CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104312_p0 (4467)

Formula C₂₇H₂₃N₅O

MW 433.51

InChIKey ANEFFJLFCWAALP-DXBWVGEPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 60

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.21

logP 7.1536

PSA 92.07

MR 135.188

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 100.57542

PM7_Total_Energy_ev -4851.73494

PM7_Electronic_Energy_ev -41178.60502

PM7_Dipole_Debye 6.81104

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.114

PM7_LUMO_Energy_ev -1.639

PM7_COSMO_Area_square_ang 455.44

PM7_COSMO_Volue_cubic_ang 514.73

PM7_Electron_Affinity_ev 1.639

PM7_Ionization_Energy_ev 8.114

PM7_Energy_Gap_ev 6.475

PM7_Global_Hardness_ev 3.2375

PM7_Global_Softness_ev 0.3088803088803089

PM7_Chemical_Potential_ev -4.8765

PM7_Electronigativity_ev 4.8765

PM7_Back_Donation_Energy_ev -0.809375

PM7_Electrophilicity_ev 3.6726258301158303

OPENEYE_Name 1-[4-(acridin-9-ylamino)phenyl]-3-[4-(aminomethyl)phenyl]urea

SMILES c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)NC(=O)Nc5ccc(cc5)CN

Canonical_SMILES NCc1ccc(cc1)NC(=O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2

InChI 1/C27H23N5O/c28-17-18-9-11-20(12-10-18)30-27(33)31-21-15-13-19(14-16-21)29-26-22-5-1-3-7-24(22)32-25-8-4-2-6-23(25)26/h1-16H,17,28H2,(H,29,32)(H2,30,31,33)/f/h29-31H

InChI_3D 1S/C27H23N5O/c28-17-18-9-11-20(12-10-18)30-27(33)31-21-15-13-19(14-16-21)29-26-22-5-1-3-7-24(22)32-25-8-4-2-6-23(25)26/h1-16H,17,28H2,(H,29,32)(H2,30,31,33)

AuxInfo 1/1/N:1,2,3,4,5,6,9,10,7,8,11,12,13,14,15,16,27,19,22,23,24,17,18,20,21,25,26,29,30,31,32,28,33/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(22,23)(24,25)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;;;s3;d4;d7;s8;;;d13;s14;d5;s6;s7d8;d9s17;s10s18;s13d14;s11d12;s15d16;s17d18;;s19;s20d21;s27;s22s25;s23s26;s24s26;d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s27;s27;s29;s29;s30;s31;s32;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;11.0561,4.1543,0;10.1927,2.6495,0;.8679,-1.5033,0;4.3422,-1.5068,0;10.1843,4.6546,0;9.3208,3.1497,0;4.9757,2.6355,0;4.1042,4.1358,0;5.8448,3.1404,0;4.9733,4.6407,0;1.7358,0,0;3.4735,.0022,0;11.0559,3.1543,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;9.3122,4.1548,0;5.8481,4.1456,0;2.6012,.5067,0;7.5801,4.1502,0;11.9233,2.6566,0;2.6038,-1.5046,0;12.7906,2.1589,0;2.5965,2.2567,0;8.4448,4.6525,0;6.7128,4.6479,0;7.5828,3.1502,0;-.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;11.4889,4.4049,0;10.1947,2.1495,0;.8677,-2.0033,0;4.3417,-2.0068,0;10.1844,5.1546,0;8.8892,2.8973,0;4.9763,2.1355,0;3.6701,4.384,0;6.2778,2.8903,0;4.9705,5.1407,0;11.6744,2.2229,0;12.1721,3.0903,0;12.792,1.6589,0;13.223,2.4101,0;2.1628,2.5055,0;8.4435,5.1525,0;6.7114,5.1479,0;

Duplicates CHEMBL104312_p0;CHEMBL1202963_m2_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104312_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104312_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104312_p0.sdf

Formula	C₂₇H₂₃N₅O
MW	433.51
InChIKey	ANEFFJLFCWAALP-DXBWVGEPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	60
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.21
logP	7.1536
PSA	92.07
MR	135.188
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	100.57542
PM7_Total_Energy_ev	-4851.73494
PM7_Electronic_Energy_ev	-41178.60502
PM7_Dipole_Debye	6.81104
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.114
PM7_LUMO_Energy_ev	-1.639
PM7_COSMO_Area_square_ang	455.44
PM7_COSMO_Volue_cubic_ang	514.73
PM7_Electron_Affinity_ev	1.639
PM7_Ionization_Energy_ev	8.114
PM7_Energy_Gap_ev	6.475
PM7_Global_Hardness_ev	3.2375
PM7_Global_Softness_ev	0.3088803088803089
PM7_Chemical_Potential_ev	-4.8765
PM7_Electronigativity_ev	4.8765
PM7_Back_Donation_Energy_ev	-0.809375
PM7_Electrophilicity_ev	3.6726258301158303
OPENEYE_Name	1-[4-(acridin-9-ylamino)phenyl]-3-[4-(aminomethyl)phenyl]urea
SMILES	c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)NC(=O)Nc5ccc(cc5)CN
Canonical_SMILES	NCc1ccc(cc1)NC(=O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2
InChI	1/C27H23N5O/c28-17-18-9-11-20(12-10-18)30-27(33)31-21-15-13-19(14-16-21)29-26-22-5-1-3-7-24(22)32-25-8-4-2-6-23(25)26/h1-16H,17,28H2,(H,29,32)(H2,30,31,33)/f/h29-31H
InChI_3D	1S/C27H23N5O/c28-17-18-9-11-20(12-10-18)30-27(33)31-21-15-13-19(14-16-21)29-26-22-5-1-3-7-24(22)32-25-8-4-2-6-23(25)26/h1-16H,17,28H2,(H,29,32)(H2,30,31,33)
AuxInfo	1/1/N:1,2,3,4,5,6,9,10,7,8,11,12,13,14,15,16,27,19,22,23,24,17,18,20,21,25,26,29,30,31,32,28,33/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(22,23)(24,25)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;;;s3;d4;d7;s8;;;d13;s14;d5;s6;s7d8;d9s17;s10s18;s13d14;s11d12;s15d16;s17d18;;s19;s20d21;s27;s22s25;s23s26;s24s26;d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s27;s27;s29;s29;s30;s31;s32;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;11.0561,4.1543,0;10.1927,2.6495,0;.8679,-1.5033,0;4.3422,-1.5068,0;10.1843,4.6546,0;9.3208,3.1497,0;4.9757,2.6355,0;4.1042,4.1358,0;5.8448,3.1404,0;4.9733,4.6407,0;1.7358,0,0;3.4735,.0022,0;11.0559,3.1543,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;9.3122,4.1548,0;5.8481,4.1456,0;2.6012,.5067,0;7.5801,4.1502,0;11.9233,2.6566,0;2.6038,-1.5046,0;12.7906,2.1589,0;2.5965,2.2567,0;8.4448,4.6525,0;6.7128,4.6479,0;7.5828,3.1502,0;-.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;11.4889,4.4049,0;10.1947,2.1495,0;.8677,-2.0033,0;4.3417,-2.0068,0;10.1844,5.1546,0;8.8892,2.8973,0;4.9763,2.1355,0;3.6701,4.384,0;6.2778,2.8903,0;4.9705,5.1407,0;11.6744,2.2229,0;12.1721,3.0903,0;12.792,1.6589,0;13.223,2.4101,0;2.1628,2.5055,0;8.4435,5.1525,0;6.7114,5.1479,0;
Duplicates	CHEMBL104312_p0;CHEMBL1202963_m2_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104312_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104312_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104312_p0.sdf