CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100901_p7 (950)

Formula C₂₄H₂₈N₄

MW 372.51

InChIKey TVCGWPPDVTTWRW-NXAUVIBDNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 56

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 7

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 3.53

logP 3.2372

PSA 80.2

MR 120.917

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 457.44433

PM7_Total_Energy_ev -4053.42741

PM7_Electronic_Energy_ev -36535.1831

PM7_Dipole_Debye 44.67034

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.179

PM7_LUMO_Energy_ev -7.041

PM7_COSMO_Area_square_ang 395.63

PM7_COSMO_Volue_cubic_ang 479.48

PM7_Electron_Affinity_ev 7.041

PM7_Ionization_Energy_ev 12.179

PM7_Energy_Gap_ev 5.138

PM7_Global_Hardness_ev 2.569

PM7_Global_Softness_ev 0.3892565200467108

PM7_Chemical_Potential_ev -9.61

PM7_Electronigativity_ev 9.61

PM7_Back_Donation_Energy_ev -0.64225

PM7_Electrophilicity_ev 17.97432853250292

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

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

Canonical_SMILES [NH3+]CC(CCc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2)C[NH3+]

InChI 1/C24H26N4/c25-15-18(16-26)10-9-17-11-13-19(14-12-17)27-24-20-5-1-3-7-22(20)28-23-8-4-2-6-21(23)24/h1-8,11-14,18H,9-10,15-16,25-26H2,(H,27,28)/p+2/fC24H28N4/h25-27H/q+2

InChI_3D 1S/C24H26N4/c25-15-18(16-26)10-9-17-11-13-19(14-12-17)27-24-20-5-1-3-7-22(20)28-23-8-4-2-6-21(23)24/h1-8,11-14,18H,9-10,15-16,25-26H2,(H,27,28)/p+2

AuxInfo 1/1/N:1,2,3,4,5,6,9,10,20,21,7,8,11,12,22,23,15,24,18,13,14,16,17,19,26,27,28,25/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)(15,16)(20,21)(22,23)(25,26)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCNN+N+NHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;;;s3;d4;d7;s8;d5;s6;s7d8;d9s13;s10s14;s11d12;s13d14;s15;s20;;;s21s22s23;s16d17;s22;s23;s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s26;s26;s27;s27;s28;s26;s27;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;4.9842,3.8958,0;5.8557,2.3956,0;.8679,-1.5033,0;4.3422,-1.5068,0;4.115,3.3909,0;4.9865,1.8907,0;1.7358,0,0;3.4735,.0022,0;5.8501,3.3956,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1117,2.3857,0;2.6012,.5067,0;6.7148,3.8979,0;7.5795,4.4002,0;8.9465,4.0378,0;7.9418,5.7672,0;8.4442,4.9025,0;2.6038,-1.5046,0;9.4488,3.1732,0;7.4395,6.6319,0;2.5985,1.5067,0;-.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;4.9835,4.3958,0;6.2897,2.1474,0;.8677,-2.0033,0;4.3417,-2.0068,0;3.682,3.641,0;4.9893,1.3907,0;6.4636,4.3302,0;6.9659,3.4656,0;7.3283,4.8326,0;7.8306,3.9679,0;8.5141,3.7867,0;9.3788,4.289,0;7.5095,5.5161,0;8.3742,6.0184,0;8.8765,5.1537,0;9.0164,2.922,0;9.8811,3.4243,0;7.0072,6.3807,0;7.8719,6.8831,0;2.1648,1.7555,0;9.6999,2.7408,0;7.1884,7.0642,0;

Duplicates CHEMBL100901_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100901_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100901_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100901_p7.sdf

Formula	C₂₄H₂₈N₄
MW	372.51
InChIKey	TVCGWPPDVTTWRW-NXAUVIBDNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	56
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	7
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	3.53
logP	3.2372
PSA	80.2
MR	120.917
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	457.44433
PM7_Total_Energy_ev	-4053.42741
PM7_Electronic_Energy_ev	-36535.1831
PM7_Dipole_Debye	44.67034
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.179
PM7_LUMO_Energy_ev	-7.041
PM7_COSMO_Area_square_ang	395.63
PM7_COSMO_Volue_cubic_ang	479.48
PM7_Electron_Affinity_ev	7.041
PM7_Ionization_Energy_ev	12.179
PM7_Energy_Gap_ev	5.138
PM7_Global_Hardness_ev	2.569
PM7_Global_Softness_ev	0.3892565200467108
PM7_Chemical_Potential_ev	-9.61
PM7_Electronigativity_ev	9.61
PM7_Back_Donation_Energy_ev	-0.64225
PM7_Electrophilicity_ev	17.97432853250292
OPENEYE_Name	[4-[4-(acridin-9-ylamino)phenyl]-2-(azaniumylmethyl)butyl]ammonium
SMILES	c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)CCC(C[NH3+])C[NH3+]
Canonical_SMILES	[NH3+]CC(CCc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2)C[NH3+]
InChI	1/C24H26N4/c25-15-18(16-26)10-9-17-11-13-19(14-12-17)27-24-20-5-1-3-7-22(20)28-23-8-4-2-6-21(23)24/h1-8,11-14,18H,9-10,15-16,25-26H2,(H,27,28)/p+2/fC24H28N4/h25-27H/q+2
InChI_3D	1S/C24H26N4/c25-15-18(16-26)10-9-17-11-13-19(14-12-17)27-24-20-5-1-3-7-22(20)28-23-8-4-2-6-21(23)24/h1-8,11-14,18H,9-10,15-16,25-26H2,(H,27,28)/p+2
AuxInfo	1/1/N:1,2,3,4,5,6,9,10,20,21,7,8,11,12,22,23,15,24,18,13,14,16,17,19,26,27,28,25/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)(15,16)(20,21)(22,23)(25,26)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCNN+N+NHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;;;s3;d4;d7;s8;d5;s6;s7d8;d9s13;s10s14;s11d12;s13d14;s15;s20;;;s21s22s23;s16d17;s22;s23;s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s26;s26;s27;s27;s28;s26;s27;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;4.9842,3.8958,0;5.8557,2.3956,0;.8679,-1.5033,0;4.3422,-1.5068,0;4.115,3.3909,0;4.9865,1.8907,0;1.7358,0,0;3.4735,.0022,0;5.8501,3.3956,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1117,2.3857,0;2.6012,.5067,0;6.7148,3.8979,0;7.5795,4.4002,0;8.9465,4.0378,0;7.9418,5.7672,0;8.4442,4.9025,0;2.6038,-1.5046,0;9.4488,3.1732,0;7.4395,6.6319,0;2.5985,1.5067,0;-.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;4.9835,4.3958,0;6.2897,2.1474,0;.8677,-2.0033,0;4.3417,-2.0068,0;3.682,3.641,0;4.9893,1.3907,0;6.4636,4.3302,0;6.9659,3.4656,0;7.3283,4.8326,0;7.8306,3.9679,0;8.5141,3.7867,0;9.3788,4.289,0;7.5095,5.5161,0;8.3742,6.0184,0;8.8765,5.1537,0;9.0164,2.922,0;9.8811,3.4243,0;7.0072,6.3807,0;7.8719,6.8831,0;2.1648,1.7555,0;9.6999,2.7408,0;7.1884,7.0642,0;
Duplicates	CHEMBL100901_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100901_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100901_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100901_p7.sdf