CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107264_p0_t1 (7744)

Formula C₂₄H₂₅N₄O₂

MW 401.49

InChIKey CGCOKCCDWVGWCP-FHDXFELMNA-O

Entry_Date 2023-09-01

Net_Charge 1

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 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.97

logP 5.5907

PSA 98.38

MR 125.774

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 239.34232

PM7_Total_Energy_ev -4610.05526

PM7_Electronic_Energy_ev -38405.86788

PM7_Dipole_Debye 42.62116

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.005

PM7_LUMO_Energy_ev -4.066

PM7_COSMO_Area_square_ang 436.44

PM7_COSMO_Volue_cubic_ang 487.17

PM7_Electron_Affinity_ev 4.066

PM7_Ionization_Energy_ev 10.005

PM7_Energy_Gap_ev 5.939

PM7_Global_Hardness_ev 2.9695

PM7_Global_Softness_ev 0.33675702980299715

PM7_Chemical_Potential_ev -7.0355

PM7_Electronigativity_ev 7.0355

PM7_Back_Donation_Energy_ev -0.742375

PM7_Electrophilicity_ev 8.33444355110288

OPENEYE_Name 5-[4-[(3-nitroacridin-9-yl)amino]phenyl]pentylammonium

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

Canonical_SMILES [NH3+]CCCCCc1ccc(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)/p+1/fC24H25N4O2/h25-26H/q+1

InChI_3D 1S/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)/p+1

AuxInfo 1/1/N:22,21,1,2,23,20,3,7,5,6,9,10,8,4,24,11,14,17,18,12,13,15,16,19,28,26,25,27,29,30/E:(9,10)(11,12)(29,30)/F:m/E:m/CRV:28.5/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d4;d5;s6;;d3;s4;s5d6;d7s12;s11s13;s9d10;s8d11;s12d13;s14;s20;s21;s22;s23;s15d16;s17s19;s18;s24;d27;d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s26;s28;s28;s28;/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;5.2154,.0028,0;4.9845,2.6406,0;4.113,4.1409,0;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;5.2158,-1.0053,0;2.6012,.5067,0;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;2.5965,2.2567,0;6.0813,-1.5062,0;11.0362,7.1595,0;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;5.6486,.2525,0;4.9873,2.1407,0;3.68,4.391,0;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;9.0557,6.5872,0;9.558,5.7225,0;9.9204,7.0895,0;10.4227,6.2248,0;2.1628,2.5055,0;10.7851,7.5918,0;11.2874,6.7271,0;11.4686,7.4106,0;

Duplicates CHEMBL107264_p0_t1;CHEMBL107264_p7_t0;CHEMBL107264_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107264_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107264_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107264_p0_t1.sdf

Formula	C₂₄H₂₅N₄O₂
MW	401.49
InChIKey	CGCOKCCDWVGWCP-FHDXFELMNA-O
Entry_Date	2023-09-01
Net_Charge	1
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	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.97
logP	5.5907
PSA	98.38
MR	125.774
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	239.34232
PM7_Total_Energy_ev	-4610.05526
PM7_Electronic_Energy_ev	-38405.86788
PM7_Dipole_Debye	42.62116
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.005
PM7_LUMO_Energy_ev	-4.066
PM7_COSMO_Area_square_ang	436.44
PM7_COSMO_Volue_cubic_ang	487.17
PM7_Electron_Affinity_ev	4.066
PM7_Ionization_Energy_ev	10.005
PM7_Energy_Gap_ev	5.939
PM7_Global_Hardness_ev	2.9695
PM7_Global_Softness_ev	0.33675702980299715
PM7_Chemical_Potential_ev	-7.0355
PM7_Electronigativity_ev	7.0355
PM7_Back_Donation_Energy_ev	-0.742375
PM7_Electrophilicity_ev	8.33444355110288
OPENEYE_Name	5-[4-[(3-nitroacridin-9-yl)amino]phenyl]pentylammonium
SMILES	c1ccc2c(c1)c(c3ccc(cc3n2)N(=O)=O)Nc4ccc(cc4)CCCCC[NH3+]
Canonical_SMILES	[NH3+]CCCCCc1ccc(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)/p+1/fC24H25N4O2/h25-26H/q+1
InChI_3D	1S/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)/p+1
AuxInfo	1/1/N:22,21,1,2,23,20,3,7,5,6,9,10,8,4,24,11,14,17,18,12,13,15,16,19,28,26,25,27,29,30/E:(9,10)(11,12)(29,30)/F:m/E:m/CRV:28.5/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d4;d5;s6;;d3;s4;s5d6;d7s12;s11s13;s9d10;s8d11;s12d13;s14;s20;s21;s22;s23;s15d16;s17s19;s18;s24;d27;d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s26;s28;s28;s28;/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;5.2154,.0028,0;4.9845,2.6406,0;4.113,4.1409,0;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;5.2158,-1.0053,0;2.6012,.5067,0;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;2.5965,2.2567,0;6.0813,-1.5062,0;11.0362,7.1595,0;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;5.6486,.2525,0;4.9873,2.1407,0;3.68,4.391,0;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;9.0557,6.5872,0;9.558,5.7225,0;9.9204,7.0895,0;10.4227,6.2248,0;2.1628,2.5055,0;10.7851,7.5918,0;11.2874,6.7271,0;11.4686,7.4106,0;
Duplicates	CHEMBL107264_p0_t1;CHEMBL107264_p7_t0;CHEMBL107264_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107264_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107264_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107264_p0_t1.sdf