CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102746_p7 (2869)

Formula C₂₅H₂₉N₄

MW 385.53

InChIKey CCAHIXQZCFSNLL-OSDZPDOUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 9

Unbranched_Chain 8

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 4.18

logP 4.7497

PSA 67.55

MR 124.561

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 246.3885

PM7_Total_Energy_ev -4199.1536

PM7_Electronic_Energy_ev -35541.76438

PM7_Dipole_Debye 36.62998

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.679

PM7_LUMO_Energy_ev -3.941

PM7_COSMO_Area_square_ang 445.42

PM7_COSMO_Volue_cubic_ang 494.32

PM7_Electron_Affinity_ev 3.941

PM7_Ionization_Energy_ev 9.679

PM7_Energy_Gap_ev 5.738

PM7_Global_Hardness_ev 2.869

PM7_Global_Softness_ev 0.34855350296270476

PM7_Chemical_Potential_ev -6.81

PM7_Electronigativity_ev 6.81

PM7_Back_Donation_Energy_ev -0.71725

PM7_Electrophilicity_ev 8.082276054374347

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

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

Canonical_SMILES NCC[NH2+]CCCCc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2

InChI 1/C25H28N4/c26-16-18-27-17-6-5-7-19-12-14-20(15-13-19)28-25-21-8-1-3-10-23(21)29-24-11-4-2-9-22(24)25/h1-4,8-15,27H,5-7,16-18,26H2,(H,28,29)/p+1/fC25H29N4/h27-28H/q+1

InChI_3D 1S/C25H28N4/c26-16-18-27-17-6-5-7-19-12-14-20(15-13-19)28-25-21-8-1-3-10-23(21)29-24-11-4-2-9-22(24)25/h1-4,8-15,27H,5-7,16-18,26H2,(H,28,29)/p+1

AuxInfo 1/1/N:1,2,3,4,21,22,20,5,6,9,10,7,8,11,12,24,23,25,15,18,13,14,16,17,19,27,29,28,26/E:(1,2)(3,4)(8,9)(10,11)(12,13)(14,15)(21,22)(23,24)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;;;s3;d4;d7;s8;d5;s6;s7d8;d9s13;s10s14;s11d12;s13d14;s15;s20;s21;s22;;s24;s16d17;s24;s18s19;s23s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s27;s27;s28;s29;s29;/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;11.9009,7.6618,0;11.0362,7.1595,0;2.6038,-1.5046,0;12.7656,8.1641,0;2.5965,2.2567,0;10.1715,6.6571,0;-.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;12.152,7.2294,0;11.6497,8.0941,0;10.7851,7.5918,0;11.2874,6.7271,0;13.1993,7.9152,0;12.7642,8.6641,0;2.1628,2.5055,0;10.4227,6.2248,0;9.9204,7.0895,0;

Duplicates CHEMBL102746_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102746_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102746_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102746_p7.sdf

Formula	C₂₅H₂₉N₄
MW	385.53
InChIKey	CCAHIXQZCFSNLL-OSDZPDOUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	9
Unbranched_Chain	8
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	4.18
logP	4.7497
PSA	67.55
MR	124.561
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	246.3885
PM7_Total_Energy_ev	-4199.1536
PM7_Electronic_Energy_ev	-35541.76438
PM7_Dipole_Debye	36.62998
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.679
PM7_LUMO_Energy_ev	-3.941
PM7_COSMO_Area_square_ang	445.42
PM7_COSMO_Volue_cubic_ang	494.32
PM7_Electron_Affinity_ev	3.941
PM7_Ionization_Energy_ev	9.679
PM7_Energy_Gap_ev	5.738
PM7_Global_Hardness_ev	2.869
PM7_Global_Softness_ev	0.34855350296270476
PM7_Chemical_Potential_ev	-6.81
PM7_Electronigativity_ev	6.81
PM7_Back_Donation_Energy_ev	-0.71725
PM7_Electrophilicity_ev	8.082276054374347
OPENEYE_Name	4-[4-(acridin-9-ylamino)phenyl]butyl-(2-aminoethyl)ammonium
SMILES	c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)CCCC[NH2+]CCN
Canonical_SMILES	NCC[NH2+]CCCCc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2
InChI	1/C25H28N4/c26-16-18-27-17-6-5-7-19-12-14-20(15-13-19)28-25-21-8-1-3-10-23(21)29-24-11-4-2-9-22(24)25/h1-4,8-15,27H,5-7,16-18,26H2,(H,28,29)/p+1/fC25H29N4/h27-28H/q+1
InChI_3D	1S/C25H28N4/c26-16-18-27-17-6-5-7-19-12-14-20(15-13-19)28-25-21-8-1-3-10-23(21)29-24-11-4-2-9-22(24)25/h1-4,8-15,27H,5-7,16-18,26H2,(H,28,29)/p+1
AuxInfo	1/1/N:1,2,3,4,21,22,20,5,6,9,10,7,8,11,12,24,23,25,15,18,13,14,16,17,19,27,29,28,26/E:(1,2)(3,4)(8,9)(10,11)(12,13)(14,15)(21,22)(23,24)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;;;s3;d4;d7;s8;d5;s6;s7d8;d9s13;s10s14;s11d12;s13d14;s15;s20;s21;s22;;s24;s16d17;s24;s18s19;s23s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s27;s27;s28;s29;s29;/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;11.9009,7.6618,0;11.0362,7.1595,0;2.6038,-1.5046,0;12.7656,8.1641,0;2.5965,2.2567,0;10.1715,6.6571,0;-.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;12.152,7.2294,0;11.6497,8.0941,0;10.7851,7.5918,0;11.2874,6.7271,0;13.1993,7.9152,0;12.7642,8.6641,0;2.1628,2.5055,0;10.4227,6.2248,0;9.9204,7.0895,0;
Duplicates	CHEMBL102746_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102746_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102746_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102746_p7.sdf