CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107454 (7954)

Formula C₂₂H₁₉N₅O₃

MW 401.42

InChIKey WRUWJITWKTUTIA-ZBUAWQLQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.98

logP 5.4519

PSA 104.38

MR 115.579

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 20.92817

PM7_Total_Energy_ev -4773.4711

PM7_Electronic_Energy_ev -37403.42254

PM7_Dipole_Debye 3.91765

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.142

PM7_LUMO_Energy_ev -1.656

PM7_COSMO_Area_square_ang 414.14

PM7_COSMO_Volue_cubic_ang 460.23

PM7_Electron_Affinity_ev 1.656

PM7_Ionization_Energy_ev 8.142

PM7_Energy_Gap_ev 6.486

PM7_Global_Hardness_ev 3.243

PM7_Global_Softness_ev 0.3083564600678384

PM7_Chemical_Potential_ev -4.899

PM7_Electronigativity_ev 4.899

PM7_Back_Donation_Energy_ev -0.81075

PM7_Electrophilicity_ev 3.700308510638298

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

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

Canonical_SMILES COC(=O)NNC(=O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2

InChI 1/C22H19N5O3/c1-30-22(29)27-26-21(28)24-15-12-10-14(11-13-15)23-20-16-6-2-4-8-18(16)25-19-9-5-3-7-17(19)20/h2-13H,1H3,(H,23,25)(H,27,29)(H2,24,26,28)/f/h23-24,26-27H

InChI_3D 1S/C22H19N5O3/c1-30-22(29)27-26-21(28)24-15-12-10-14(11-13-15)23-20-16-6-2-4-8-18(16)25-19-9-5-3-7-17(19)20/h2-13H,1H3,(H,23,25)(H,27,29)(H2,24,26,28)

AuxInfo 1/1/N:22,1,2,3,4,5,6,7,8,9,10,11,12,17,18,13,14,15,16,19,20,21,24,25,23,26,27,28,29,30/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(16,17)(18,19)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;;d9;s10;d5;s6;d7s13;s8s14;s9d10;s11d12;s13d14;;;;s15d16;s17s19;s18s20;s20;s21s26;d20;d21;s21s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s22;s24;s25;s26;s27;/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;10.1769,4.6572,0;11.9089,4.6618,0;2.6038,-1.5046,0;2.5965,2.2567,0;6.7128,4.6479,0;8.4448,4.6525,0;9.3122,4.1548,0;7.5828,3.1502,0;10.1742,5.6572,0;11.0442,4.1595,0;-.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;11.6578,5.0941,0;12.1601,4.2294,0;12.3413,4.9129,0;2.1628,2.5055,0;6.7114,5.1479,0;8.4435,5.1525,0;9.3135,3.6548,0;

Duplicates CHEMBL107454;CHEMBL3277415_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107454.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107454.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107454.sdf

Formula	C₂₂H₁₉N₅O₃
MW	401.42
InChIKey	WRUWJITWKTUTIA-ZBUAWQLQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.98
logP	5.4519
PSA	104.38
MR	115.579
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	20.92817
PM7_Total_Energy_ev	-4773.4711
PM7_Electronic_Energy_ev	-37403.42254
PM7_Dipole_Debye	3.91765
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.142
PM7_LUMO_Energy_ev	-1.656
PM7_COSMO_Area_square_ang	414.14
PM7_COSMO_Volue_cubic_ang	460.23
PM7_Electron_Affinity_ev	1.656
PM7_Ionization_Energy_ev	8.142
PM7_Energy_Gap_ev	6.486
PM7_Global_Hardness_ev	3.243
PM7_Global_Softness_ev	0.3083564600678384
PM7_Chemical_Potential_ev	-4.899
PM7_Electronigativity_ev	4.899
PM7_Back_Donation_Energy_ev	-0.81075
PM7_Electrophilicity_ev	3.700308510638298
OPENEYE_Name	methyl ~{N}-[[4-(acridin-9-ylamino)phenyl]carbamoylamino]carbamate
SMILES	c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)NC(=O)NNC(=O)OC
Canonical_SMILES	COC(=O)NNC(=O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2
InChI	1/C22H19N5O3/c1-30-22(29)27-26-21(28)24-15-12-10-14(11-13-15)23-20-16-6-2-4-8-18(16)25-19-9-5-3-7-17(19)20/h2-13H,1H3,(H,23,25)(H,27,29)(H2,24,26,28)/f/h23-24,26-27H
InChI_3D	1S/C22H19N5O3/c1-30-22(29)27-26-21(28)24-15-12-10-14(11-13-15)23-20-16-6-2-4-8-18(16)25-19-9-5-3-7-17(19)20/h2-13H,1H3,(H,23,25)(H,27,29)(H2,24,26,28)
AuxInfo	1/1/N:22,1,2,3,4,5,6,7,8,9,10,11,12,17,18,13,14,15,16,19,20,21,24,25,23,26,27,28,29,30/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(16,17)(18,19)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;;d9;s10;d5;s6;d7s13;s8s14;s9d10;s11d12;s13d14;;;;s15d16;s17s19;s18s20;s20;s21s26;d20;d21;s21s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s22;s24;s25;s26;s27;/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;10.1769,4.6572,0;11.9089,4.6618,0;2.6038,-1.5046,0;2.5965,2.2567,0;6.7128,4.6479,0;8.4448,4.6525,0;9.3122,4.1548,0;7.5828,3.1502,0;10.1742,5.6572,0;11.0442,4.1595,0;-.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;11.6578,5.0941,0;12.1601,4.2294,0;12.3413,4.9129,0;2.1628,2.5055,0;6.7114,5.1479,0;8.4435,5.1525,0;9.3135,3.6548,0;
Duplicates	CHEMBL107454;CHEMBL3277415_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107454.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107454.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107454.sdf