CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107856_p0_t0 (8407)

Formula C₂₇H₂₂N₆O₃

MW 478.51

InChIKey IYASMANOBAXIEK-DXBWVGEPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 63

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.51

logP 7.4764

PSA 141.73

MR 142.429

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 97.8754

PM7_Total_Energy_ev -5612.08692

PM7_Electronic_Energy_ev -47817.80095

PM7_Dipole_Debye 11.241

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.438

PM7_LUMO_Energy_ev -2.235

PM7_COSMO_Area_square_ang 484.16

PM7_COSMO_Volue_cubic_ang 547.03

PM7_Electron_Affinity_ev 2.235

PM7_Ionization_Energy_ev 8.438

PM7_Energy_Gap_ev 6.203

PM7_Global_Hardness_ev 3.1015

PM7_Global_Softness_ev 0.3224246332419797

PM7_Chemical_Potential_ev -5.3365

PM7_Electronigativity_ev 5.3365

PM7_Back_Donation_Energy_ev -0.775375

PM7_Electrophilicity_ev 4.591041794293084

OPENEYE_Name 1-[4-(aminomethyl)phenyl]-3-[4-[(3-nitroacridin-9-yl)amino]phenyl]urea

SMILES c1ccc2c(c1)c(c3ccc(cc3n2)[N+](=O)[O-])Nc4ccc(cc4)NC(=O)Nc5ccc(cc5)CN

Canonical_SMILES NCc1ccc(cc1)NC(=O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1ccc(c2)[N](=O)O

InChI 1/C27H22N6O3/c28-16-17-5-7-19(8-6-17)30-27(34)31-20-11-9-18(10-12-20)29-26-22-3-1-2-4-24(22)32-25-15-21(33(35)36)13-14-23(25)26/h1-15H,16,28H2,(H,29,32)(H2,30,31,34)/f/h29-31H

InChI_3D 1S/C27H23N6O3/c28-16-17-5-7-19(8-6-17)30-27(34)31-20-11-9-18(10-12-20)29-26-22-3-1-2-4-24(22)32-25-15-21(33(35)36)13-14-23(25)26/h1-15H,16,28H2,(H,29,32)(H,35,36)(H2,30,31,34)

AuxInfo 1/1/N:1,2,3,7,5,6,8,9,10,11,12,13,14,4,15,27,18,21,22,23,25,16,17,19,20,24,26,29,30,31,32,28,33,35,34,36/E:(5,6)(7,8)(9,10)(11,12)(35,36)/F:m/E:m/CRV:33.5/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+O-OOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d5;s6;;;d10;s11;d4;;d3;s4;s5d6;d7s16;s15s17;s10d11;s8d9;s12d13;s16d17;s14d15;;s18;s19d20;s27;s21s24;s22s26;s23s26;s25;s33;d26;d33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s27;s27;s29;s29;s30;s31;s32;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;11.0561,4.1543,0;10.1927,2.6495,0;.8679,-1.5033,0;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;5.2154,.0028,0;4.3422,-1.5068,0;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;5.2158,-1.0053,0;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;6.0813,-1.5062,0;6.9478,-1.0071,0;7.5828,3.1502,0;6.0803,-2.5062,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;11.4889,4.4049,0;10.1947,2.1495,0;.8677,-2.0033,0;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;5.6486,.2525,0;4.3417,-2.0068,0;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 CHEMBL107856_p0_t0;CHEMBL1202965_m2_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107856_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107856_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107856_p0_t0.sdf

Formula	C₂₇H₂₂N₆O₃
MW	478.51
InChIKey	IYASMANOBAXIEK-DXBWVGEPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	63
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.51
logP	7.4764
PSA	141.73
MR	142.429
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	97.8754
PM7_Total_Energy_ev	-5612.08692
PM7_Electronic_Energy_ev	-47817.80095
PM7_Dipole_Debye	11.241
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.438
PM7_LUMO_Energy_ev	-2.235
PM7_COSMO_Area_square_ang	484.16
PM7_COSMO_Volue_cubic_ang	547.03
PM7_Electron_Affinity_ev	2.235
PM7_Ionization_Energy_ev	8.438
PM7_Energy_Gap_ev	6.203
PM7_Global_Hardness_ev	3.1015
PM7_Global_Softness_ev	0.3224246332419797
PM7_Chemical_Potential_ev	-5.3365
PM7_Electronigativity_ev	5.3365
PM7_Back_Donation_Energy_ev	-0.775375
PM7_Electrophilicity_ev	4.591041794293084
OPENEYE_Name	1-[4-(aminomethyl)phenyl]-3-[4-[(3-nitroacridin-9-yl)amino]phenyl]urea
SMILES	c1ccc2c(c1)c(c3ccc(cc3n2)[N+](=O)[O-])Nc4ccc(cc4)NC(=O)Nc5ccc(cc5)CN
Canonical_SMILES	NCc1ccc(cc1)NC(=O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1ccc(c2)[N](=O)O
InChI	1/C27H22N6O3/c28-16-17-5-7-19(8-6-17)30-27(34)31-20-11-9-18(10-12-20)29-26-22-3-1-2-4-24(22)32-25-15-21(33(35)36)13-14-23(25)26/h1-15H,16,28H2,(H,29,32)(H2,30,31,34)/f/h29-31H
InChI_3D	1S/C27H23N6O3/c28-16-17-5-7-19(8-6-17)30-27(34)31-20-11-9-18(10-12-20)29-26-22-3-1-2-4-24(22)32-25-15-21(33(35)36)13-14-23(25)26/h1-15H,16,28H2,(H,29,32)(H,35,36)(H2,30,31,34)
AuxInfo	1/1/N:1,2,3,7,5,6,8,9,10,11,12,13,14,4,15,27,18,21,22,23,25,16,17,19,20,24,26,29,30,31,32,28,33,35,34,36/E:(5,6)(7,8)(9,10)(11,12)(35,36)/F:m/E:m/CRV:33.5/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+O-OOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d5;s6;;;d10;s11;d4;;d3;s4;s5d6;d7s16;s15s17;s10d11;s8d9;s12d13;s16d17;s14d15;;s18;s19d20;s27;s21s24;s22s26;s23s26;s25;s33;d26;d33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s27;s27;s29;s29;s30;s31;s32;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;11.0561,4.1543,0;10.1927,2.6495,0;.8679,-1.5033,0;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;5.2154,.0028,0;4.3422,-1.5068,0;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;5.2158,-1.0053,0;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;6.0813,-1.5062,0;6.9478,-1.0071,0;7.5828,3.1502,0;6.0803,-2.5062,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;11.4889,4.4049,0;10.1947,2.1495,0;.8677,-2.0033,0;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;5.6486,.2525,0;4.3417,-2.0068,0;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	CHEMBL107856_p0_t0;CHEMBL1202965_m2_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107856_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107856_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107856_p0_t0.sdf