CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109403_m2 (10099)

Formula C₃₄H₅₀N₄O₄

MW 578.79

InChIKey OMFYXKVLTUXVNS-WKUDPCNYNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 92

Number_Heavy_Atoms 42

Number_Rings 3

Number_Bonds 94

Rotat_Bonds 18

Unbranched_Chain 3

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 2

XLogP3 0

XLogP 5.22

logP 5.7984

PSA 92.34

MR 170.035

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 158.34226

PM7_Total_Energy_ev -6764.54415

PM7_Electronic_Energy_ev -66853.00797

PM7_Dipole_Debye 1.03969

PM7_Point_Group C2

PM7_HOMO_Energy_ev -12.861

PM7_LUMO_Energy_ev -4.866

PM7_COSMO_Area_square_ang 643.35

PM7_COSMO_Volue_cubic_ang 746.44

PM7_Electron_Affinity_ev 4.866

PM7_Ionization_Energy_ev 12.861

PM7_Energy_Gap_ev 7.995

PM7_Global_Hardness_ev 3.9975

PM7_Global_Softness_ev 0.2501563477173233

PM7_Chemical_Potential_ev -8.8635

PM7_Electronigativity_ev 8.8635

PM7_Back_Donation_Energy_ev -0.999375

PM7_Electrophilicity_ev 9.826345497185741

OPENEYE_Name methyl-[3-[[6-[3-[methyl(dipropyl)ammonio]propanoylamino]-9,10-dioxo-2-anthryl]amino]-3-oxo-propyl]-dipropyl-ammonium

SMILES c1cc(cc2c1C(=O)c3cc(ccc3C2=O)NC(=O)CC[N+](C)(CCC)CCC)NC(=O)CC[N+](C)(CCC)CCC

Canonical_SMILES CCC[N+](CCC(=O)Nc1ccc2c(c1)C(=O)c1c(C2=O)cc(cc1)NC(=O)CC[N+](CCC)(CCC)C)(CCC)C

InChI 1/C34H48N4O4/c1-7-17-37(5,18-8-2)21-15-31(39)35-25-11-13-27-29(23-25)33(41)28-14-12-26(24-30(28)34(27)42)36-32(40)16-22-38(6,19-9-3)20-10-4/h11-14,23-24H,7-10,15-22H2,1-6H3/p+2/fC34H50N4O4/h35-36H/q+2

InChI_3D 1S/C34H48N4O4/c1-7-17-37(5,18-8-2)21-15-31(39)35-25-11-13-27-29(23-25)33(41)28-14-12-26(24-30(28)34(27)42)36-32(40)16-22-38(6,19-9-3)20-10-4/h11-14,23-24H,7-10,15-22H2,1-6H3/p+2

AuxInfo 1/5/N:17,18,19,20,21,22,25,26,27,28,3,4,1,2,23,24,31,32,33,34,29,30,5,6,11,12,7,8,9,10,15,16,14,13,35,36,37,38,41,42,40,39/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)(35,36)(37,38)(39,40)(41,42)/F:m/E:m/CRV:37+1,38+1,39-1,40-1/rA:92nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;s5d7;s6d8;s3d5;s4d6;s7s10;s8s9;;;;;;;;;s15;s16;s17;s18;s19;s20;s23;s24;s25;s26;s27;s28;s11s15;s12s16;s21s29s31s32;s22s30s33s34;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;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;/rC:.8679,1.5134,0;4.3422,-.5013,0;0,1.0056,0;5.2158,.0003,0;.8679,-.4978,0;4.3415,1.5149,0;1.7358,1.0056,0;3.4738,-.0003,0;1.7371,0,0;3.4735,1.0078,0;;5.2154,1.0084,0;2.6012,1.5123,0;2.6038,-.4989,0;-.8639,-1.5012,0;6.0824,2.5078,0;.7769,-6.329,0;1.5051,-3.5959,0;11.2805,5.5045,0;7.1831,6.6052,0;-1.5921,-4.2343,0;9.1809,3.1398,0;-1.7292,-2.0025,0;6.9487,3.0073,0;.2757,-5.4637,0;1.0039,-2.7306,0;10.4141,5.0051,0;7.6825,5.7389,0;-1.228,-2.8678,0;7.8151,3.5067,0;-.2255,-4.5984,0;.1386,-3.2319,0;9.5478,4.5056,0;8.182,4.8725,0;-.8653,-.5012,0;6.0817,1.5078,0;-.7267,-3.7331,0;8.6814,4.0062,0;2.5985,2.5123,0;2.6028,-1.4989,0;.0028,-2,0;5.2167,3.0084,0;.8679,2.0134,0;4.3417,-1.0013,0;-.4337,1.2543,0;5.6486,-.2501,0;.8677,-.9978,0;4.3406,2.0149,0;.3443,-6.5796,0;1.2096,-6.0784,0;1.0276,-6.7617,0;1.9378,-3.3453,0;1.0725,-3.8466,0;1.7557,-4.0286,0;11.0307,5.9377,0;11.5302,5.0714,0;11.7136,5.7542,0;6.7499,6.3555,0;7.6163,6.8549,0;6.9334,7.0384,0;-1.3414,-4.667,0;-1.8427,-3.8017,0;-2.0247,-4.4849,0;9.614,3.3896,0;8.7477,2.8901,0;9.4306,2.7067,0;-1.9798,-1.5698,0;-2.1619,-2.2531,0;6.699,3.4405,0;7.1985,2.5741,0;-.1569,-5.7143,0;.7084,-5.2131,0;.7533,-2.298,0;1.4365,-2.48,0;10.6638,4.5719,0;10.1644,5.4382,0;7.2494,5.4892,0;8.1157,5.9886,0;-1.6606,-3.1184,0;-.7953,-2.6172,0;7.5654,3.9399,0;8.0648,3.0736,0;-.6582,-4.849,0;.2071,-4.3478,0;.3892,-3.6645,0;-.112,-2.7992,0;9.7975,4.0725,0;9.298,4.9388,0;8.6151,5.1223,0;7.7488,4.6228,0;-1.2987,-.2518,0;6.5146,1.2576,0;

Duplicates CHEMBL109403_m2;CHEMBL1179997

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109403_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109403_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109403_m2.sdf

Formula	C₃₄H₅₀N₄O₄
MW	578.79
InChIKey	OMFYXKVLTUXVNS-WKUDPCNYNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	92
Number_Heavy_Atoms	42
Number_Rings	3
Number_Bonds	94
Rotat_Bonds	18
Unbranched_Chain	3
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	2
XLogP3	0
XLogP	5.22
logP	5.7984
PSA	92.34
MR	170.035
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	158.34226
PM7_Total_Energy_ev	-6764.54415
PM7_Electronic_Energy_ev	-66853.00797
PM7_Dipole_Debye	1.03969
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-12.861
PM7_LUMO_Energy_ev	-4.866
PM7_COSMO_Area_square_ang	643.35
PM7_COSMO_Volue_cubic_ang	746.44
PM7_Electron_Affinity_ev	4.866
PM7_Ionization_Energy_ev	12.861
PM7_Energy_Gap_ev	7.995
PM7_Global_Hardness_ev	3.9975
PM7_Global_Softness_ev	0.2501563477173233
PM7_Chemical_Potential_ev	-8.8635
PM7_Electronigativity_ev	8.8635
PM7_Back_Donation_Energy_ev	-0.999375
PM7_Electrophilicity_ev	9.826345497185741
OPENEYE_Name	methyl-[3-[[6-[3-[methyl(dipropyl)ammonio]propanoylamino]-9,10-dioxo-2-anthryl]amino]-3-oxo-propyl]-dipropyl-ammonium
SMILES	c1cc(cc2c1C(=O)c3cc(ccc3C2=O)NC(=O)CC[N+](C)(CCC)CCC)NC(=O)CC[N+](C)(CCC)CCC
Canonical_SMILES	CCC[N+](CCC(=O)Nc1ccc2c(c1)C(=O)c1c(C2=O)cc(cc1)NC(=O)CC[N+](CCC)(CCC)C)(CCC)C
InChI	1/C34H48N4O4/c1-7-17-37(5,18-8-2)21-15-31(39)35-25-11-13-27-29(23-25)33(41)28-14-12-26(24-30(28)34(27)42)36-32(40)16-22-38(6,19-9-3)20-10-4/h11-14,23-24H,7-10,15-22H2,1-6H3/p+2/fC34H50N4O4/h35-36H/q+2
InChI_3D	1S/C34H48N4O4/c1-7-17-37(5,18-8-2)21-15-31(39)35-25-11-13-27-29(23-25)33(41)28-14-12-26(24-30(28)34(27)42)36-32(40)16-22-38(6,19-9-3)20-10-4/h11-14,23-24H,7-10,15-22H2,1-6H3/p+2
AuxInfo	1/5/N:17,18,19,20,21,22,25,26,27,28,3,4,1,2,23,24,31,32,33,34,29,30,5,6,11,12,7,8,9,10,15,16,14,13,35,36,37,38,41,42,40,39/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)(35,36)(37,38)(39,40)(41,42)/F:m/E:m/CRV:37+1,38+1,39-1,40-1/rA:92nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;s5d7;s6d8;s3d5;s4d6;s7s10;s8s9;;;;;;;;;s15;s16;s17;s18;s19;s20;s23;s24;s25;s26;s27;s28;s11s15;s12s16;s21s29s31s32;s22s30s33s34;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;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;/rC:.8679,1.5134,0;4.3422,-.5013,0;0,1.0056,0;5.2158,.0003,0;.8679,-.4978,0;4.3415,1.5149,0;1.7358,1.0056,0;3.4738,-.0003,0;1.7371,0,0;3.4735,1.0078,0;;5.2154,1.0084,0;2.6012,1.5123,0;2.6038,-.4989,0;-.8639,-1.5012,0;6.0824,2.5078,0;.7769,-6.329,0;1.5051,-3.5959,0;11.2805,5.5045,0;7.1831,6.6052,0;-1.5921,-4.2343,0;9.1809,3.1398,0;-1.7292,-2.0025,0;6.9487,3.0073,0;.2757,-5.4637,0;1.0039,-2.7306,0;10.4141,5.0051,0;7.6825,5.7389,0;-1.228,-2.8678,0;7.8151,3.5067,0;-.2255,-4.5984,0;.1386,-3.2319,0;9.5478,4.5056,0;8.182,4.8725,0;-.8653,-.5012,0;6.0817,1.5078,0;-.7267,-3.7331,0;8.6814,4.0062,0;2.5985,2.5123,0;2.6028,-1.4989,0;.0028,-2,0;5.2167,3.0084,0;.8679,2.0134,0;4.3417,-1.0013,0;-.4337,1.2543,0;5.6486,-.2501,0;.8677,-.9978,0;4.3406,2.0149,0;.3443,-6.5796,0;1.2096,-6.0784,0;1.0276,-6.7617,0;1.9378,-3.3453,0;1.0725,-3.8466,0;1.7557,-4.0286,0;11.0307,5.9377,0;11.5302,5.0714,0;11.7136,5.7542,0;6.7499,6.3555,0;7.6163,6.8549,0;6.9334,7.0384,0;-1.3414,-4.667,0;-1.8427,-3.8017,0;-2.0247,-4.4849,0;9.614,3.3896,0;8.7477,2.8901,0;9.4306,2.7067,0;-1.9798,-1.5698,0;-2.1619,-2.2531,0;6.699,3.4405,0;7.1985,2.5741,0;-.1569,-5.7143,0;.7084,-5.2131,0;.7533,-2.298,0;1.4365,-2.48,0;10.6638,4.5719,0;10.1644,5.4382,0;7.2494,5.4892,0;8.1157,5.9886,0;-1.6606,-3.1184,0;-.7953,-2.6172,0;7.5654,3.9399,0;8.0648,3.0736,0;-.6582,-4.849,0;.2071,-4.3478,0;.3892,-3.6645,0;-.112,-2.7992,0;9.7975,4.0725,0;9.298,4.9388,0;8.6151,5.1223,0;7.7488,4.6228,0;-1.2987,-.2518,0;6.5146,1.2576,0;
Duplicates	CHEMBL109403_m2;CHEMBL1179997
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109403_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109403_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109403_m2.sdf