CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104394_p0 (4565)

Formula C₄₀H₃₆N₈O₆

MW 724.77

InChIKey OLJNUUXYMNOVFR-VGCFONLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 90

Number_Heavy_Atoms 54

Number_Rings 7

Number_Bonds 96

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 14

HB_Donor 8

HB_Acceptor 6

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP 2.29

logP 5.0024

PSA 234.16

MR 201.322

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -109.41201

PM7_Total_Energy_ev -8660.05039

PM7_Electronic_Energy_ev -110311.34897

PM7_Dipole_Debye 0.09151

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.256

PM7_LUMO_Energy_ev -1.582

PM7_COSMO_Area_square_ang 544.38

PM7_COSMO_Volue_cubic_ang 850.6

PM7_Electron_Affinity_ev 1.582

PM7_Ionization_Energy_ev 8.256

PM7_Energy_Gap_ev 6.674

PM7_Global_Hardness_ev 3.337

PM7_Global_Softness_ev 0.2996703626011388

PM7_Chemical_Potential_ev -4.919

PM7_Electronigativity_ev 4.919

PM7_Back_Donation_Energy_ev -0.83425

PM7_Electrophilicity_ev 3.6254961042852862

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

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)N)N

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

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)/f/h45-48H

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)/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:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;11.963,-15.3412,0;.8799,-8.7843,0;1.1896,-9.741,0;0,1.0058,0;11.9602,-16.347,0;.868,-.4978,0;11.0964,-14.841,0;1.5523,-8.0434,0;2.1717,-9.9568,0;.868,1.5138,0;11.0908,-16.8526,0;5.8422,-7.1782,0;6.1523,-8.1374,0;3.2858,.5023,0;8.6758,-15.8344,0;1.736,-.0012,0;10.227,-15.3352,0;2.5325,-8.2493,0;2.841,-9.2064,0;4.1847,-7.7141,0;4.4949,-8.6733,0;2.6938,-.3125,0;9.2701,-15.0213,0;1.736,1.0058,0;10.2242,-16.3422,0;4.8566,-6.97,0;5.4769,-8.8884,0;3.2034,-7.5077,0;3.8204,-9.4219,0;5.2168,-5.2758,0;6.7608,-10.051,0;3.6207,-3.1657,0;8.351,-12.1655,0;3.0028,-1.2636,0;8.9637,-14.0693,0;4.9078,-4.3247,0;7.0671,-11.0029,0;3.3117,-2.2146,0;8.6574,-13.1174,0;2.6938,1.3169,0;9.2656,-16.6507,0;2.3607,-2.5236,0;9.6093,-12.8111,0;4.5476,-6.0189,0;5.7832,-9.8403,0;4.5988,-3.3737,0;7.3735,-11.9548,0;2.8945,-6.5566,0;4.1258,-10.3741,0;6.1949,-5.4838,0;7.432,-9.3097,0;2.9515,-3.9088,0;9.0223,-11.4242,0;-.4327,-.2506,0;12.3963,-15.0918,0;.391,-8.6791,0;.8535,-10.1112,0;-.4337,1.2545,0;12.3933,-16.5969,0;.8677,-.9978,0;11.098,-14.341,0;1.3981,-7.5677,0;2.3257,-10.4325,0;.868,2.0138,0;11.0894,-17.3526,0;6.1768,-6.8066,0;6.6413,-8.2416,0;3.7858,.5023,0;8.1758,-15.8331,0;3.4783,-1.1091,0;2.5272,-1.4181,0;8.4878,-14.2225,0;9.4397,-13.9162,0;4.4323,-4.4792,0;5.3834,-4.1703,0;7.5431,-10.8497,0;6.5912,-11.1561,0;3.7873,-2.0602,0;8.1814,-13.2706,0;2.8483,1.7924,0;9.1098,-17.1258,0;2.2567,-3.0127,0;1.9891,-2.189,0;9.7146,-12.3223,0;9.9799,-13.1467,0;4.0586,-5.915,0;5.4476,-10.211,0;4.9334,-3.0021,0;7.0379,-12.3255,0;

Duplicates CHEMBL104394_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104394_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104394_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104394_p0.sdf

Formula	C₄₀H₃₆N₈O₆
MW	724.77
InChIKey	OLJNUUXYMNOVFR-VGCFONLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	90
Number_Heavy_Atoms	54
Number_Rings	7
Number_Bonds	96
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	14
HB_Donor	8
HB_Acceptor	6
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	2.29
logP	5.0024
PSA	234.16
MR	201.322
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-109.41201
PM7_Total_Energy_ev	-8660.05039
PM7_Electronic_Energy_ev	-110311.34897
PM7_Dipole_Debye	0.09151
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.256
PM7_LUMO_Energy_ev	-1.582
PM7_COSMO_Area_square_ang	544.38
PM7_COSMO_Volue_cubic_ang	850.6
PM7_Electron_Affinity_ev	1.582
PM7_Ionization_Energy_ev	8.256
PM7_Energy_Gap_ev	6.674
PM7_Global_Hardness_ev	3.337
PM7_Global_Softness_ev	0.2996703626011388
PM7_Chemical_Potential_ev	-4.919
PM7_Electronigativity_ev	4.919
PM7_Back_Donation_Energy_ev	-0.83425
PM7_Electrophilicity_ev	3.6254961042852862
OPENEYE_Name	(2~{S})-2-amino-~{N}-[2-[[4-[[2-[[(2~{S})-2-amino-3-(1~{H}-indol-3-yl)propanoyl]amino]acetyl]amino]-9,10-dioxo-1-anthryl]amino]-2-oxo-ethyl]-3-(1~{H}-indol-3-yl)propanamide
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)N)N
Canonical_SMILES	O=C(Nc1ccc(c2c1C(=O)c1ccccc1C2=O)NC(=O)CNC(=O)[C@H](Cc1c[nH]c2c1cccc2)N)CNC(=O)[C@H](Cc1c[nH]c2c1cccc2)N
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)/f/h45-48H
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)/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:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;11.963,-15.3412,0;.8799,-8.7843,0;1.1896,-9.741,0;0,1.0058,0;11.9602,-16.347,0;.868,-.4978,0;11.0964,-14.841,0;1.5523,-8.0434,0;2.1717,-9.9568,0;.868,1.5138,0;11.0908,-16.8526,0;5.8422,-7.1782,0;6.1523,-8.1374,0;3.2858,.5023,0;8.6758,-15.8344,0;1.736,-.0012,0;10.227,-15.3352,0;2.5325,-8.2493,0;2.841,-9.2064,0;4.1847,-7.7141,0;4.4949,-8.6733,0;2.6938,-.3125,0;9.2701,-15.0213,0;1.736,1.0058,0;10.2242,-16.3422,0;4.8566,-6.97,0;5.4769,-8.8884,0;3.2034,-7.5077,0;3.8204,-9.4219,0;5.2168,-5.2758,0;6.7608,-10.051,0;3.6207,-3.1657,0;8.351,-12.1655,0;3.0028,-1.2636,0;8.9637,-14.0693,0;4.9078,-4.3247,0;7.0671,-11.0029,0;3.3117,-2.2146,0;8.6574,-13.1174,0;2.6938,1.3169,0;9.2656,-16.6507,0;2.3607,-2.5236,0;9.6093,-12.8111,0;4.5476,-6.0189,0;5.7832,-9.8403,0;4.5988,-3.3737,0;7.3735,-11.9548,0;2.8945,-6.5566,0;4.1258,-10.3741,0;6.1949,-5.4838,0;7.432,-9.3097,0;2.9515,-3.9088,0;9.0223,-11.4242,0;-.4327,-.2506,0;12.3963,-15.0918,0;.391,-8.6791,0;.8535,-10.1112,0;-.4337,1.2545,0;12.3933,-16.5969,0;.8677,-.9978,0;11.098,-14.341,0;1.3981,-7.5677,0;2.3257,-10.4325,0;.868,2.0138,0;11.0894,-17.3526,0;6.1768,-6.8066,0;6.6413,-8.2416,0;3.7858,.5023,0;8.1758,-15.8331,0;3.4783,-1.1091,0;2.5272,-1.4181,0;8.4878,-14.2225,0;9.4397,-13.9162,0;4.4323,-4.4792,0;5.3834,-4.1703,0;7.5431,-10.8497,0;6.5912,-11.1561,0;3.7873,-2.0602,0;8.1814,-13.2706,0;2.8483,1.7924,0;9.1098,-17.1258,0;2.2567,-3.0127,0;1.9891,-2.189,0;9.7146,-12.3223,0;9.9799,-13.1467,0;4.0586,-5.915,0;5.4476,-10.211,0;4.9334,-3.0021,0;7.0379,-12.3255,0;
Duplicates	CHEMBL104394_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104394_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104394_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104394_p0.sdf