CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106324 (6650)

Formula C₂₁H₁₆N₂O₂

MW 328.37

InChIKey KPZKWHCNCCPJEM-DVIAZDKANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.5

logP 5.2112

PSA 62.22

MR 100.718

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 14.77319

PM7_Total_Energy_ev -3757.44514

PM7_Electronic_Energy_ev -28701.87991

PM7_Dipole_Debye 2.26907

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.457

PM7_LUMO_Energy_ev -1.807

PM7_COSMO_Area_square_ang 339.66

PM7_COSMO_Volue_cubic_ang 387.11

PM7_Electron_Affinity_ev 1.807

PM7_Ionization_Energy_ev 8.457

PM7_Energy_Gap_ev 6.65

PM7_Global_Hardness_ev 3.325

PM7_Global_Softness_ev 0.3007518796992481

PM7_Chemical_Potential_ev -5.132

PM7_Electronigativity_ev 5.132

PM7_Back_Donation_Energy_ev -0.83125

PM7_Electrophilicity_ev 3.960514887218045

OPENEYE_Name 4-(acridin-9-ylamino)-3-methyl-benzoic acid

SMILES c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4C)C(=O)O

Canonical_SMILES Cc1cc(ccc1Nc1c2ccccc2nc2c1cccc2)C(=O)O

InChI 1/C21H16N2O2/c1-13-12-14(21(24)25)10-11-17(13)23-20-15-6-2-4-8-18(15)22-19-9-5-3-7-16(19)20/h2-12H,1H3,(H,22,23)(H,24,25)/f/h23-24H

InChI_3D 1S/C21H16N2O2/c1-13-12-14(21(24)25)10-11-17(13)23-20-15-6-2-4-8-18(15)22-19-9-5-3-7-16(19)20/h2-12H,1H3,(H,22,23)(H,24,25)

AuxInfo 1/1/N:21,1,2,3,4,5,6,8,9,7,10,11,15,14,12,13,18,16,17,19,20,22,23,24,25/E:(2,3)(4,5)(6,7)(8,9)(15,16)(18,19)(24,25)/F:21,1,2,3,4,5,6,8,9,7,10,11,15,14,12,13,18,16,17,19,20,22,23,25,24/E:(2,3)(4,5)(6,7)(8,9)(15,16)(18,19)/rA:41nCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;;s3;d4;d7;;d5;s6;s7d11;s11;d8s12;s9s13;s10d15;s12d13;s14;s15;s16d17;s18s19;d20;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s23;s25;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;-.6653,3.1282,0;.8679,-1.5033,0;4.3422,-1.5068,0;.2065,2.6279,0;.1982,4.633,0;1.7358,0,0;3.4735,.0022,0;-.6651,4.1282,0;1.07,4.1327,0;1.7371,-1.0057,0;3.4738,-1.0059,0;1.0786,3.1276,0;2.6012,.5067,0;-1.5324,4.6259,0;1.9332,4.6376,0;2.6038,-1.5046,0;2.5965,2.2567,0;-2.3971,4.1236,0;-1.5351,5.6259,0;-.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;-1.098,2.8776,0;.8677,-2.0033,0;4.3417,-2.0068,0;.2064,2.1279,0;.1961,5.133,0;2.1857,4.206,0;1.6808,5.0692,0;2.3648,4.89,0;3.0289,2.5078,0;-1.9688,5.8747,0;

Duplicates CHEMBL106324

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106324.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106324.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106324.sdf

Formula	C₂₁H₁₆N₂O₂
MW	328.37
InChIKey	KPZKWHCNCCPJEM-DVIAZDKANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.5
logP	5.2112
PSA	62.22
MR	100.718
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	14.77319
PM7_Total_Energy_ev	-3757.44514
PM7_Electronic_Energy_ev	-28701.87991
PM7_Dipole_Debye	2.26907
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.457
PM7_LUMO_Energy_ev	-1.807
PM7_COSMO_Area_square_ang	339.66
PM7_COSMO_Volue_cubic_ang	387.11
PM7_Electron_Affinity_ev	1.807
PM7_Ionization_Energy_ev	8.457
PM7_Energy_Gap_ev	6.65
PM7_Global_Hardness_ev	3.325
PM7_Global_Softness_ev	0.3007518796992481
PM7_Chemical_Potential_ev	-5.132
PM7_Electronigativity_ev	5.132
PM7_Back_Donation_Energy_ev	-0.83125
PM7_Electrophilicity_ev	3.960514887218045
OPENEYE_Name	4-(acridin-9-ylamino)-3-methyl-benzoic acid
SMILES	c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4C)C(=O)O
Canonical_SMILES	Cc1cc(ccc1Nc1c2ccccc2nc2c1cccc2)C(=O)O
InChI	1/C21H16N2O2/c1-13-12-14(21(24)25)10-11-17(13)23-20-15-6-2-4-8-18(15)22-19-9-5-3-7-16(19)20/h2-12H,1H3,(H,22,23)(H,24,25)/f/h23-24H
InChI_3D	1S/C21H16N2O2/c1-13-12-14(21(24)25)10-11-17(13)23-20-15-6-2-4-8-18(15)22-19-9-5-3-7-16(19)20/h2-12H,1H3,(H,22,23)(H,24,25)
AuxInfo	1/1/N:21,1,2,3,4,5,6,8,9,7,10,11,15,14,12,13,18,16,17,19,20,22,23,24,25/E:(2,3)(4,5)(6,7)(8,9)(15,16)(18,19)(24,25)/F:21,1,2,3,4,5,6,8,9,7,10,11,15,14,12,13,18,16,17,19,20,22,23,25,24/E:(2,3)(4,5)(6,7)(8,9)(15,16)(18,19)/rA:41nCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;;s3;d4;d7;;d5;s6;s7d11;s11;d8s12;s9s13;s10d15;s12d13;s14;s15;s16d17;s18s19;d20;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s23;s25;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;-.6653,3.1282,0;.8679,-1.5033,0;4.3422,-1.5068,0;.2065,2.6279,0;.1982,4.633,0;1.7358,0,0;3.4735,.0022,0;-.6651,4.1282,0;1.07,4.1327,0;1.7371,-1.0057,0;3.4738,-1.0059,0;1.0786,3.1276,0;2.6012,.5067,0;-1.5324,4.6259,0;1.9332,4.6376,0;2.6038,-1.5046,0;2.5965,2.2567,0;-2.3971,4.1236,0;-1.5351,5.6259,0;-.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;-1.098,2.8776,0;.8677,-2.0033,0;4.3417,-2.0068,0;.2064,2.1279,0;.1961,5.133,0;2.1857,4.206,0;1.6808,5.0692,0;2.3648,4.89,0;3.0289,2.5078,0;-1.9688,5.8747,0;
Duplicates	CHEMBL106324
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106324.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106324.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106324.sdf