CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110093_p0_t1 (10881)

Formula C₂₁H₁₉N₄O₂

MW 359.41

InChIKey IEPZPHDYHPBFCT-XHQVVPSRNA-O

Entry_Date 2023-09-01

Net_Charge 1

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 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.49

logP 4.4204

PSA 98.38

MR 111.353

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 254.52858

PM7_Total_Energy_ev -4160.16994

PM7_Electronic_Energy_ev -32829.00831

PM7_Dipole_Debye 33.99349

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.609

PM7_LUMO_Energy_ev -3.994

PM7_COSMO_Area_square_ang 376.44

PM7_COSMO_Volue_cubic_ang 422.4

PM7_Electron_Affinity_ev 3.994

PM7_Ionization_Energy_ev 10.609

PM7_Energy_Gap_ev 6.615

PM7_Global_Hardness_ev 3.3075

PM7_Global_Softness_ev 0.30234315948601664

PM7_Chemical_Potential_ev -7.3015

PM7_Electronigativity_ev 7.3015

PM7_Back_Donation_Energy_ev -0.826875

PM7_Electrophilicity_ev 8.05924448223734

OPENEYE_Name 2-[4-[(3-nitroacridin-9-yl)amino]phenyl]ethylammonium

SMILES c1ccc2c(c1)c(c3ccc(cc3n2)N(=O)=O)Nc4ccc(cc4)CC[NH3+]

Canonical_SMILES [NH3+]CCc1ccc(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)/p+1/fC21H19N4O2/h22-23H/q+1

InChI_3D 1S/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)/p+1

AuxInfo 1/1/N:1,2,3,7,5,6,9,10,8,4,20,21,11,14,17,18,12,13,15,16,19,25,23,22,24,26,27/E:(5,6)(7,8)(26,27)/F:m/E:m/CRV:25.5/rA:46nCCCCCCCCCCCCCCCCCCCCCNNNN+OOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d4;d5;s6;;d3;s4;s5d6;d7s12;s11s13;s9d10;s8d11;s12d13;s14;s20;s15d16;s17s19;s18;s21;d24;d24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s23;s25;s25;s25;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;5.2051,2.7688,0;4.3336,4.2691,0;.8679,-1.5033,0;5.2154,.0028,0;4.336,2.2639,0;3.4645,3.7641,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;5.1996,3.7689,0;1.7371,-1.0057,0;3.4738,-1.0059,0;3.4612,2.759,0;5.2158,-1.0053,0;2.6012,.5067,0;6.0643,4.2712,0;6.9289,4.7735,0;2.6038,-1.5046,0;2.5965,2.2567,0;6.0813,-1.5062,0;7.7936,5.2758,0;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;5.6392,2.5206,0;4.333,4.7691,0;.8677,-2.0033,0;5.6486,.2525,0;4.3388,1.7639,0;3.0315,4.0143,0;4.3417,-2.0068,0;6.3154,3.8388,0;5.8131,4.7035,0;7.1801,4.3411,0;6.6778,5.2058,0;2.1628,2.5055,0;8.0448,4.8434,0;7.5425,5.7081,0;8.226,5.5269,0;

Duplicates CHEMBL110093_p0_t1;CHEMBL110093_p7_t0;CHEMBL110093_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110093_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110093_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110093_p0_t1.sdf

Formula	C₂₁H₁₉N₄O₂
MW	359.41
InChIKey	IEPZPHDYHPBFCT-XHQVVPSRNA-O
Entry_Date	2023-09-01
Net_Charge	1
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	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.49
logP	4.4204
PSA	98.38
MR	111.353
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	254.52858
PM7_Total_Energy_ev	-4160.16994
PM7_Electronic_Energy_ev	-32829.00831
PM7_Dipole_Debye	33.99349
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.609
PM7_LUMO_Energy_ev	-3.994
PM7_COSMO_Area_square_ang	376.44
PM7_COSMO_Volue_cubic_ang	422.4
PM7_Electron_Affinity_ev	3.994
PM7_Ionization_Energy_ev	10.609
PM7_Energy_Gap_ev	6.615
PM7_Global_Hardness_ev	3.3075
PM7_Global_Softness_ev	0.30234315948601664
PM7_Chemical_Potential_ev	-7.3015
PM7_Electronigativity_ev	7.3015
PM7_Back_Donation_Energy_ev	-0.826875
PM7_Electrophilicity_ev	8.05924448223734
OPENEYE_Name	2-[4-[(3-nitroacridin-9-yl)amino]phenyl]ethylammonium
SMILES	c1ccc2c(c1)c(c3ccc(cc3n2)N(=O)=O)Nc4ccc(cc4)CC[NH3+]
Canonical_SMILES	[NH3+]CCc1ccc(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)/p+1/fC21H19N4O2/h22-23H/q+1
InChI_3D	1S/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)/p+1
AuxInfo	1/1/N:1,2,3,7,5,6,9,10,8,4,20,21,11,14,17,18,12,13,15,16,19,25,23,22,24,26,27/E:(5,6)(7,8)(26,27)/F:m/E:m/CRV:25.5/rA:46nCCCCCCCCCCCCCCCCCCCCCNNNN+OOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d4;d5;s6;;d3;s4;s5d6;d7s12;s11s13;s9d10;s8d11;s12d13;s14;s20;s15d16;s17s19;s18;s21;d24;d24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s23;s25;s25;s25;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;5.2051,2.7688,0;4.3336,4.2691,0;.8679,-1.5033,0;5.2154,.0028,0;4.336,2.2639,0;3.4645,3.7641,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;5.1996,3.7689,0;1.7371,-1.0057,0;3.4738,-1.0059,0;3.4612,2.759,0;5.2158,-1.0053,0;2.6012,.5067,0;6.0643,4.2712,0;6.9289,4.7735,0;2.6038,-1.5046,0;2.5965,2.2567,0;6.0813,-1.5062,0;7.7936,5.2758,0;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;5.6392,2.5206,0;4.333,4.7691,0;.8677,-2.0033,0;5.6486,.2525,0;4.3388,1.7639,0;3.0315,4.0143,0;4.3417,-2.0068,0;6.3154,3.8388,0;5.8131,4.7035,0;7.1801,4.3411,0;6.6778,5.2058,0;2.1628,2.5055,0;8.0448,4.8434,0;7.5425,5.7081,0;8.226,5.5269,0;
Duplicates	CHEMBL110093_p0_t1;CHEMBL110093_p7_t0;CHEMBL110093_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110093_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110093_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110093_p0_t1.sdf