CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106104 (6407)

Formula C₂₂H₂₀N₄O₂

MW 372.43

InChIKey YDDYSKNSSUWJGS-DXAUXPAJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.99

logP 5.7415

PSA 75.28

MR 112.188

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 51.02252

PM7_Total_Energy_ev -4305.4266

PM7_Electronic_Energy_ev -33890.90745

PM7_Dipole_Debye 4.61777

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.84

PM7_LUMO_Energy_ev -1.596

PM7_COSMO_Area_square_ang 396.86

PM7_COSMO_Volue_cubic_ang 440.24

PM7_Electron_Affinity_ev 1.596

PM7_Ionization_Energy_ev 7.84

PM7_Energy_Gap_ev 6.244

PM7_Global_Hardness_ev 3.122

PM7_Global_Softness_ev 0.3203074951953876

PM7_Chemical_Potential_ev -4.718

PM7_Electronigativity_ev 4.718

PM7_Back_Donation_Energy_ev -0.7805

PM7_Electrophilicity_ev 3.5649461883408073

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

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

Canonical_SMILES CCOC(=O)NNc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2

InChI 1/C22H20N4O2/c1-2-28-22(27)26-25-16-13-11-15(12-14-16)23-21-17-7-3-5-9-19(17)24-20-10-6-4-8-18(20)21/h3-14,25H,2H2,1H3,(H,23,24)(H,26,27)/f/h23,26H

InChI_3D 1S/C22H20N4O2/c1-2-28-22(27)26-25-16-13-11-15(12-14-16)23-21-17-7-3-5-9-19(17)24-20-10-6-4-8-18(20)21/h3-14,25H,2H2,1H3,(H,23,24)(H,26,27)

AuxInfo 1/1/N:21,22,1,2,3,4,5,6,7,8,9,10,11,12,17,18,13,14,15,16,19,20,24,23,25,26,27,28/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(17,18)(19,20)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;;d9;s10;d5;s6;d7s13;s8s14;s9d10;s11d12;s13d14;;;s21;s15d16;s17s19;s18;s20s25;d20;s20s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;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;1.0809,3.3777,0;.2174,1.8728,0;.209,3.8779,0;-.6545,2.3731,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;1.0807,2.3776,0;-.6631,3.3782,0;2.6012,.5067,0;-2.4005,5.3736,0;-4.1379,7.3689,0;-3.2705,6.8712,0;2.6038,-1.5046,0;2.5985,1.5067,0;-1.5304,3.8759,0;-1.5331,4.8759,0;-3.2652,4.8712,0;-2.4031,6.3735,0;-.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;1.5136,3.6282,0;.2195,1.3728,0;.2092,4.3779,0;-1.0861,2.1207,0;-3.889,7.8026,0;-4.3867,6.9352,0;-4.5715,7.6178,0;-3.5193,6.4376,0;-3.0217,7.3049,0;3.0309,1.7579,0;-1.9628,3.6247,0;-1.1008,5.127,0;

Duplicates CHEMBL106104;CHEMBL3277412_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106104.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106104.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106104.sdf

Formula	C₂₂H₂₀N₄O₂
MW	372.43
InChIKey	YDDYSKNSSUWJGS-DXAUXPAJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.99
logP	5.7415
PSA	75.28
MR	112.188
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	51.02252
PM7_Total_Energy_ev	-4305.4266
PM7_Electronic_Energy_ev	-33890.90745
PM7_Dipole_Debye	4.61777
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.84
PM7_LUMO_Energy_ev	-1.596
PM7_COSMO_Area_square_ang	396.86
PM7_COSMO_Volue_cubic_ang	440.24
PM7_Electron_Affinity_ev	1.596
PM7_Ionization_Energy_ev	7.84
PM7_Energy_Gap_ev	6.244
PM7_Global_Hardness_ev	3.122
PM7_Global_Softness_ev	0.3203074951953876
PM7_Chemical_Potential_ev	-4.718
PM7_Electronigativity_ev	4.718
PM7_Back_Donation_Energy_ev	-0.7805
PM7_Electrophilicity_ev	3.5649461883408073
OPENEYE_Name	ethyl ~{N}-[4-(acridin-9-ylamino)anilino]carbamate
SMILES	c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)NNC(=O)OCC
Canonical_SMILES	CCOC(=O)NNc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2
InChI	1/C22H20N4O2/c1-2-28-22(27)26-25-16-13-11-15(12-14-16)23-21-17-7-3-5-9-19(17)24-20-10-6-4-8-18(20)21/h3-14,25H,2H2,1H3,(H,23,24)(H,26,27)/f/h23,26H
InChI_3D	1S/C22H20N4O2/c1-2-28-22(27)26-25-16-13-11-15(12-14-16)23-21-17-7-3-5-9-19(17)24-20-10-6-4-8-18(20)21/h3-14,25H,2H2,1H3,(H,23,24)(H,26,27)
AuxInfo	1/1/N:21,22,1,2,3,4,5,6,7,8,9,10,11,12,17,18,13,14,15,16,19,20,24,23,25,26,27,28/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(17,18)(19,20)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;;d9;s10;d5;s6;d7s13;s8s14;s9d10;s11d12;s13d14;;;s21;s15d16;s17s19;s18;s20s25;d20;s20s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;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;1.0809,3.3777,0;.2174,1.8728,0;.209,3.8779,0;-.6545,2.3731,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;1.0807,2.3776,0;-.6631,3.3782,0;2.6012,.5067,0;-2.4005,5.3736,0;-4.1379,7.3689,0;-3.2705,6.8712,0;2.6038,-1.5046,0;2.5985,1.5067,0;-1.5304,3.8759,0;-1.5331,4.8759,0;-3.2652,4.8712,0;-2.4031,6.3735,0;-.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;1.5136,3.6282,0;.2195,1.3728,0;.2092,4.3779,0;-1.0861,2.1207,0;-3.889,7.8026,0;-4.3867,6.9352,0;-4.5715,7.6178,0;-3.5193,6.4376,0;-3.0217,7.3049,0;3.0309,1.7579,0;-1.9628,3.6247,0;-1.1008,5.127,0;
Duplicates	CHEMBL106104;CHEMBL3277412_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106104.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106104.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106104.sdf