CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108404 (8985)

Formula C₂₂H₂₀N₄O₂

MW 372.43

InChIKey PEKUPFRACRBFRB-XBXBPLPCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.03

logP 5.6149

PSA 89.27

MR 112.253

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 24.40534

PM7_Total_Energy_ev -4306.55594

PM7_Electronic_Energy_ev -35212.43907

PM7_Dipole_Debye 4.98696

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.271

PM7_LUMO_Energy_ev -1.645

PM7_COSMO_Area_square_ang 395.98

PM7_COSMO_Volue_cubic_ang 439.54

PM7_Electron_Affinity_ev 1.645

PM7_Ionization_Energy_ev 8.271

PM7_Energy_Gap_ev 6.626

PM7_Global_Hardness_ev 3.313

PM7_Global_Softness_ev 0.3018412315122246

PM7_Chemical_Potential_ev -4.958

PM7_Electronigativity_ev 4.958

PM7_Back_Donation_Energy_ev -0.82825

PM7_Electrophilicity_ev 3.7098949592514336

OPENEYE_Name [3-(acridin-9-ylamino)-5-amino-phenyl]methyl ~{N}-methylcarbamate

SMILES c1ccc2c(c1)c(c3ccccc3n2)Nc4cc(cc(c4)N)COC(=O)NC

Canonical_SMILES CNC(=O)OCc1cc(cc(c1)N)Nc1c2ccccc2nc2c1cccc2

InChI 1/C22H20N4O2/c1-24-22(27)28-13-14-10-15(23)12-16(11-14)25-21-17-6-2-4-8-19(17)26-20-9-5-3-7-18(20)21/h2-12H,13,23H2,1H3,(H,24,27)(H,25,26)/f/h24-25H

InChI_3D 1S/C22H20N4O2/c1-24-22(27)28-13-14-10-15(23)12-16(11-14)25-21-17-6-2-4-8-19(17)26-20-9-5-3-7-18(20)21/h2-12H,13,23H2,1H3,(H,24,27)(H,25,26)

AuxInfo 1/1/N:21,1,2,3,4,5,6,7,8,9,10,11,22,14,17,18,12,13,15,16,19,20,24,26,25,23,27,28/E:(2,3)(4,5)(6,7)(8,9)(17,18)(19,20)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;;;d5;s6;d9s10;d7s12;s8s13;s9d11;d10s11;s12d13;;;s14;s15d16;s17;s18s19;s20s21;d20;s20s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s24;s24;s25;s26;/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;5.8481,4.1456,0;4.113,4.1409,0;4.9845,2.6406,0;1.7358,0,0;3.4735,.0022,0;4.9822,4.6458,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.8537,3.1456,0;4.1097,3.1357,0;2.6012,.5067,0;5.8451,7.1469,0;4.9773,8.6458,0;4.9809,5.6458,0;2.6038,-1.5046,0;6.7217,2.6491,0;2.5965,2.2567,0;5.8439,8.1469,0;6.7118,6.6479,0;4.9797,6.6458,0;-.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;6.2804,4.3967,0;3.68,4.391,0;4.9873,2.1407,0;4.7278,8.2125,0;5.2267,9.0791,0;4.544,8.8953,0;5.4809,5.6464,0;4.4809,5.6452,0;7.1537,2.9009,0;6.7238,2.1492,0;2.1628,2.5055,0;6.2766,8.3974,0;

Duplicates CHEMBL108404

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108404.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108404.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108404.sdf

Formula	C₂₂H₂₀N₄O₂
MW	372.43
InChIKey	PEKUPFRACRBFRB-XBXBPLPCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.03
logP	5.6149
PSA	89.27
MR	112.253
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	24.40534
PM7_Total_Energy_ev	-4306.55594
PM7_Electronic_Energy_ev	-35212.43907
PM7_Dipole_Debye	4.98696
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.271
PM7_LUMO_Energy_ev	-1.645
PM7_COSMO_Area_square_ang	395.98
PM7_COSMO_Volue_cubic_ang	439.54
PM7_Electron_Affinity_ev	1.645
PM7_Ionization_Energy_ev	8.271
PM7_Energy_Gap_ev	6.626
PM7_Global_Hardness_ev	3.313
PM7_Global_Softness_ev	0.3018412315122246
PM7_Chemical_Potential_ev	-4.958
PM7_Electronigativity_ev	4.958
PM7_Back_Donation_Energy_ev	-0.82825
PM7_Electrophilicity_ev	3.7098949592514336
OPENEYE_Name	[3-(acridin-9-ylamino)-5-amino-phenyl]methyl ~{N}-methylcarbamate
SMILES	c1ccc2c(c1)c(c3ccccc3n2)Nc4cc(cc(c4)N)COC(=O)NC
Canonical_SMILES	CNC(=O)OCc1cc(cc(c1)N)Nc1c2ccccc2nc2c1cccc2
InChI	1/C22H20N4O2/c1-24-22(27)28-13-14-10-15(23)12-16(11-14)25-21-17-6-2-4-8-19(17)26-20-9-5-3-7-18(20)21/h2-12H,13,23H2,1H3,(H,24,27)(H,25,26)/f/h24-25H
InChI_3D	1S/C22H20N4O2/c1-24-22(27)28-13-14-10-15(23)12-16(11-14)25-21-17-6-2-4-8-19(17)26-20-9-5-3-7-18(20)21/h2-12H,13,23H2,1H3,(H,24,27)(H,25,26)
AuxInfo	1/1/N:21,1,2,3,4,5,6,7,8,9,10,11,22,14,17,18,12,13,15,16,19,20,24,26,25,23,27,28/E:(2,3)(4,5)(6,7)(8,9)(17,18)(19,20)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;;;d5;s6;d9s10;d7s12;s8s13;s9d11;d10s11;s12d13;;;s14;s15d16;s17;s18s19;s20s21;d20;s20s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s24;s24;s25;s26;/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;5.8481,4.1456,0;4.113,4.1409,0;4.9845,2.6406,0;1.7358,0,0;3.4735,.0022,0;4.9822,4.6458,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.8537,3.1456,0;4.1097,3.1357,0;2.6012,.5067,0;5.8451,7.1469,0;4.9773,8.6458,0;4.9809,5.6458,0;2.6038,-1.5046,0;6.7217,2.6491,0;2.5965,2.2567,0;5.8439,8.1469,0;6.7118,6.6479,0;4.9797,6.6458,0;-.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;6.2804,4.3967,0;3.68,4.391,0;4.9873,2.1407,0;4.7278,8.2125,0;5.2267,9.0791,0;4.544,8.8953,0;5.4809,5.6464,0;4.4809,5.6452,0;7.1537,2.9009,0;6.7238,2.1492,0;2.1628,2.5055,0;6.2766,8.3974,0;
Duplicates	CHEMBL108404
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108404.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108404.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108404.sdf