CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110676_p0_t0 (11549)

Formula C₂₁H₁₉N₃O

MW 329.4

InChIKey OVIABDZPGHSRTO-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.81

logP 5.0339

PSA 63.4

MR 103.332

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 51.74112

PM7_Total_Energy_ev -3688.80779

PM7_Electronic_Energy_ev -30254.62526

PM7_Dipole_Debye 2.09576

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.82

PM7_LUMO_Energy_ev -0.376

PM7_COSMO_Area_square_ang 340.67

PM7_COSMO_Volue_cubic_ang 400.16

PM7_Electron_Affinity_ev 0.376

PM7_Ionization_Energy_ev 7.82

PM7_Energy_Gap_ev 7.444

PM7_Global_Hardness_ev 3.722

PM7_Global_Softness_ev 0.2686727565824825

PM7_Chemical_Potential_ev -4.098

PM7_Electronigativity_ev 4.098

PM7_Back_Donation_Energy_ev -0.9305

PM7_Electrophilicity_ev 2.2559919398173025

OPENEYE_Name 3-methoxy-4-[(~{Z})-(4-methyl-10~{H}-acridin-9-ylidene)amino]aniline

SMILES c1ccc2c(c1)c(=Nc3ccc(cc3OC)N)c4cccc(c4[nH]2)C

Canonical_SMILES COc1cc(N)ccc1/N=c1/c2ccccc2[nH]c2c1cccc2C

InChI 1/C21H19N3O/c1-13-6-5-8-16-20(13)23-17-9-4-3-7-15(17)21(16)24-18-11-10-14(22)12-19(18)25-2/h3-12H,22H2,1-2H3,(H,23,24)/f/h23H

InChI_3D 1S/C21H19N3O/c1-13-6-5-8-16-20(13)23-17-9-4-3-7-15(17)21(16)24-18-11-10-14(22)12-19(18)25-2/h3-12H,22H2,1-2H3,(H,23,24)

AuxInfo 1/1/N:20,21,1,2,3,6,4,5,8,9,7,10,13,17,11,12,15,14,18,16,19,24,23,22,25/F:m/rA:44nCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;;s2;d7;;d4;s5;d6;s7;d8s11;d12s13;s9d10;s10d14;s11s12;s13;;s14w19;s15s16;s17;s18s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s23;s24;s24;/rC:;0,-1.0057,0;5.2154,.0028,0;.8679,.5079,0;4.3415,.5094,0;5.2158,-1.0053,0;4.9801,2.6329,0;.8679,-1.5033,0;5.8449,3.1352,0;4.9776,4.6381,0;1.7358,0,0;3.4735,.0022,0;4.3422,-1.5068,0;4.1097,3.1357,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.848,4.1352,0;4.1041,4.1409,0;2.6012,.5067,0;4.3412,-2.5068,0;2.372,4.1414,0;2.5965,2.2567,0;2.6038,-1.5046,0;6.7149,4.6337,0;3.2382,4.6411,0;-.4337,.2487,0;-.4326,-1.2564,0;5.6486,.2525,0;.8679,1.0079,0;4.3406,1.0094,0;5.6486,-1.2557,0;4.9807,2.1329,0;.8677,-2.0033,0;6.2778,2.8851,0;4.9793,5.1381,0;4.8412,-2.5073,0;3.8412,-2.5063,0;4.3407,-3.0068,0;2.6219,3.7083,0;2.1221,4.5744,0;1.9389,3.8915,0;2.6033,-2.0046,0;6.7158,5.1337,0;7.1475,4.383,0;

Duplicates CHEMBL110676_p0_t0;CHEMBL1204322_m2_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110676_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110676_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110676_p0_t0.sdf

Formula	C₂₁H₁₉N₃O
MW	329.4
InChIKey	OVIABDZPGHSRTO-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.81
logP	5.0339
PSA	63.4
MR	103.332
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	51.74112
PM7_Total_Energy_ev	-3688.80779
PM7_Electronic_Energy_ev	-30254.62526
PM7_Dipole_Debye	2.09576
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.82
PM7_LUMO_Energy_ev	-0.376
PM7_COSMO_Area_square_ang	340.67
PM7_COSMO_Volue_cubic_ang	400.16
PM7_Electron_Affinity_ev	0.376
PM7_Ionization_Energy_ev	7.82
PM7_Energy_Gap_ev	7.444
PM7_Global_Hardness_ev	3.722
PM7_Global_Softness_ev	0.2686727565824825
PM7_Chemical_Potential_ev	-4.098
PM7_Electronigativity_ev	4.098
PM7_Back_Donation_Energy_ev	-0.9305
PM7_Electrophilicity_ev	2.2559919398173025
OPENEYE_Name	3-methoxy-4-[(~{Z})-(4-methyl-10~{H}-acridin-9-ylidene)amino]aniline
SMILES	c1ccc2c(c1)c(=Nc3ccc(cc3OC)N)c4cccc(c4[nH]2)C
Canonical_SMILES	COc1cc(N)ccc1/N=c1/c2ccccc2[nH]c2c1cccc2C
InChI	1/C21H19N3O/c1-13-6-5-8-16-20(13)23-17-9-4-3-7-15(17)21(16)24-18-11-10-14(22)12-19(18)25-2/h3-12H,22H2,1-2H3,(H,23,24)/f/h23H
InChI_3D	1S/C21H19N3O/c1-13-6-5-8-16-20(13)23-17-9-4-3-7-15(17)21(16)24-18-11-10-14(22)12-19(18)25-2/h3-12H,22H2,1-2H3,(H,23,24)
AuxInfo	1/1/N:20,21,1,2,3,6,4,5,8,9,7,10,13,17,11,12,15,14,18,16,19,24,23,22,25/F:m/rA:44nCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;;s2;d7;;d4;s5;d6;s7;d8s11;d12s13;s9d10;s10d14;s11s12;s13;;s14w19;s15s16;s17;s18s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s23;s24;s24;/rC:;0,-1.0057,0;5.2154,.0028,0;.8679,.5079,0;4.3415,.5094,0;5.2158,-1.0053,0;4.9801,2.6329,0;.8679,-1.5033,0;5.8449,3.1352,0;4.9776,4.6381,0;1.7358,0,0;3.4735,.0022,0;4.3422,-1.5068,0;4.1097,3.1357,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.848,4.1352,0;4.1041,4.1409,0;2.6012,.5067,0;4.3412,-2.5068,0;2.372,4.1414,0;2.5965,2.2567,0;2.6038,-1.5046,0;6.7149,4.6337,0;3.2382,4.6411,0;-.4337,.2487,0;-.4326,-1.2564,0;5.6486,.2525,0;.8679,1.0079,0;4.3406,1.0094,0;5.6486,-1.2557,0;4.9807,2.1329,0;.8677,-2.0033,0;6.2778,2.8851,0;4.9793,5.1381,0;4.8412,-2.5073,0;3.8412,-2.5063,0;4.3407,-3.0068,0;2.6219,3.7083,0;2.1221,4.5744,0;1.9389,3.8915,0;2.6033,-2.0046,0;6.7158,5.1337,0;7.1475,4.383,0;
Duplicates	CHEMBL110676_p0_t0;CHEMBL1204322_m2_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110676_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110676_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110676_p0_t0.sdf