CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102309_p7 (2460)

Formula C₂₃H₂₆N₄

MW 358.49

InChIKey GZPBZXLMZZXOGT-FCDOFSFHNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 53

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.04

logP 2.8471

PSA 80.2

MR 116.11

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 464.53524

PM7_Total_Energy_ev -3903.42387

PM7_Electronic_Energy_ev -33912.49438

PM7_Dipole_Debye 46.48862

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.148

PM7_LUMO_Energy_ev -7.018

PM7_COSMO_Area_square_ang 385.45

PM7_COSMO_Volue_cubic_ang 454.59

PM7_Electron_Affinity_ev 7.018

PM7_Ionization_Energy_ev 12.148

PM7_Energy_Gap_ev 5.13

PM7_Global_Hardness_ev 2.565

PM7_Global_Softness_ev 0.3898635477582846

PM7_Chemical_Potential_ev -9.583

PM7_Electronigativity_ev 9.583

PM7_Back_Donation_Energy_ev -0.64125

PM7_Electrophilicity_ev 17.901342884990253

OPENEYE_Name [2-[[4-(acridin-9-ylamino)phenyl]methyl]-3-azaniumyl-propyl]ammonium

SMILES c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)CC(C[NH3+])C[NH3+]

Canonical_SMILES [NH3+]CC(Cc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2)C[NH3+]

InChI 1/C23H24N4/c24-14-17(15-25)13-16-9-11-18(12-10-16)26-23-19-5-1-3-7-21(19)27-22-8-4-2-6-20(22)23/h1-12,17H,13-15,24-25H2,(H,26,27)/p+2/fC23H26N4/h24-26H/q+2

InChI_3D 1S/C23H24N4/c24-14-17(15-25)13-16-9-11-18(12-10-16)26-23-19-5-1-3-7-21(19)27-22-8-4-2-6-20(22)23/h1-12,17H,13-15,24-25H2,(H,26,27)/p+2

AuxInfo 1/1/N:1,2,3,4,5,6,9,10,7,8,11,12,20,21,22,15,23,18,13,14,16,17,19,25,26,27,24/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(19,20)(21,22)(24,25)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCNN+N+NHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;;;s3;d4;d7;s8;d5;s6;s7d8;d9s13;s10s14;s11d12;s13d14;s15;;;s20s21s22;s16d17;s21;s22;s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s25;s25;s26;s26;s27;s25;s26;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;-.6653,3.1282,0;.1982,4.633,0;.8679,-1.5033,0;4.3422,-1.5068,0;.2065,2.6279,0;1.07,4.1327,0;1.7358,0,0;3.4735,.0022,0;-.6651,4.1282,0;1.7371,-1.0057,0;3.4738,-1.0059,0;1.0786,3.1276,0;2.6012,.5067,0;-1.5324,4.6259,0;-2.8975,4.2562,0;-1.9021,5.9909,0;-2.3998,5.1236,0;2.6038,-1.5046,0;-3.3952,3.3888,0;-2.7695,6.4886,0;2.5965,2.2567,0;-.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;-1.098,2.8776,0;.1961,5.133,0;.8677,-2.0033,0;4.3417,-2.0068,0;.2064,2.1279,0;1.5016,4.3852,0;-1.7813,4.1922,0;-1.2836,5.0595,0;-2.4638,4.0074,0;-3.3312,4.505,0;-1.4684,5.7421,0;-1.6533,6.4246,0;-2.8335,5.3724,0;-2.9615,3.14,0;-3.8289,3.6377,0;-3.0183,6.0549,0;-2.5206,6.9223,0;3.0289,2.5078,0;-3.644,2.9552,0;-3.2032,6.7374,0;

Duplicates CHEMBL102309_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102309_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102309_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102309_p7.sdf

Formula	C₂₃H₂₆N₄
MW	358.49
InChIKey	GZPBZXLMZZXOGT-FCDOFSFHNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	53
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.04
logP	2.8471
PSA	80.2
MR	116.11
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	464.53524
PM7_Total_Energy_ev	-3903.42387
PM7_Electronic_Energy_ev	-33912.49438
PM7_Dipole_Debye	46.48862
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.148
PM7_LUMO_Energy_ev	-7.018
PM7_COSMO_Area_square_ang	385.45
PM7_COSMO_Volue_cubic_ang	454.59
PM7_Electron_Affinity_ev	7.018
PM7_Ionization_Energy_ev	12.148
PM7_Energy_Gap_ev	5.13
PM7_Global_Hardness_ev	2.565
PM7_Global_Softness_ev	0.3898635477582846
PM7_Chemical_Potential_ev	-9.583
PM7_Electronigativity_ev	9.583
PM7_Back_Donation_Energy_ev	-0.64125
PM7_Electrophilicity_ev	17.901342884990253
OPENEYE_Name	[2-[[4-(acridin-9-ylamino)phenyl]methyl]-3-azaniumyl-propyl]ammonium
SMILES	c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)CC(C[NH3+])C[NH3+]
Canonical_SMILES	[NH3+]CC(Cc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2)C[NH3+]
InChI	1/C23H24N4/c24-14-17(15-25)13-16-9-11-18(12-10-16)26-23-19-5-1-3-7-21(19)27-22-8-4-2-6-20(22)23/h1-12,17H,13-15,24-25H2,(H,26,27)/p+2/fC23H26N4/h24-26H/q+2
InChI_3D	1S/C23H24N4/c24-14-17(15-25)13-16-9-11-18(12-10-16)26-23-19-5-1-3-7-21(19)27-22-8-4-2-6-20(22)23/h1-12,17H,13-15,24-25H2,(H,26,27)/p+2
AuxInfo	1/1/N:1,2,3,4,5,6,9,10,7,8,11,12,20,21,22,15,23,18,13,14,16,17,19,25,26,27,24/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(19,20)(21,22)(24,25)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCNN+N+NHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;;;s3;d4;d7;s8;d5;s6;s7d8;d9s13;s10s14;s11d12;s13d14;s15;;;s20s21s22;s16d17;s21;s22;s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s25;s25;s26;s26;s27;s25;s26;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;-.6653,3.1282,0;.1982,4.633,0;.8679,-1.5033,0;4.3422,-1.5068,0;.2065,2.6279,0;1.07,4.1327,0;1.7358,0,0;3.4735,.0022,0;-.6651,4.1282,0;1.7371,-1.0057,0;3.4738,-1.0059,0;1.0786,3.1276,0;2.6012,.5067,0;-1.5324,4.6259,0;-2.8975,4.2562,0;-1.9021,5.9909,0;-2.3998,5.1236,0;2.6038,-1.5046,0;-3.3952,3.3888,0;-2.7695,6.4886,0;2.5965,2.2567,0;-.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;-1.098,2.8776,0;.1961,5.133,0;.8677,-2.0033,0;4.3417,-2.0068,0;.2064,2.1279,0;1.5016,4.3852,0;-1.7813,4.1922,0;-1.2836,5.0595,0;-2.4638,4.0074,0;-3.3312,4.505,0;-1.4684,5.7421,0;-1.6533,6.4246,0;-2.8335,5.3724,0;-2.9615,3.14,0;-3.8289,3.6377,0;-3.0183,6.0549,0;-2.5206,6.9223,0;3.0289,2.5078,0;-3.644,2.9552,0;-3.2032,6.7374,0;
Duplicates	CHEMBL102309_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102309_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102309_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102309_p7.sdf