CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111417_m2 (12431)

Formula C₂₆H₃₄N₄O₄

MW 466.58

InChIKey WFELVENOXAZADE-QODGKNAKNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 68

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 70

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.33

logP 2.6776

PSA 92.34

MR 131.579

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 203.89217

PM7_Total_Energy_ev -5564.53678

PM7_Electronic_Energy_ev -50767.02227

PM7_Dipole_Debye 8.36907

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -12.841

PM7_LUMO_Energy_ev -5.758

PM7_COSMO_Area_square_ang 495.81

PM7_COSMO_Volue_cubic_ang 575.5

PM7_Electron_Affinity_ev 5.758

PM7_Ionization_Energy_ev 12.841

PM7_Energy_Gap_ev 7.083

PM7_Global_Hardness_ev 3.5415

PM7_Global_Softness_ev 0.2823662289990117

PM7_Chemical_Potential_ev -9.2995

PM7_Electronigativity_ev 9.2995

PM7_Back_Donation_Energy_ev -0.885375

PM7_Electrophilicity_ev 12.209614605393195

OPENEYE_Name [3-[[9,10-dioxo-4-[3-(trimethylammonio)propanoylamino]-1-anthryl]amino]-3-oxo-propyl]-trimethyl-ammonium

SMILES c1ccc2c(c1)C(=O)c3c(c(ccc3NC(=O)CC[N+](C)(C)C)NC(=O)CC[N+](C)(C)C)C2=O

Canonical_SMILES O=C(Nc1ccc(c2c1C(=O)c1c(C2=O)cccc1)NC(=O)CC[N+](C)(C)C)CC[N+](C)(C)C

InChI 1/C26H32N4O4/c1-29(2,3)15-13-21(31)27-19-11-12-20(28-22(32)14-16-30(4,5)6)24-23(19)25(33)17-9-7-8-10-18(17)26(24)34/h7-12H,13-16H2,1-6H3/p+2/fC26H34N4O4/h27-28H/q+2

InChI_3D 1S/C26H32N4O4/c1-29(2,3)15-13-21(31)27-19-11-12-20(28-22(32)14-16-30(4,5)6)24-23(19)25(33)17-9-7-8-10-18(17)26(24)34/h7-12H,13-16H2,1-6H3/p+2

AuxInfo 1/5/N:17,18,19,20,21,22,1,2,3,4,5,6,23,24,25,26,7,8,11,12,15,16,9,10,13,14,27,28,29,30,33,34,31,32/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)/F:m/E:m/CRV:29+1,30+1,31-1,32-1/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3;d4s7;;s9;s5d9;s6d10;s7s9;s8s10;;;;;;;;;s15;s16;s23;s24;s11s15;s12s16;s17s18s19s25;s20s21s22s26;d13;d14;d15;d16;s1;s2;s3;s4;s5;s6;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;/rC:;0,1.0056,0;.8679,-.4978,0;.8679,1.5134,0;5.2158,.0003,0;5.2154,1.0084,0;1.7371,0,0;1.7358,1.0056,0;3.4738,-.0003,0;3.4735,1.0078,0;4.3422,-.5013,0;4.3415,1.5149,0;2.6038,-.4989,0;2.6012,1.5123,0;5.2067,-2.0022,0;5.2049,3.0164,0;5.2026,-6.0022,0;6.2036,-5.0032,0;4.2036,-5.0012,0;5.198,7.0164,0;4.1997,6.0147,0;6.1997,6.0181,0;5.2056,-3.0022,0;5.2032,4.0164,0;5.2046,-4.0022,0;5.2015,5.0164,0;4.3412,-1.5013,0;4.3398,2.5149,0;5.2036,-5.0022,0;5.1997,6.0164,0;2.6028,-1.4989,0;2.5985,2.5123,0;6.0732,-1.5031,0;6.0718,2.5179,0;-.4327,-.2506,0;-.4337,1.2543,0;.8677,-.9978,0;.8679,2.0134,0;5.6486,-.2501,0;5.6486,1.2581,0;4.7026,-6.0017,0;5.7026,-6.0027,0;5.202,-6.5022,0;6.2031,-5.5032,0;6.2041,-4.5032,0;6.7036,-5.0037,0;4.2041,-4.5012,0;4.2031,-5.5012,0;3.7036,-5.0006,0;5.698,7.0173,0;5.1971,7.5164,0;4.698,7.0155,0;4.1989,6.5147,0;3.6997,6.0138,0;4.2006,5.5147,0;6.2006,5.5181,0;6.6997,6.019,0;6.1989,6.5181,0;5.7056,-3.0027,0;4.7056,-3.0017,0;5.7032,4.0173,0;4.7032,4.0155,0;4.7046,-4.0017,0;5.7046,-4.0027,0;5.7015,5.0173,0;4.7015,5.0155,0;3.9079,-1.7509,0;3.9063,2.7641,0;

Duplicates CHEMBL111417_m2;CHEMBL1180018

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111417_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111417_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111417_m2.sdf

Formula	C₂₆H₃₄N₄O₄
MW	466.58
InChIKey	WFELVENOXAZADE-QODGKNAKNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	68
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	70
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.33
logP	2.6776
PSA	92.34
MR	131.579
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	203.89217
PM7_Total_Energy_ev	-5564.53678
PM7_Electronic_Energy_ev	-50767.02227
PM7_Dipole_Debye	8.36907
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-12.841
PM7_LUMO_Energy_ev	-5.758
PM7_COSMO_Area_square_ang	495.81
PM7_COSMO_Volue_cubic_ang	575.5
PM7_Electron_Affinity_ev	5.758
PM7_Ionization_Energy_ev	12.841
PM7_Energy_Gap_ev	7.083
PM7_Global_Hardness_ev	3.5415
PM7_Global_Softness_ev	0.2823662289990117
PM7_Chemical_Potential_ev	-9.2995
PM7_Electronigativity_ev	9.2995
PM7_Back_Donation_Energy_ev	-0.885375
PM7_Electrophilicity_ev	12.209614605393195
OPENEYE_Name	[3-[[9,10-dioxo-4-[3-(trimethylammonio)propanoylamino]-1-anthryl]amino]-3-oxo-propyl]-trimethyl-ammonium
SMILES	c1ccc2c(c1)C(=O)c3c(c(ccc3NC(=O)CC[N+](C)(C)C)NC(=O)CC[N+](C)(C)C)C2=O
Canonical_SMILES	O=C(Nc1ccc(c2c1C(=O)c1c(C2=O)cccc1)NC(=O)CC[N+](C)(C)C)CC[N+](C)(C)C
InChI	1/C26H32N4O4/c1-29(2,3)15-13-21(31)27-19-11-12-20(28-22(32)14-16-30(4,5)6)24-23(19)25(33)17-9-7-8-10-18(17)26(24)34/h7-12H,13-16H2,1-6H3/p+2/fC26H34N4O4/h27-28H/q+2
InChI_3D	1S/C26H32N4O4/c1-29(2,3)15-13-21(31)27-19-11-12-20(28-22(32)14-16-30(4,5)6)24-23(19)25(33)17-9-7-8-10-18(17)26(24)34/h7-12H,13-16H2,1-6H3/p+2
AuxInfo	1/5/N:17,18,19,20,21,22,1,2,3,4,5,6,23,24,25,26,7,8,11,12,15,16,9,10,13,14,27,28,29,30,33,34,31,32/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)/F:m/E:m/CRV:29+1,30+1,31-1,32-1/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3;d4s7;;s9;s5d9;s6d10;s7s9;s8s10;;;;;;;;;s15;s16;s23;s24;s11s15;s12s16;s17s18s19s25;s20s21s22s26;d13;d14;d15;d16;s1;s2;s3;s4;s5;s6;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;/rC:;0,1.0056,0;.8679,-.4978,0;.8679,1.5134,0;5.2158,.0003,0;5.2154,1.0084,0;1.7371,0,0;1.7358,1.0056,0;3.4738,-.0003,0;3.4735,1.0078,0;4.3422,-.5013,0;4.3415,1.5149,0;2.6038,-.4989,0;2.6012,1.5123,0;5.2067,-2.0022,0;5.2049,3.0164,0;5.2026,-6.0022,0;6.2036,-5.0032,0;4.2036,-5.0012,0;5.198,7.0164,0;4.1997,6.0147,0;6.1997,6.0181,0;5.2056,-3.0022,0;5.2032,4.0164,0;5.2046,-4.0022,0;5.2015,5.0164,0;4.3412,-1.5013,0;4.3398,2.5149,0;5.2036,-5.0022,0;5.1997,6.0164,0;2.6028,-1.4989,0;2.5985,2.5123,0;6.0732,-1.5031,0;6.0718,2.5179,0;-.4327,-.2506,0;-.4337,1.2543,0;.8677,-.9978,0;.8679,2.0134,0;5.6486,-.2501,0;5.6486,1.2581,0;4.7026,-6.0017,0;5.7026,-6.0027,0;5.202,-6.5022,0;6.2031,-5.5032,0;6.2041,-4.5032,0;6.7036,-5.0037,0;4.2041,-4.5012,0;4.2031,-5.5012,0;3.7036,-5.0006,0;5.698,7.0173,0;5.1971,7.5164,0;4.698,7.0155,0;4.1989,6.5147,0;3.6997,6.0138,0;4.2006,5.5147,0;6.2006,5.5181,0;6.6997,6.019,0;6.1989,6.5181,0;5.7056,-3.0027,0;4.7056,-3.0017,0;5.7032,4.0173,0;4.7032,4.0155,0;4.7046,-4.0017,0;5.7046,-4.0027,0;5.7015,5.0173,0;4.7015,5.0155,0;3.9079,-1.7509,0;3.9063,2.7641,0;
Duplicates	CHEMBL111417_m2;CHEMBL1180018
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111417_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111417_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111417_m2.sdf