CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108172 (8739)

Formula C₂₇H₂₇N₅O₃

MW 469.54

InChIKey HAWUOFBMZAVKLS-LKHHGCNMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 66

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.98

logP 5.4594

PSA 86.8

MR 145.518

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -6.71882

PM7_Total_Energy_ev -5496.69464

PM7_Electronic_Energy_ev -47948.81136

PM7_Dipole_Debye 3.8185

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.065

PM7_LUMO_Energy_ev -1.668

PM7_COSMO_Area_square_ang 485.85

PM7_COSMO_Volue_cubic_ang 551.69

PM7_Electron_Affinity_ev 1.668

PM7_Ionization_Energy_ev 8.065

PM7_Energy_Gap_ev 6.397

PM7_Global_Hardness_ev 3.1985

PM7_Global_Softness_ev 0.3126465530717524

PM7_Chemical_Potential_ev -4.8665

PM7_Electronigativity_ev 4.8665

PM7_Back_Donation_Energy_ev -0.799625

PM7_Electrophilicity_ev 3.7021763717367517

OPENEYE_Name ethyl 4-[[4-(acridin-9-ylamino)phenyl]carbamoyl]piperazine-1-carboxylate

SMILES c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)NC(=O)N5CCN(CC5)C(=O)OCC

Canonical_SMILES CCOC(=O)N1CCN(CC1)C(=O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2

InChI 1/C27H27N5O3/c1-2-35-27(34)32-17-15-31(16-18-32)26(33)29-20-13-11-19(12-14-20)28-25-21-7-3-5-9-23(21)30-24-10-6-4-8-22(24)25/h3-14H,2,15-18H2,1H3,(H,28,30)(H,29,33)/f/h28-29H

InChI_3D 1S/C27H27N5O3/c1-2-35-27(34)32-17-15-31(16-18-32)26(33)29-20-13-11-19(12-14-20)28-25-21-7-3-5-9-23(21)30-24-10-6-4-8-22(24)25/h3-14H,2,15-18H2,1H3,(H,28,30)(H,29,33)

AuxInfo 1/1/N:26,27,1,2,3,4,5,6,7,8,9,10,11,12,22,23,24,25,17,18,13,14,15,16,19,20,21,31,32,28,29,30,33,34,35/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(21,22)(23,24)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;;d9;s10;d5;s6;d7s13;s8s14;s9d10;s11d12;s13d14;;;;;s22;s23;;s26;s15d16;s20s22s23;s21s24s25;s17s19;s18s20;d20;d21;s21s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s31;s32;/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;6.7101,5.6479,0;10.1777,7.6623,0;7.5694,7.1502,0;8.4408,5.6501,0;8.4384,7.6551,0;9.3099,6.155,0;11.9044,9.6669,0;11.0397,9.1646,0;2.6038,-1.5046,0;7.5748,6.1502,0;9.313,7.16,0;2.5965,2.2567,0;6.7128,4.6479,0;5.8427,6.1456,0;11.045,7.1646,0;10.175,8.6623,0;-.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;7.0773,7.0611,0;7.3967,7.6194,0;8.7628,5.2677,0;8.1197,5.2668,0;8.1153,8.0366,0;8.7573,8.0402,0;9.8024,6.2412,0;9.4812,5.6853,0;11.6532,10.0992,0;12.1555,9.2345,0;12.3367,9.918,0;11.2908,8.7322,0;10.7885,9.5969,0;2.1628,2.5055,0;7.1465,4.3991,0;

Duplicates CHEMBL108172;CHEMBL3277414_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108172.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108172.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108172.sdf

Formula	C₂₇H₂₇N₅O₃
MW	469.54
InChIKey	HAWUOFBMZAVKLS-LKHHGCNMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	66
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.98
logP	5.4594
PSA	86.8
MR	145.518
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-6.71882
PM7_Total_Energy_ev	-5496.69464
PM7_Electronic_Energy_ev	-47948.81136
PM7_Dipole_Debye	3.8185
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.065
PM7_LUMO_Energy_ev	-1.668
PM7_COSMO_Area_square_ang	485.85
PM7_COSMO_Volue_cubic_ang	551.69
PM7_Electron_Affinity_ev	1.668
PM7_Ionization_Energy_ev	8.065
PM7_Energy_Gap_ev	6.397
PM7_Global_Hardness_ev	3.1985
PM7_Global_Softness_ev	0.3126465530717524
PM7_Chemical_Potential_ev	-4.8665
PM7_Electronigativity_ev	4.8665
PM7_Back_Donation_Energy_ev	-0.799625
PM7_Electrophilicity_ev	3.7021763717367517
OPENEYE_Name	ethyl 4-[[4-(acridin-9-ylamino)phenyl]carbamoyl]piperazine-1-carboxylate
SMILES	c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)NC(=O)N5CCN(CC5)C(=O)OCC
Canonical_SMILES	CCOC(=O)N1CCN(CC1)C(=O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2
InChI	1/C27H27N5O3/c1-2-35-27(34)32-17-15-31(16-18-32)26(33)29-20-13-11-19(12-14-20)28-25-21-7-3-5-9-23(21)30-24-10-6-4-8-22(24)25/h3-14H,2,15-18H2,1H3,(H,28,30)(H,29,33)/f/h28-29H
InChI_3D	1S/C27H27N5O3/c1-2-35-27(34)32-17-15-31(16-18-32)26(33)29-20-13-11-19(12-14-20)28-25-21-7-3-5-9-23(21)30-24-10-6-4-8-22(24)25/h3-14H,2,15-18H2,1H3,(H,28,30)(H,29,33)
AuxInfo	1/1/N:26,27,1,2,3,4,5,6,7,8,9,10,11,12,22,23,24,25,17,18,13,14,15,16,19,20,21,31,32,28,29,30,33,34,35/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(21,22)(23,24)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;;d9;s10;d5;s6;d7s13;s8s14;s9d10;s11d12;s13d14;;;;;s22;s23;;s26;s15d16;s20s22s23;s21s24s25;s17s19;s18s20;d20;d21;s21s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s31;s32;/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;6.7101,5.6479,0;10.1777,7.6623,0;7.5694,7.1502,0;8.4408,5.6501,0;8.4384,7.6551,0;9.3099,6.155,0;11.9044,9.6669,0;11.0397,9.1646,0;2.6038,-1.5046,0;7.5748,6.1502,0;9.313,7.16,0;2.5965,2.2567,0;6.7128,4.6479,0;5.8427,6.1456,0;11.045,7.1646,0;10.175,8.6623,0;-.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;7.0773,7.0611,0;7.3967,7.6194,0;8.7628,5.2677,0;8.1197,5.2668,0;8.1153,8.0366,0;8.7573,8.0402,0;9.8024,6.2412,0;9.4812,5.6853,0;11.6532,10.0992,0;12.1555,9.2345,0;12.3367,9.918,0;11.2908,8.7322,0;10.7885,9.5969,0;2.1628,2.5055,0;7.1465,4.3991,0;
Duplicates	CHEMBL108172;CHEMBL3277414_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108172.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108172.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108172.sdf