CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104394_p7 (4566)

Formula C₄₀H₃₈N₈O₆

MW 726.79

InChIKey OLJNUUXYMNOVFR-CQOBGQBENA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 92

Number_Heavy_Atoms 54

Number_Rings 7

Number_Bonds 98

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 14

HB_Donor 8

HB_Acceptor 6

OpenEye_HB_Donors 12

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP 2.29

logP 2.1682

PSA 237.4

MR 203.837

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 204.52832

PM7_Total_Energy_ev -8673.49541

PM7_Electronic_Energy_ev -102077.80828

PM7_Dipole_Debye 15.53508

PM7_Point_Group C2

PM7_HOMO_Energy_ev -12.4

PM7_LUMO_Energy_ev -5.449

PM7_COSMO_Area_square_ang 617.13

PM7_COSMO_Volue_cubic_ang 852.79

PM7_Electron_Affinity_ev 5.449

PM7_Ionization_Energy_ev 12.4

PM7_Energy_Gap_ev 6.951

PM7_Global_Hardness_ev 3.4755

PM7_Global_Softness_ev 0.28772838440512155

PM7_Chemical_Potential_ev -8.9245

PM7_Electronigativity_ev 8.9245

PM7_Back_Donation_Energy_ev -0.868875

PM7_Electrophilicity_ev 11.458308193065745

OPENEYE_Name [(1~{S})-2-[[2-[[4-[[2-[[(2~{S})-2-azaniumyl-3-(1~{H}-indol-3-yl)propanoyl]amino]acetyl]amino]-9,10-dioxo-1-anthryl]amino]-2-oxo-ethyl]amino]-1-(1~{H}-indol-3-ylmethyl)-2-oxo-ethyl]ammonium

SMILES c1ccc2c(c1)c(c[nH]2)CC(C(=O)NCC(=O)Nc3ccc(c4c3C(=O)c5ccccc5C4=O)NC(=O)CNC(=O)C(Cc6c[nH]c7c6cccc7)[NH3+])[NH3+]

Canonical_SMILES O=C(Nc1ccc(c2c1C(=O)c1ccccc1C2=O)NC(=O)CNC(=O)[C@H](Cc1c[nH]c2c1cccc2)[NH3+])CNC(=O)[C@H](Cc1c[nH]c2c1cccc2)[NH3+]

InChI 1/C40H36N8O6/c41-27(15-21-17-43-29-11-5-3-7-23(21)29)39(53)45-19-33(49)47-31-13-14-32(36-35(31)37(51)25-9-1-2-10-26(25)38(36)52)48-34(50)20-46-40(54)28(42)16-22-18-44-30-12-6-4-8-24(22)30/h1-14,17-18,27-28,43-44H,15-16,19-20,41-42H2,(H,45,53)(H,46,54)(H,47,49)(H,48,50)/p+2/fC40H38N8O6/h41-42,45-48H/q+2

InChI_3D 1S/C40H36N8O6/c41-27(15-21-17-43-29-11-5-3-7-23(21)29)39(53)45-19-33(49)47-31-13-14-32(36-35(31)37(51)25-9-1-2-10-26(25)38(36)52)48-34(50)20-46-40(54)28(42)16-22-18-44-30-12-6-4-8-24(22)30/h1-14,17-18,27-28,43-44H,15-16,19-20,41-42H2,(H,45,53)(H,46,54)(H,47,49)(H,48,50)/p+2/t27-,28-/m0/s1

AuxInfo 1/1/N:3,4,1,2,5,6,7,8,9,10,11,12,13,14,35,36,15,16,37,38,23,24,17,18,19,20,39,40,25,26,27,28,31,32,21,22,29,30,33,34,43,44,41,42,47,48,45,46,51,52,49,50,53,54/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)(43,44)(45,46)(47,48)(49,50)(51,52)(53,54)/gE:(1,2)(3,4)/F:m/E:m/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+NNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;d2;s1;s2;s3;s4;s5;s6;;d13;;;d7;d8;d9;d10s19;;s21;d15s17;d16s18;d11s17;d12s18;s13d21;s14d22;s19s21;s20s22;;;;;s23;s24;s31;s32;s33s35;s34s36;s15s25;s16s26;s39;s40;s27s31;s28s32;s33s37;s34s38;d29;d30;d31;d32;d33;d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s35;s35;s36;s36;s37;s37;s38;s38;s39;s40;s41;s42;s43;s43;s44;s44;s45;s46;s47;s48;s43;s44;/rC:;14.1238,-4.6127,0;10.6483,-7.0071,0;11.605,-6.6974,0;0,1.0058,0;14.7127,-5.4281,0;.868,-.4978,0;14.536,-3.701,0;9.9074,-6.3347,0;11.8208,-5.7153,0;.868,1.5138,0;15.7138,-5.3317,0;9.0421,-2.0448,0;10.0014,-1.7347,0;3.2858,.5023,0;17.0817,-3.0962,0;1.736,-.0012,0;15.5305,-3.5954,0;10.1133,-5.3545,0;11.0704,-5.046,0;9.5781,-3.7023,0;10.5373,-3.3921,0;2.6938,-.3125,0;16.1247,-2.7822,0;1.736,1.0058,0;16.12,-4.4117,0;8.834,-3.0304,0;10.7524,-2.4101,0;9.3717,-4.6836,0;11.2859,-4.0666,0;7.1398,-2.6702,0;11.915,-1.1262,0;4.4945,-2.619,0;14.5601,-1.1847,0;3.2345,-1.9769,0;15.8183,-1.8303,0;6.1887,-2.9792,0;12.8669,-.8199,0;3.5435,-2.9279,0;15.512,-.8784,0;2.6938,1.3169,0;17.0786,-4.1032,0;3.8524,-3.879,0;15.2056,.0735,0;7.8829,-3.3394,0;11.7043,-2.1038,0;5.2377,-3.2881,0;13.8188,-.5135,0;8.4206,-4.9924,0;12.2381,-3.7612,0;7.3478,-1.6921,0;11.1737,-.455,0;4.7025,-1.6408,0;14.3494,-2.1623,0;-.4327,-.2506,0;13.6263,-4.6628,0;10.5431,-7.4959,0;11.9752,-7.0335,0;-.4337,1.2545,0;14.5066,-5.8837,0;.8677,-.9978,0;14.2431,-3.2958,0;9.4317,-6.4889,0;12.2965,-5.5613,0;.868,2.0138,0;16.0065,-5.7371,0;8.6706,-1.7102,0;10.1055,-1.2456,0;3.7858,.5023,0;17.487,-2.8035,0;2.759,-2.1314,0;3.71,-1.8224,0;16.2943,-1.6771,0;15.3424,-1.9835,0;6.0342,-2.5036,0;6.3432,-3.4547,0;13.0201,-1.2958,0;12.7137,-.3439,0;3.0679,-3.0824,0;15.988,-.7252,0;2.8483,1.7924,0;17.4823,-4.3982,0;3.3769,-4.0335,0;4.328,-3.7245,0;15.6816,.2267,0;14.7297,-.0796,0;7.7789,-3.8284,0;12.0749,-2.4394,0;5.1337,-3.7772,0;13.9241,-.0247,0;4.0069,-4.3546,0;15.0525,.5495,0;

Duplicates CHEMBL104394_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104394_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104394_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104394_p7.sdf

Formula	C₄₀H₃₈N₈O₆
MW	726.79
InChIKey	OLJNUUXYMNOVFR-CQOBGQBENA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	92
Number_Heavy_Atoms	54
Number_Rings	7
Number_Bonds	98
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	14
HB_Donor	8
HB_Acceptor	6
OpenEye_HB_Donors	12
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	2.29
logP	2.1682
PSA	237.4
MR	203.837
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	204.52832
PM7_Total_Energy_ev	-8673.49541
PM7_Electronic_Energy_ev	-102077.80828
PM7_Dipole_Debye	15.53508
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-12.4
PM7_LUMO_Energy_ev	-5.449
PM7_COSMO_Area_square_ang	617.13
PM7_COSMO_Volue_cubic_ang	852.79
PM7_Electron_Affinity_ev	5.449
PM7_Ionization_Energy_ev	12.4
PM7_Energy_Gap_ev	6.951
PM7_Global_Hardness_ev	3.4755
PM7_Global_Softness_ev	0.28772838440512155
PM7_Chemical_Potential_ev	-8.9245
PM7_Electronigativity_ev	8.9245
PM7_Back_Donation_Energy_ev	-0.868875
PM7_Electrophilicity_ev	11.458308193065745
OPENEYE_Name	[(1~{S})-2-[[2-[[4-[[2-[[(2~{S})-2-azaniumyl-3-(1~{H}-indol-3-yl)propanoyl]amino]acetyl]amino]-9,10-dioxo-1-anthryl]amino]-2-oxo-ethyl]amino]-1-(1~{H}-indol-3-ylmethyl)-2-oxo-ethyl]ammonium
SMILES	c1ccc2c(c1)c(c[nH]2)CC(C(=O)NCC(=O)Nc3ccc(c4c3C(=O)c5ccccc5C4=O)NC(=O)CNC(=O)C(Cc6c[nH]c7c6cccc7)[NH3+])[NH3+]
Canonical_SMILES	O=C(Nc1ccc(c2c1C(=O)c1ccccc1C2=O)NC(=O)CNC(=O)[C@H](Cc1c[nH]c2c1cccc2)[NH3+])CNC(=O)[C@H](Cc1c[nH]c2c1cccc2)[NH3+]
InChI	1/C40H36N8O6/c41-27(15-21-17-43-29-11-5-3-7-23(21)29)39(53)45-19-33(49)47-31-13-14-32(36-35(31)37(51)25-9-1-2-10-26(25)38(36)52)48-34(50)20-46-40(54)28(42)16-22-18-44-30-12-6-4-8-24(22)30/h1-14,17-18,27-28,43-44H,15-16,19-20,41-42H2,(H,45,53)(H,46,54)(H,47,49)(H,48,50)/p+2/fC40H38N8O6/h41-42,45-48H/q+2
InChI_3D	1S/C40H36N8O6/c41-27(15-21-17-43-29-11-5-3-7-23(21)29)39(53)45-19-33(49)47-31-13-14-32(36-35(31)37(51)25-9-1-2-10-26(25)38(36)52)48-34(50)20-46-40(54)28(42)16-22-18-44-30-12-6-4-8-24(22)30/h1-14,17-18,27-28,43-44H,15-16,19-20,41-42H2,(H,45,53)(H,46,54)(H,47,49)(H,48,50)/p+2/t27-,28-/m0/s1
AuxInfo	1/1/N:3,4,1,2,5,6,7,8,9,10,11,12,13,14,35,36,15,16,37,38,23,24,17,18,19,20,39,40,25,26,27,28,31,32,21,22,29,30,33,34,43,44,41,42,47,48,45,46,51,52,49,50,53,54/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)(43,44)(45,46)(47,48)(49,50)(51,52)(53,54)/gE:(1,2)(3,4)/F:m/E:m/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+NNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;d2;s1;s2;s3;s4;s5;s6;;d13;;;d7;d8;d9;d10s19;;s21;d15s17;d16s18;d11s17;d12s18;s13d21;s14d22;s19s21;s20s22;;;;;s23;s24;s31;s32;s33s35;s34s36;s15s25;s16s26;s39;s40;s27s31;s28s32;s33s37;s34s38;d29;d30;d31;d32;d33;d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s35;s35;s36;s36;s37;s37;s38;s38;s39;s40;s41;s42;s43;s43;s44;s44;s45;s46;s47;s48;s43;s44;/rC:;14.1238,-4.6127,0;10.6483,-7.0071,0;11.605,-6.6974,0;0,1.0058,0;14.7127,-5.4281,0;.868,-.4978,0;14.536,-3.701,0;9.9074,-6.3347,0;11.8208,-5.7153,0;.868,1.5138,0;15.7138,-5.3317,0;9.0421,-2.0448,0;10.0014,-1.7347,0;3.2858,.5023,0;17.0817,-3.0962,0;1.736,-.0012,0;15.5305,-3.5954,0;10.1133,-5.3545,0;11.0704,-5.046,0;9.5781,-3.7023,0;10.5373,-3.3921,0;2.6938,-.3125,0;16.1247,-2.7822,0;1.736,1.0058,0;16.12,-4.4117,0;8.834,-3.0304,0;10.7524,-2.4101,0;9.3717,-4.6836,0;11.2859,-4.0666,0;7.1398,-2.6702,0;11.915,-1.1262,0;4.4945,-2.619,0;14.5601,-1.1847,0;3.2345,-1.9769,0;15.8183,-1.8303,0;6.1887,-2.9792,0;12.8669,-.8199,0;3.5435,-2.9279,0;15.512,-.8784,0;2.6938,1.3169,0;17.0786,-4.1032,0;3.8524,-3.879,0;15.2056,.0735,0;7.8829,-3.3394,0;11.7043,-2.1038,0;5.2377,-3.2881,0;13.8188,-.5135,0;8.4206,-4.9924,0;12.2381,-3.7612,0;7.3478,-1.6921,0;11.1737,-.455,0;4.7025,-1.6408,0;14.3494,-2.1623,0;-.4327,-.2506,0;13.6263,-4.6628,0;10.5431,-7.4959,0;11.9752,-7.0335,0;-.4337,1.2545,0;14.5066,-5.8837,0;.8677,-.9978,0;14.2431,-3.2958,0;9.4317,-6.4889,0;12.2965,-5.5613,0;.868,2.0138,0;16.0065,-5.7371,0;8.6706,-1.7102,0;10.1055,-1.2456,0;3.7858,.5023,0;17.487,-2.8035,0;2.759,-2.1314,0;3.71,-1.8224,0;16.2943,-1.6771,0;15.3424,-1.9835,0;6.0342,-2.5036,0;6.3432,-3.4547,0;13.0201,-1.2958,0;12.7137,-.3439,0;3.0679,-3.0824,0;15.988,-.7252,0;2.8483,1.7924,0;17.4823,-4.3982,0;3.3769,-4.0335,0;4.328,-3.7245,0;15.6816,.2267,0;14.7297,-.0796,0;7.7789,-3.8284,0;12.0749,-2.4394,0;5.1337,-3.7772,0;13.9241,-.0247,0;4.0069,-4.3546,0;15.0525,.5495,0;
Duplicates	CHEMBL104394_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104394_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104394_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104394_p7.sdf