CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110093_p0_t0 (10880)

Formula C₂₁H₁₈N₄O₂

MW 358.4

InChIKey IEPZPHDYHPBFCT-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.87

logP 5.7289

PSA 100.6

MR 108.515

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 105.07347

PM7_Total_Energy_ev -4153.32775

PM7_Electronic_Energy_ev -32480.49351

PM7_Dipole_Debye 6.15081

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.621

PM7_LUMO_Energy_ev -2.237

PM7_COSMO_Area_square_ang 374.53

PM7_COSMO_Volue_cubic_ang 419.95

PM7_Electron_Affinity_ev 2.237

PM7_Ionization_Energy_ev 8.621

PM7_Energy_Gap_ev 6.384

PM7_Global_Hardness_ev 3.192

PM7_Global_Softness_ev 0.3132832080200501

PM7_Chemical_Potential_ev -5.429

PM7_Electronigativity_ev 5.429

PM7_Back_Donation_Energy_ev -0.798

PM7_Electrophilicity_ev 4.616861058897243

OPENEYE_Name ~{N}-[4-(2-aminoethyl)phenyl]-3-nitro-acridin-9-amine

SMILES c1ccc2c(c1)c(c3ccc(cc3n2)[N+](=O)[O-])Nc4ccc(cc4)CCN

Canonical_SMILES NCCc1ccc(cc1)Nc1c2ccccc2nc2c1ccc(c2)[N](=O)O

InChI 1/C21H18N4O2/c22-12-11-14-5-7-15(8-6-14)23-21-17-3-1-2-4-19(17)24-20-13-16(25(26)27)9-10-18(20)21/h1-10,13H,11-12,22H2,(H,23,24)/f/h23H

InChI_3D 1S/C21H19N4O2/c22-12-11-14-5-7-15(8-6-14)23-21-17-3-1-2-4-19(17)24-20-13-16(25(26)27)9-10-18(20)21/h1-10,13H,11-12,22H2,(H,23,24)(H,26,27)

AuxInfo 1/1/N:1,2,3,7,5,6,8,9,10,4,20,21,11,14,17,19,12,13,15,16,18,23,24,22,25,26,27/E:(5,6)(7,8)(26,27)/F:m/E:m/CRV:25.5/rA:45nCCCCCCCCCCCCCCCCCCCCCNNNN+O-OHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d5;s6;d4;;d3;s4;s5d6;d7s12;s11s13;s8d9;s12d13;s10d11;s14;s20;s15d16;s21;s17s18;s19;s25;d25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s23;s23;s24;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;5.8537,3.1456,0;4.9822,4.6458,0;.8679,-1.5033,0;4.9845,2.6406,0;4.113,4.1409,0;5.2154,.0028,0;4.3422,-1.5068,0;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;5.2158,-1.0053,0;6.7128,4.6479,0;7.5775,5.1502,0;2.6038,-1.5046,0;8.4421,5.6525,0;2.5965,2.2567,0;6.0813,-1.5062,0;6.9478,-1.0071,0;6.0803,-2.5062,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;6.2877,2.8974,0;4.9815,5.1458,0;.8677,-2.0033,0;4.9873,2.1407,0;3.68,4.391,0;5.6486,.2525,0;4.3417,-2.0068,0;6.4616,5.0802,0;6.9639,4.2156,0;7.3263,5.5826,0;7.8286,4.7179,0;8.4408,6.1525,0;8.8758,5.4037,0;2.1628,2.5055,0;

Duplicates CHEMBL110093_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110093_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110093_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110093_p0_t0.sdf

Formula	C₂₁H₁₈N₄O₂
MW	358.4
InChIKey	IEPZPHDYHPBFCT-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.87
logP	5.7289
PSA	100.6
MR	108.515
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	105.07347
PM7_Total_Energy_ev	-4153.32775
PM7_Electronic_Energy_ev	-32480.49351
PM7_Dipole_Debye	6.15081
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.621
PM7_LUMO_Energy_ev	-2.237
PM7_COSMO_Area_square_ang	374.53
PM7_COSMO_Volue_cubic_ang	419.95
PM7_Electron_Affinity_ev	2.237
PM7_Ionization_Energy_ev	8.621
PM7_Energy_Gap_ev	6.384
PM7_Global_Hardness_ev	3.192
PM7_Global_Softness_ev	0.3132832080200501
PM7_Chemical_Potential_ev	-5.429
PM7_Electronigativity_ev	5.429
PM7_Back_Donation_Energy_ev	-0.798
PM7_Electrophilicity_ev	4.616861058897243
OPENEYE_Name	~{N}-[4-(2-aminoethyl)phenyl]-3-nitro-acridin-9-amine
SMILES	c1ccc2c(c1)c(c3ccc(cc3n2)[N+](=O)[O-])Nc4ccc(cc4)CCN
Canonical_SMILES	NCCc1ccc(cc1)Nc1c2ccccc2nc2c1ccc(c2)[N](=O)O
InChI	1/C21H18N4O2/c22-12-11-14-5-7-15(8-6-14)23-21-17-3-1-2-4-19(17)24-20-13-16(25(26)27)9-10-18(20)21/h1-10,13H,11-12,22H2,(H,23,24)/f/h23H
InChI_3D	1S/C21H19N4O2/c22-12-11-14-5-7-15(8-6-14)23-21-17-3-1-2-4-19(17)24-20-13-16(25(26)27)9-10-18(20)21/h1-10,13H,11-12,22H2,(H,23,24)(H,26,27)
AuxInfo	1/1/N:1,2,3,7,5,6,8,9,10,4,20,21,11,14,17,19,12,13,15,16,18,23,24,22,25,26,27/E:(5,6)(7,8)(26,27)/F:m/E:m/CRV:25.5/rA:45nCCCCCCCCCCCCCCCCCCCCCNNNN+O-OHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d5;s6;d4;;d3;s4;s5d6;d7s12;s11s13;s8d9;s12d13;s10d11;s14;s20;s15d16;s21;s17s18;s19;s25;d25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s23;s23;s24;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;5.8537,3.1456,0;4.9822,4.6458,0;.8679,-1.5033,0;4.9845,2.6406,0;4.113,4.1409,0;5.2154,.0028,0;4.3422,-1.5068,0;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;5.2158,-1.0053,0;6.7128,4.6479,0;7.5775,5.1502,0;2.6038,-1.5046,0;8.4421,5.6525,0;2.5965,2.2567,0;6.0813,-1.5062,0;6.9478,-1.0071,0;6.0803,-2.5062,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;6.2877,2.8974,0;4.9815,5.1458,0;.8677,-2.0033,0;4.9873,2.1407,0;3.68,4.391,0;5.6486,.2525,0;4.3417,-2.0068,0;6.4616,5.0802,0;6.9639,4.2156,0;7.3263,5.5826,0;7.8286,4.7179,0;8.4408,6.1525,0;8.8758,5.4037,0;2.1628,2.5055,0;
Duplicates	CHEMBL110093_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110093_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110093_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110093_p0_t0.sdf