CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107264_p0_t0 (7743)

Formula C₂₄H₂₄N₄O₂

MW 400.48

InChIKey CGCOKCCDWVGWCP-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 7

Unbranched_Chain 6

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 3.36

logP 6.8992

PSA 100.6

MR 122.936

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 89.98354

PM7_Total_Energy_ev -4603.20979

PM7_Electronic_Energy_ev -37975.15865

PM7_Dipole_Debye 9.96321

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.571

PM7_LUMO_Energy_ev -2.203

PM7_COSMO_Area_square_ang 434.09

PM7_COSMO_Volue_cubic_ang 484.09

PM7_Electron_Affinity_ev 2.203

PM7_Ionization_Energy_ev 8.571

PM7_Energy_Gap_ev 6.368

PM7_Global_Hardness_ev 3.184

PM7_Global_Softness_ev 0.314070351758794

PM7_Chemical_Potential_ev -5.387

PM7_Electronigativity_ev 5.387

PM7_Back_Donation_Energy_ev -0.796

PM7_Electrophilicity_ev 4.557124528894472

OPENEYE_Name ~{N}-[4-(5-aminopentyl)phenyl]-3-nitro-acridin-9-amine

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

Canonical_SMILES NCCCCCc1ccc(cc1)Nc1c2ccccc2nc2c1ccc(c2)[N](=O)O

InChI 1/C24H24N4O2/c25-15-5-1-2-6-17-9-11-18(12-10-17)26-24-20-7-3-4-8-22(20)27-23-16-19(28(29)30)13-14-21(23)24/h3-4,7-14,16H,1-2,5-6,15,25H2,(H,26,27)/f/h26H

InChI_3D 1S/C24H25N4O2/c25-15-5-1-2-6-17-9-11-18(12-10-17)26-24-20-7-3-4-8-22(20)27-23-16-19(28(29)30)13-14-21(23)24/h3-4,7-14,16H,1-2,5-6,15,25H2,(H,26,27)(H,29,30)

AuxInfo 1/1/N:22,21,1,2,23,20,3,7,5,6,8,9,10,4,24,11,14,17,19,12,13,15,16,18,26,27,25,28,29,30/E:(9,10)(11,12)(29,30)/F:m/E:m/CRV:28.5/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d5;s6;d4;;d3;s4;s5d6;d7s12;s11s13;s8d9;s12d13;s10d11;s14;s20;s21;s22;s23;s15d16;s24;s17s18;s19;s28;d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s26;s26;s27;/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;8.4421,5.6525,0;9.3068,6.1548,0;10.1715,6.6571,0;2.6038,-1.5046,0;11.0362,7.1595,0;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;8.191,6.0849,0;8.6933,5.2202,0;9.558,5.7225,0;9.0557,6.5872,0;10.4227,6.2248,0;9.9204,7.0895,0;11.4699,6.9106,0;11.0349,7.6595,0;2.1628,2.5055,0;

Duplicates CHEMBL107264_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107264_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107264_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107264_p0_t0.sdf

Formula	C₂₄H₂₄N₄O₂
MW	400.48
InChIKey	CGCOKCCDWVGWCP-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	7
Unbranched_Chain	6
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	3.36
logP	6.8992
PSA	100.6
MR	122.936
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	89.98354
PM7_Total_Energy_ev	-4603.20979
PM7_Electronic_Energy_ev	-37975.15865
PM7_Dipole_Debye	9.96321
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.571
PM7_LUMO_Energy_ev	-2.203
PM7_COSMO_Area_square_ang	434.09
PM7_COSMO_Volue_cubic_ang	484.09
PM7_Electron_Affinity_ev	2.203
PM7_Ionization_Energy_ev	8.571
PM7_Energy_Gap_ev	6.368
PM7_Global_Hardness_ev	3.184
PM7_Global_Softness_ev	0.314070351758794
PM7_Chemical_Potential_ev	-5.387
PM7_Electronigativity_ev	5.387
PM7_Back_Donation_Energy_ev	-0.796
PM7_Electrophilicity_ev	4.557124528894472
OPENEYE_Name	~{N}-[4-(5-aminopentyl)phenyl]-3-nitro-acridin-9-amine
SMILES	c1ccc2c(c1)c(c3ccc(cc3n2)[N+](=O)[O-])Nc4ccc(cc4)CCCCCN
Canonical_SMILES	NCCCCCc1ccc(cc1)Nc1c2ccccc2nc2c1ccc(c2)[N](=O)O
InChI	1/C24H24N4O2/c25-15-5-1-2-6-17-9-11-18(12-10-17)26-24-20-7-3-4-8-22(20)27-23-16-19(28(29)30)13-14-21(23)24/h3-4,7-14,16H,1-2,5-6,15,25H2,(H,26,27)/f/h26H
InChI_3D	1S/C24H25N4O2/c25-15-5-1-2-6-17-9-11-18(12-10-17)26-24-20-7-3-4-8-22(20)27-23-16-19(28(29)30)13-14-21(23)24/h3-4,7-14,16H,1-2,5-6,15,25H2,(H,26,27)(H,29,30)
AuxInfo	1/1/N:22,21,1,2,23,20,3,7,5,6,8,9,10,4,24,11,14,17,19,12,13,15,16,18,26,27,25,28,29,30/E:(9,10)(11,12)(29,30)/F:m/E:m/CRV:28.5/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d5;s6;d4;;d3;s4;s5d6;d7s12;s11s13;s8d9;s12d13;s10d11;s14;s20;s21;s22;s23;s15d16;s24;s17s18;s19;s28;d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s26;s26;s27;/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;8.4421,5.6525,0;9.3068,6.1548,0;10.1715,6.6571,0;2.6038,-1.5046,0;11.0362,7.1595,0;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;8.191,6.0849,0;8.6933,5.2202,0;9.558,5.7225,0;9.0557,6.5872,0;10.4227,6.2248,0;9.9204,7.0895,0;11.4699,6.9106,0;11.0349,7.6595,0;2.1628,2.5055,0;
Duplicates	CHEMBL107264_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107264_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107264_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107264_p0_t0.sdf