CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102745_p7 (2867)

Formula C₂₆H₃₁N₄

MW 399.56

InChIKey GQNXBXGONADWJV-WZCIYYEGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 10

Unbranched_Chain 9

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.67

logP 5.1398

PSA 67.55

MR 129.368

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 241.54025

PM7_Total_Energy_ev -4349.10812

PM7_Electronic_Energy_ev -37248.84771

PM7_Dipole_Debye 38.53469

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.54

PM7_LUMO_Energy_ev -3.962

PM7_COSMO_Area_square_ang 465.26

PM7_COSMO_Volue_cubic_ang 516.95

PM7_Electron_Affinity_ev 3.962

PM7_Ionization_Energy_ev 9.54

PM7_Energy_Gap_ev 5.578

PM7_Global_Hardness_ev 2.789

PM7_Global_Softness_ev 0.35855145213338113

PM7_Chemical_Potential_ev -6.751

PM7_Electronigativity_ev 6.751

PM7_Back_Donation_Energy_ev -0.69725

PM7_Electrophilicity_ev 8.170670670491216

OPENEYE_Name 5-[4-(acridin-9-ylamino)phenyl]pentyl-(2-aminoethyl)ammonium

SMILES c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)CCCCC[NH2+]CCN

Canonical_SMILES NCC[NH2+]CCCCCc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2

InChI 1/C26H30N4/c27-17-19-28-18-7-1-2-8-20-13-15-21(16-14-20)29-26-22-9-3-5-11-24(22)30-25-12-6-4-10-23(25)26/h3-6,9-16,28H,1-2,7-8,17-19,27H2,(H,29,30)/p+1/fC26H31N4/h28-29H/q+1

InChI_3D 1S/C26H30N4/c27-17-19-28-18-7-1-2-8-20-13-15-21(16-14-20)29-26-22-9-3-5-11-24(22)30-25-12-6-4-10-23(25)26/h3-6,9-16,28H,1-2,7-8,17-19,27H2,(H,29,30)/p+1

AuxInfo 1/1/N:22,21,1,2,3,4,23,20,5,6,9,10,7,8,11,12,25,24,26,15,18,13,14,16,17,19,28,30,29,27/E:(3,4)(5,6)(9,10)(11,12)(13,14)(15,16)(22,23)(24,25)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;;;s3;d4;d7;s8;d5;s6;s7d8;d9s13;s10s14;s11d12;s13d14;s15;s20;s21;s22;s23;;s25;s16d17;s25;s18s19;s24s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s28;s28;s29;s30;s30;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;5.8537,3.1456,0;4.9822,4.6458,0;.8679,-1.5033,0;4.3422,-1.5068,0;4.9845,2.6406,0;4.113,4.1409,0;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;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;12.7656,8.1641,0;11.9009,7.6618,0;2.6038,-1.5046,0;13.6303,8.6664,0;2.5965,2.2567,0;11.0362,7.1595,0;-.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;6.2877,2.8974,0;4.9815,5.1458,0;.8677,-2.0033,0;4.3417,-2.0068,0;4.9873,2.1407,0;3.68,4.391,0;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;13.0167,7.7317,0;12.5144,8.5964,0;11.6497,8.0941,0;12.152,7.2294,0;14.0639,8.4176,0;13.6289,9.1664,0;2.1628,2.5055,0;11.2874,6.7271,0;10.7851,7.5918,0;

Duplicates CHEMBL102745_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102745_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102745_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102745_p7.sdf

Formula	C₂₆H₃₁N₄
MW	399.56
InChIKey	GQNXBXGONADWJV-WZCIYYEGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	10
Unbranched_Chain	9
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.67
logP	5.1398
PSA	67.55
MR	129.368
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	241.54025
PM7_Total_Energy_ev	-4349.10812
PM7_Electronic_Energy_ev	-37248.84771
PM7_Dipole_Debye	38.53469
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.54
PM7_LUMO_Energy_ev	-3.962
PM7_COSMO_Area_square_ang	465.26
PM7_COSMO_Volue_cubic_ang	516.95
PM7_Electron_Affinity_ev	3.962
PM7_Ionization_Energy_ev	9.54
PM7_Energy_Gap_ev	5.578
PM7_Global_Hardness_ev	2.789
PM7_Global_Softness_ev	0.35855145213338113
PM7_Chemical_Potential_ev	-6.751
PM7_Electronigativity_ev	6.751
PM7_Back_Donation_Energy_ev	-0.69725
PM7_Electrophilicity_ev	8.170670670491216
OPENEYE_Name	5-[4-(acridin-9-ylamino)phenyl]pentyl-(2-aminoethyl)ammonium
SMILES	c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)CCCCC[NH2+]CCN
Canonical_SMILES	NCC[NH2+]CCCCCc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2
InChI	1/C26H30N4/c27-17-19-28-18-7-1-2-8-20-13-15-21(16-14-20)29-26-22-9-3-5-11-24(22)30-25-12-6-4-10-23(25)26/h3-6,9-16,28H,1-2,7-8,17-19,27H2,(H,29,30)/p+1/fC26H31N4/h28-29H/q+1
InChI_3D	1S/C26H30N4/c27-17-19-28-18-7-1-2-8-20-13-15-21(16-14-20)29-26-22-9-3-5-11-24(22)30-25-12-6-4-10-23(25)26/h3-6,9-16,28H,1-2,7-8,17-19,27H2,(H,29,30)/p+1
AuxInfo	1/1/N:22,21,1,2,3,4,23,20,5,6,9,10,7,8,11,12,25,24,26,15,18,13,14,16,17,19,28,30,29,27/E:(3,4)(5,6)(9,10)(11,12)(13,14)(15,16)(22,23)(24,25)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;;;s3;d4;d7;s8;d5;s6;s7d8;d9s13;s10s14;s11d12;s13d14;s15;s20;s21;s22;s23;;s25;s16d17;s25;s18s19;s24s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s28;s28;s29;s30;s30;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;5.8537,3.1456,0;4.9822,4.6458,0;.8679,-1.5033,0;4.3422,-1.5068,0;4.9845,2.6406,0;4.113,4.1409,0;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;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;12.7656,8.1641,0;11.9009,7.6618,0;2.6038,-1.5046,0;13.6303,8.6664,0;2.5965,2.2567,0;11.0362,7.1595,0;-.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;6.2877,2.8974,0;4.9815,5.1458,0;.8677,-2.0033,0;4.3417,-2.0068,0;4.9873,2.1407,0;3.68,4.391,0;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;13.0167,7.7317,0;12.5144,8.5964,0;11.6497,8.0941,0;12.152,7.2294,0;14.0639,8.4176,0;13.6289,9.1664,0;2.1628,2.5055,0;11.2874,6.7271,0;10.7851,7.5918,0;
Duplicates	CHEMBL102745_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102745_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102745_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102745_p7.sdf