CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110768 (11655)

Formula C₂₂H₁₉N₃O₂

MW 357.41

InChIKey GKMFVDPEZNHHHQ-PWIKPTQSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.02

logP 4.9464

PSA 74.25

MR 109.643

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 17.24273

PM7_Total_Energy_ev -4106.97859

PM7_Electronic_Energy_ev -32411.10361

PM7_Dipole_Debye 2.37424

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.914

PM7_LUMO_Energy_ev -1.383

PM7_COSMO_Area_square_ang 377.09

PM7_COSMO_Volue_cubic_ang 426.99

PM7_Electron_Affinity_ev 1.383

PM7_Ionization_Energy_ev 7.914

PM7_Energy_Gap_ev 6.531

PM7_Global_Hardness_ev 3.2655

PM7_Global_Softness_ev 0.3062318174858368

PM7_Chemical_Potential_ev -4.6485

PM7_Electronigativity_ev 4.6485

PM7_Back_Donation_Energy_ev -0.816375

PM7_Electrophilicity_ev 3.3086131143775837

OPENEYE_Name 2-[4-[[3-(methylamino)acridin-9-yl]amino]phenyl]acetic acid

SMILES c1ccc2c(c1)c(c3ccc(cc3n2)NC)Nc4ccc(cc4)CC(=O)O

Canonical_SMILES CNc1ccc2c(c1)nc1c(c2Nc2ccc(cc2)CC(=O)O)cccc1

InChI 1/C22H19N3O2/c1-23-16-10-11-18-20(13-16)25-19-5-3-2-4-17(19)22(18)24-15-8-6-14(7-9-15)12-21(26)27/h2-11,13,23H,12H2,1H3,(H,24,25)(H,26,27)/f/h24,26H

InChI_3D 1S/C22H19N3O2/c1-23-16-10-11-18-20(13-16)25-19-5-3-2-4-17(19)22(18)24-15-8-6-14(7-9-15)12-21(26)27/h2-11,13,23H,12H2,1H3,(H,24,25)(H,26,27)

AuxInfo 1/1/N:21,1,2,3,7,5,6,9,10,8,4,22,11,14,17,18,12,13,15,16,20,19,25,24,23,26,27/E:(6,7)(8,9)(26,27)/F:21,1,2,3,7,5,6,9,10,8,4,22,11,14,17,18,12,13,15,16,20,19,25,24,23,27,26/E:(6,7)(8,9)/rA:46nCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d4;d5;s6;;d3;s4;s5d6;d7s12;s11s13;s9d10;s8d11;s12d13;;;s14s20;s15d16;s17s19;s18s21;d20;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s24;s25;s27;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;5.8537,3.1456,0;4.9822,4.6458,0;.8679,-1.5033,0;5.2154,.0028,0;4.9845,2.6406,0;4.113,4.1409,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;5.8481,4.1456,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;5.2158,-1.0053,0;2.6012,.5067,0;7.5775,5.1502,0;6.9478,-1.0071,0;6.7128,4.6479,0;2.6038,-1.5046,0;2.5965,2.2567,0;6.0813,-1.5062,0;8.4448,4.6525,0;7.5748,6.1502,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;6.2877,2.8974,0;4.9815,5.1458,0;.8677,-2.0033,0;5.6486,.2525,0;4.9873,2.1407,0;3.68,4.391,0;4.3417,-2.0068,0;6.6983,-.5738,0;7.1974,-1.4404,0;7.3811,-.7575,0;6.4616,5.0802,0;6.9639,4.2156,0;2.1628,2.5055,0;6.0808,-2.0062,0;8.0071,6.4014,0;

Duplicates CHEMBL110768;CHEMBL3277338_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110768.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110768.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110768.sdf

Formula	C₂₂H₁₉N₃O₂
MW	357.41
InChIKey	GKMFVDPEZNHHHQ-PWIKPTQSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.02
logP	4.9464
PSA	74.25
MR	109.643
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	17.24273
PM7_Total_Energy_ev	-4106.97859
PM7_Electronic_Energy_ev	-32411.10361
PM7_Dipole_Debye	2.37424
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.914
PM7_LUMO_Energy_ev	-1.383
PM7_COSMO_Area_square_ang	377.09
PM7_COSMO_Volue_cubic_ang	426.99
PM7_Electron_Affinity_ev	1.383
PM7_Ionization_Energy_ev	7.914
PM7_Energy_Gap_ev	6.531
PM7_Global_Hardness_ev	3.2655
PM7_Global_Softness_ev	0.3062318174858368
PM7_Chemical_Potential_ev	-4.6485
PM7_Electronigativity_ev	4.6485
PM7_Back_Donation_Energy_ev	-0.816375
PM7_Electrophilicity_ev	3.3086131143775837
OPENEYE_Name	2-[4-[[3-(methylamino)acridin-9-yl]amino]phenyl]acetic acid
SMILES	c1ccc2c(c1)c(c3ccc(cc3n2)NC)Nc4ccc(cc4)CC(=O)O
Canonical_SMILES	CNc1ccc2c(c1)nc1c(c2Nc2ccc(cc2)CC(=O)O)cccc1
InChI	1/C22H19N3O2/c1-23-16-10-11-18-20(13-16)25-19-5-3-2-4-17(19)22(18)24-15-8-6-14(7-9-15)12-21(26)27/h2-11,13,23H,12H2,1H3,(H,24,25)(H,26,27)/f/h24,26H
InChI_3D	1S/C22H19N3O2/c1-23-16-10-11-18-20(13-16)25-19-5-3-2-4-17(19)22(18)24-15-8-6-14(7-9-15)12-21(26)27/h2-11,13,23H,12H2,1H3,(H,24,25)(H,26,27)
AuxInfo	1/1/N:21,1,2,3,7,5,6,9,10,8,4,22,11,14,17,18,12,13,15,16,20,19,25,24,23,26,27/E:(6,7)(8,9)(26,27)/F:21,1,2,3,7,5,6,9,10,8,4,22,11,14,17,18,12,13,15,16,20,19,25,24,23,27,26/E:(6,7)(8,9)/rA:46nCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d4;d5;s6;;d3;s4;s5d6;d7s12;s11s13;s9d10;s8d11;s12d13;;;s14s20;s15d16;s17s19;s18s21;d20;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s24;s25;s27;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;5.8537,3.1456,0;4.9822,4.6458,0;.8679,-1.5033,0;5.2154,.0028,0;4.9845,2.6406,0;4.113,4.1409,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;5.8481,4.1456,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;5.2158,-1.0053,0;2.6012,.5067,0;7.5775,5.1502,0;6.9478,-1.0071,0;6.7128,4.6479,0;2.6038,-1.5046,0;2.5965,2.2567,0;6.0813,-1.5062,0;8.4448,4.6525,0;7.5748,6.1502,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;6.2877,2.8974,0;4.9815,5.1458,0;.8677,-2.0033,0;5.6486,.2525,0;4.9873,2.1407,0;3.68,4.391,0;4.3417,-2.0068,0;6.6983,-.5738,0;7.1974,-1.4404,0;7.3811,-.7575,0;6.4616,5.0802,0;6.9639,4.2156,0;2.1628,2.5055,0;6.0808,-2.0062,0;8.0071,6.4014,0;
Duplicates	CHEMBL110768;CHEMBL3277338_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110768.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110768.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110768.sdf