CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108071 (8635)

Formula C₂₂H₁₉N₃O₂

MW 357.41

InChIKey SRHMDLJLPSEIFK-DVIAZDKANA-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 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.15

logP 5.846

PSA 63.25

MR 109.386

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 22.40385

PM7_Total_Energy_ev -4106.78194

PM7_Electronic_Energy_ev -32026.30935

PM7_Dipole_Debye 4.45862

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.146

PM7_LUMO_Energy_ev -1.689

PM7_COSMO_Area_square_ang 380.48

PM7_COSMO_Volue_cubic_ang 422.95

PM7_Electron_Affinity_ev 1.689

PM7_Ionization_Energy_ev 8.146

PM7_Energy_Gap_ev 6.457

PM7_Global_Hardness_ev 3.2285

PM7_Global_Softness_ev 0.30974136595942386

PM7_Chemical_Potential_ev -4.9175

PM7_Electronigativity_ev 4.9175

PM7_Back_Donation_Energy_ev -0.807125

PM7_Electrophilicity_ev 3.7450528496205666

OPENEYE_Name ethyl ~{N}-[4-(acridin-9-ylamino)phenyl]carbamate

SMILES c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)NC(=O)OCC

Canonical_SMILES CCOC(=O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2

InChI 1/C22H19N3O2/c1-2-27-22(26)24-16-13-11-15(12-14-16)23-21-17-7-3-5-9-19(17)25-20-10-6-4-8-18(20)21/h3-14H,2H2,1H3,(H,23,25)(H,24,26)/f/h23-24H

InChI_3D 1S/C22H19N3O2/c1-2-27-22(26)24-16-13-11-15(12-14-16)23-21-17-7-3-5-9-19(17)25-20-10-6-4-8-18(20)21/h3-14H,2H2,1H3,(H,23,25)(H,24,26)

AuxInfo 1/1/N:21,22,1,2,3,4,5,6,7,8,9,10,11,12,17,18,13,14,15,16,19,20,24,25,23,26,27/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(17,18)(19,20)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;;d9;s10;d5;s6;d7s13;s8s14;s9d10;s11d12;s13d14;;;s21;s15d16;s17s19;s18s20;d20;s20s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s24;s25;/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;4.9757,2.6355,0;4.9733,4.6407,0;5.8448,3.1404,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;5.8481,4.1456,0;2.6012,.5067,0;7.5801,4.1502,0;10.1795,3.6572,0;9.3122,4.1548,0;2.6038,-1.5046,0;2.5965,2.2567,0;6.7128,4.6479,0;7.5828,3.1502,0;8.4448,4.6525,0;-.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;4.9763,2.1355,0;4.9705,5.1407,0;6.2778,2.8903,0;10.4284,4.0908,0;9.9307,3.2235,0;10.6132,3.4083,0;9.0633,3.7212,0;9.561,4.5885,0;2.1628,2.5055,0;6.7114,5.1479,0;

Duplicates CHEMBL108071

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108071.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108071.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108071.sdf

Formula	C₂₂H₁₉N₃O₂
MW	357.41
InChIKey	SRHMDLJLPSEIFK-DVIAZDKANA-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	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.15
logP	5.846
PSA	63.25
MR	109.386
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	22.40385
PM7_Total_Energy_ev	-4106.78194
PM7_Electronic_Energy_ev	-32026.30935
PM7_Dipole_Debye	4.45862
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.146
PM7_LUMO_Energy_ev	-1.689
PM7_COSMO_Area_square_ang	380.48
PM7_COSMO_Volue_cubic_ang	422.95
PM7_Electron_Affinity_ev	1.689
PM7_Ionization_Energy_ev	8.146
PM7_Energy_Gap_ev	6.457
PM7_Global_Hardness_ev	3.2285
PM7_Global_Softness_ev	0.30974136595942386
PM7_Chemical_Potential_ev	-4.9175
PM7_Electronigativity_ev	4.9175
PM7_Back_Donation_Energy_ev	-0.807125
PM7_Electrophilicity_ev	3.7450528496205666
OPENEYE_Name	ethyl ~{N}-[4-(acridin-9-ylamino)phenyl]carbamate
SMILES	c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)NC(=O)OCC
Canonical_SMILES	CCOC(=O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2
InChI	1/C22H19N3O2/c1-2-27-22(26)24-16-13-11-15(12-14-16)23-21-17-7-3-5-9-19(17)25-20-10-6-4-8-18(20)21/h3-14H,2H2,1H3,(H,23,25)(H,24,26)/f/h23-24H
InChI_3D	1S/C22H19N3O2/c1-2-27-22(26)24-16-13-11-15(12-14-16)23-21-17-7-3-5-9-19(17)25-20-10-6-4-8-18(20)21/h3-14H,2H2,1H3,(H,23,25)(H,24,26)
AuxInfo	1/1/N:21,22,1,2,3,4,5,6,7,8,9,10,11,12,17,18,13,14,15,16,19,20,24,25,23,26,27/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(17,18)(19,20)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;;d9;s10;d5;s6;d7s13;s8s14;s9d10;s11d12;s13d14;;;s21;s15d16;s17s19;s18s20;d20;s20s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s24;s25;/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;4.9757,2.6355,0;4.9733,4.6407,0;5.8448,3.1404,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;5.8481,4.1456,0;2.6012,.5067,0;7.5801,4.1502,0;10.1795,3.6572,0;9.3122,4.1548,0;2.6038,-1.5046,0;2.5965,2.2567,0;6.7128,4.6479,0;7.5828,3.1502,0;8.4448,4.6525,0;-.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;4.9763,2.1355,0;4.9705,5.1407,0;6.2778,2.8903,0;10.4284,4.0908,0;9.9307,3.2235,0;10.6132,3.4083,0;9.0633,3.7212,0;9.561,4.5885,0;2.1628,2.5055,0;6.7114,5.1479,0;
Duplicates	CHEMBL108071
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108071.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108071.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108071.sdf