

Formula C₂₀H₁₇N₃

MW 299.37

InChIKey XGFSIWJJHYYEPO-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.73

logP 5.6764

PSA 50.94

MR 98.1631

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 104.52238

PM7_Total_Energy_ev -3243.3657

PM7_Electronic_Energy_ev -25153.71659

PM7_Dipole_Debye 4.25292

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.619

PM7_LUMO_Energy_ev -1.477

PM7_COSMO_Area_square_ang 323.12

PM7_COSMO_Volue_cubic_ang 362.67

PM7_Electron_Affinity_ev 1.477

PM7_Ionization_Energy_ev 7.619

PM7_Energy_Gap_ev 6.142

PM7_Global_Hardness_ev 3.071

PM7_Global_Softness_ev 0.32562683165092804

PM7_Chemical_Potential_ev -4.548

PM7_Electronigativity_ev 4.548

PM7_Back_Donation_Energy_ev -0.76775

PM7_Electrophilicity_ev 3.3676821882123087

OPENEYE_Name ~{N}4-acridin-9-yl-2-methyl-benzene-1,4-diamine

SMILES c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(c(c4)C)N

Canonical_SMILES Nc1ccc(cc1C)Nc1c2ccccc2nc2c1cccc2

InChI 1/C20H17N3/c1-13-12-14(10-11-17(13)21)22-20-15-6-2-4-8-18(15)23-19-9-5-3-7-16(19)20/h2-12H,21H2,1H3,(H,22,23)/f/h22H

InChI_3D 1S/C20H17N3/c1-13-12-14(10-11-17(13)21)22-20-15-6-2-4-8-18(15)23-19-9-5-3-7-16(19)20/h2-12H,21H2,1H3,(H,22,23)

AuxInfo 1/1/N:20,1,2,3,4,5,6,7,8,9,10,11,14,17,12,13,18,15,16,19,22,23,21/E:(2,3)(4,5)(6,7)(8,9)(15,16)(18,19)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;d9;;d5;s6;s11;d7s12;s8s13;s9d11;s10d14;s12d13;s14;s15d16;s18;s17s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s22;s22;s23;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.3422,-1.5068,0;4.1042,4.1358,0;4.9733,4.6407,0;4.9757,2.6355,0;1.7358,0,0;3.4735,.0022,0;5.8448,3.1404,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;5.8481,4.1456,0;2.6012,.5067,0;7.3601,2.265,0;2.6038,-1.5046,0;6.7128,4.6479,0;2.5965,2.2567,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;4.3417,-2.0068,0;3.6701,4.384,0;4.9705,5.1407,0;4.9763,2.1355,0;7.11,1.8321,0;7.6103,2.698,0;7.7931,2.0149,0;6.7114,5.1479,0;7.1465,4.3991,0;2.1628,2.5055,0;

Duplicates CHEMBL107067

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107067.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107067.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107067.sdf

Formula	C₂₀H₁₇N₃
MW	299.37
InChIKey	XGFSIWJJHYYEPO-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.73
logP	5.6764
PSA	50.94
MR	98.1631
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	104.52238
PM7_Total_Energy_ev	-3243.3657
PM7_Electronic_Energy_ev	-25153.71659
PM7_Dipole_Debye	4.25292
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.619
PM7_LUMO_Energy_ev	-1.477
PM7_COSMO_Area_square_ang	323.12
PM7_COSMO_Volue_cubic_ang	362.67
PM7_Electron_Affinity_ev	1.477
PM7_Ionization_Energy_ev	7.619
PM7_Energy_Gap_ev	6.142
PM7_Global_Hardness_ev	3.071
PM7_Global_Softness_ev	0.32562683165092804
PM7_Chemical_Potential_ev	-4.548
PM7_Electronigativity_ev	4.548
PM7_Back_Donation_Energy_ev	-0.76775
PM7_Electrophilicity_ev	3.3676821882123087
OPENEYE_Name	~{N}4-acridin-9-yl-2-methyl-benzene-1,4-diamine
SMILES	c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(c(c4)C)N
Canonical_SMILES	Nc1ccc(cc1C)Nc1c2ccccc2nc2c1cccc2
InChI	1/C20H17N3/c1-13-12-14(10-11-17(13)21)22-20-15-6-2-4-8-18(15)23-19-9-5-3-7-16(19)20/h2-12H,21H2,1H3,(H,22,23)/f/h22H
InChI_3D	1S/C20H17N3/c1-13-12-14(10-11-17(13)21)22-20-15-6-2-4-8-18(15)23-19-9-5-3-7-16(19)20/h2-12H,21H2,1H3,(H,22,23)
AuxInfo	1/1/N:20,1,2,3,4,5,6,7,8,9,10,11,14,17,12,13,18,15,16,19,22,23,21/E:(2,3)(4,5)(6,7)(8,9)(15,16)(18,19)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;d9;;d5;s6;s11;d7s12;s8s13;s9d11;s10d14;s12d13;s14;s15d16;s18;s17s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s22;s22;s23;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.3422,-1.5068,0;4.1042,4.1358,0;4.9733,4.6407,0;4.9757,2.6355,0;1.7358,0,0;3.4735,.0022,0;5.8448,3.1404,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;5.8481,4.1456,0;2.6012,.5067,0;7.3601,2.265,0;2.6038,-1.5046,0;6.7128,4.6479,0;2.5965,2.2567,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;4.3417,-2.0068,0;3.6701,4.384,0;4.9705,5.1407,0;4.9763,2.1355,0;7.11,1.8321,0;7.6103,2.698,0;7.7931,2.0149,0;6.7114,5.1479,0;7.1465,4.3991,0;2.1628,2.5055,0;
Duplicates	CHEMBL107067
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107067.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107067.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107067.sdf