CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107787 (8336)

Formula C₂₁H₁₇N₅O

MW 355.4

InChIKey KLQACCFRNJVGMT-DBODBUCMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.36

logP 5.298

PSA 92.4

MR 108.349

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 110.21253

PM7_Total_Energy_ev -4032.86498

PM7_Electronic_Energy_ev -30949.38544

PM7_Dipole_Debye 7.42774

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.347

PM7_LUMO_Energy_ev -1.726

PM7_COSMO_Area_square_ang 376.8

PM7_COSMO_Volue_cubic_ang 415.45

PM7_Electron_Affinity_ev 1.726

PM7_Ionization_Energy_ev 8.347

PM7_Energy_Gap_ev 6.621

PM7_Global_Hardness_ev 3.3105

PM7_Global_Softness_ev 0.30206917384080956

PM7_Chemical_Potential_ev -5.0365

PM7_Electronigativity_ev 5.0365

PM7_Back_Donation_Energy_ev -0.827625

PM7_Electrophilicity_ev 3.8311935130644916

OPENEYE_Name [(~{E})-[4-(acridin-9-ylamino)phenyl]methyleneamino]urea

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

Canonical_SMILES NC(=O)N/N=C/c1ccc(cc1)Nc1c2ccccc2nc2c1cccc2

InChI 1/C21H17N5O/c22-21(27)26-23-13-14-9-11-15(12-10-14)24-20-16-5-1-3-7-18(16)25-19-8-4-2-6-17(19)20/h1-13H,(H,24,25)(H3,22,26,27)/f/h24,26H,22H2

InChI_3D 1S/C21H17N5O/c22-21(27)26-23-13-14-9-11-15(12-10-14)24-20-16-5-1-3-7-18(16)25-19-8-4-2-6-17(19)20/h1-13H,(H,24,25)(H3,22,26,27)/b23-13+

AuxInfo 1/1/N:1,2,3,4,5,6,9,10,7,8,11,12,20,15,18,13,14,16,17,19,21,24,23,25,22,26,27/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(16,17)(18,19)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;;;s3;d4;d7;s8;d5;s6;s7d8;d9s13;s10s14;s11d12;s13d14;s15;;s16d17;w20;s21;s18s19;s21s23;d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;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;5.8537,3.1456,0;4.9822,4.6458,0;.8679,-1.5033,0;4.3422,-1.5068,0;4.9845,2.6406,0;4.113,4.1409,0;1.7358,0,0;3.4735,.0022,0;5.8481,4.1456,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;2.6012,.5067,0;6.7128,4.6479,0;7.5721,7.1502,0;2.6038,-1.5046,0;6.7101,5.6479,0;8.4368,7.6525,0;2.5965,2.2567,0;7.5748,6.1502,0;6.7048,7.6479,0;-.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;6.2877,2.8974,0;4.9815,5.1458,0;.8677,-2.0033,0;4.3417,-2.0068,0;4.9873,2.1407,0;3.68,4.391,0;7.1465,4.3991,0;8.4355,8.1525,0;8.8705,7.4037,0;2.1628,2.5055,0;8.0085,5.9014,0;

Duplicates CHEMBL107787

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107787.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107787.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107787.sdf

Formula	C₂₁H₁₇N₅O
MW	355.4
InChIKey	KLQACCFRNJVGMT-DBODBUCMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.36
logP	5.298
PSA	92.4
MR	108.349
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	110.21253
PM7_Total_Energy_ev	-4032.86498
PM7_Electronic_Energy_ev	-30949.38544
PM7_Dipole_Debye	7.42774
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.347
PM7_LUMO_Energy_ev	-1.726
PM7_COSMO_Area_square_ang	376.8
PM7_COSMO_Volue_cubic_ang	415.45
PM7_Electron_Affinity_ev	1.726
PM7_Ionization_Energy_ev	8.347
PM7_Energy_Gap_ev	6.621
PM7_Global_Hardness_ev	3.3105
PM7_Global_Softness_ev	0.30206917384080956
PM7_Chemical_Potential_ev	-5.0365
PM7_Electronigativity_ev	5.0365
PM7_Back_Donation_Energy_ev	-0.827625
PM7_Electrophilicity_ev	3.8311935130644916
OPENEYE_Name	[(~{E})-[4-(acridin-9-ylamino)phenyl]methyleneamino]urea
SMILES	c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)C=NNC(=O)N
Canonical_SMILES	NC(=O)N/N=C/c1ccc(cc1)Nc1c2ccccc2nc2c1cccc2
InChI	1/C21H17N5O/c22-21(27)26-23-13-14-9-11-15(12-10-14)24-20-16-5-1-3-7-18(16)25-19-8-4-2-6-17(19)20/h1-13H,(H,24,25)(H3,22,26,27)/f/h24,26H,22H2
InChI_3D	1S/C21H17N5O/c22-21(27)26-23-13-14-9-11-15(12-10-14)24-20-16-5-1-3-7-18(16)25-19-8-4-2-6-17(19)20/h1-13H,(H,24,25)(H3,22,26,27)/b23-13+
AuxInfo	1/1/N:1,2,3,4,5,6,9,10,7,8,11,12,20,15,18,13,14,16,17,19,21,24,23,25,22,26,27/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(16,17)(18,19)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;;;s3;d4;d7;s8;d5;s6;s7d8;d9s13;s10s14;s11d12;s13d14;s15;;s16d17;w20;s21;s18s19;s21s23;d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;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;5.8537,3.1456,0;4.9822,4.6458,0;.8679,-1.5033,0;4.3422,-1.5068,0;4.9845,2.6406,0;4.113,4.1409,0;1.7358,0,0;3.4735,.0022,0;5.8481,4.1456,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;2.6012,.5067,0;6.7128,4.6479,0;7.5721,7.1502,0;2.6038,-1.5046,0;6.7101,5.6479,0;8.4368,7.6525,0;2.5965,2.2567,0;7.5748,6.1502,0;6.7048,7.6479,0;-.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;6.2877,2.8974,0;4.9815,5.1458,0;.8677,-2.0033,0;4.3417,-2.0068,0;4.9873,2.1407,0;3.68,4.391,0;7.1465,4.3991,0;8.4355,8.1525,0;8.8705,7.4037,0;2.1628,2.5055,0;8.0085,5.9014,0;
Duplicates	CHEMBL107787
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107787.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107787.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107787.sdf