CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184799 (99494)

Formula C₄₀H₃₈N₄O₈

MW 702.76

InChIKey URHRFQQPWDNDQE-HCXDKFGHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 90

Number_Heavy_Atoms 52

Number_Rings 6

Number_Bonds 95

Rotat_Bonds 19

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 12

HB_Donor 8

HB_Acceptor 6

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 4.19

logP 6.6818

PSA 189.16

MR 200.669

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -178.74619

PM7_Total_Energy_ev -8531.10508

PM7_Electronic_Energy_ev -98492.6718

PM7_Dipole_Debye 5.0605

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.935

PM7_LUMO_Energy_ev -0.772

PM7_COSMO_Area_square_ang 611.95

PM7_COSMO_Volue_cubic_ang 834.03

PM7_Electron_Affinity_ev 0.772

PM7_Ionization_Energy_ev 7.935

PM7_Energy_Gap_ev 7.163

PM7_Global_Hardness_ev 3.5815

PM7_Global_Softness_ev 0.27921262041044254

PM7_Chemical_Potential_ev -4.3535

PM7_Electronigativity_ev 4.3535

PM7_Back_Donation_Energy_ev -0.895375

PM7_Electrophilicity_ev 2.6459531271813486

OPENEYE_Name (~{E})-~{N}-[2-[5-hydroxy-4-[5-hydroxy-3-[2-[[(~{E})-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoyl]amino]ethyl]-1~{H}-indol-4-yl]-1~{H}-indol-3-yl]ethyl]-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enamide

SMILES c1cc(c(cc1C=CC(=O)NCCc2c[nH]c3c2c(c(cc3)O)c4c5c(c[nH]c5ccc4O)CCNC(=O)C=Cc6ccc(c(c6)OC)O)OC)O

Canonical_SMILES COc1cc(/C=C/C(=O)NCCc2c[nH]c3c2c(c(cc3)O)c2c(O)ccc3c2c(CCNC(=O)/C=C/c2ccc(c(c2)OC)O)c[nH]3)ccc1O

InChI 1/C40H38N4O8/c1-51-33-19-23(3-9-29(33)45)5-13-35(49)41-17-15-25-21-43-27-7-11-31(47)39(37(25)27)40-32(48)12-8-28-38(40)26(22-44-28)16-18-42-36(50)14-6-24-4-10-30(46)34(20-24)52-2/h3-14,19-22,43-48H,15-18H2,1-2H3,(H,41,49)(H,42,50)/f/h41-42H

InChI_3D 1S/C40H38N4O8/c1-51-33-19-23(3-9-29(33)45)5-13-35(49)41-17-15-25-21-43-27-7-11-31(47)39(37(25)27)40-32(48)12-8-28-38(40)26(22-44-28)16-18-42-36(50)14-6-24-4-10-30(46)34(20-24)52-2/h3-14,19-22,43-48H,15-18H2,1-2H3,(H,41,49)(H,42,50)/b13-5+,14-6+

AuxInfo 1/1/N:35,36,1,2,29,30,3,4,5,6,7,8,31,32,37,38,39,40,9,10,11,12,17,18,19,20,21,22,25,26,23,24,27,28,33,34,13,14,15,16,43,44,41,42,49,50,47,48,45,46,51,52/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)/gE:(1,2)/F:m/E:m/rA:90nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;d3;d4;;;;;;;s13;s14s15;s1d9;s2d10;d11s13;d12s14;s3d13;s4d14;s7d15;s8d16;s5;s6;s9d25;s10d26;s17;s18;w29;w30;s31;s32;;;s19;s20;s37;s38;s11s21;s12s22;s33s39;s34s40;d33;d34;s23;s24;s25;s26;s27s35;s28s36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s29;s30;s31;s32;s35;s35;s35;s36;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s42;s43;s44;s47;s48;s49;s50;/rC:4.1112,-7.4763,0;-5.669,4.4109,0;.868,1.5138,0;.8675,-3.5094,0;4.4161,-8.4288,0;-5.9822,5.3606,0;0,1.0058,0;1.7355,-3.0014,0;5.7623,-6.9427,0;-4.0196,4.9494,0;3.2858,.5023,0;-1.5503,-2.4979,0;1.736,-.0012,0;-.0005,-1.9944,0;.868,-.4978,0;.8675,-1.4978,0;4.7793,-6.7322,0;-4.6912,4.2015,0;2.6938,-.3125,0;-.9583,-1.6831,0;1.736,1.0058,0;-.0005,-3.0014,0;;1.7355,-1.9956,0;5.399,-8.6392,0;-5.3106,6.1086,0;6.0771,-7.8973,0;-4.3259,5.9068,0;4.4704,-5.7812,0;-4.3822,3.2504,0;5.1395,-5.0381,0;-3.4041,3.0425,0;4.8306,-4.087,0;-3.0951,2.0914,0;7.3625,-9.0582,0;-3.9682,7.6015,0;3.2345,-1.9769,0;-1.499,-.0187,0;3.5435,-2.9279,0;-1.808,.9323,0;2.6938,1.3169,0;-.9583,-3.3125,0;3.8524,-3.879,0;-2.117,1.8834,0;5.4997,-3.3439,0;-3.7643,1.3483,0;-1.5143,-.8772,0;3.2498,-1.1184,0;5.7038,-9.5917,0;-5.6237,7.0583,0;7.0549,-8.1067,0;-3.6578,6.6509,0;3.6223,-7.3716,0;-6.0031,4.0388,0;.868,2.0138,0;.8675,-4.0094,0;4.0804,-8.7994,0;-6.4715,5.4632,0;-.4337,1.2545,0;2.1692,-3.2501,0;6.0963,-6.5706,0;-3.5307,4.8447,0;3.7858,.5023,0;-2.0503,-2.4979,0;3.9813,-5.6772,0;-4.7168,2.8789,0;5.6286,-5.142,0;-3.0695,3.414,0;6.8867,-9.212,0;7.8383,-8.9044,0;7.5163,-9.5339,0;-4.4435,7.4463,0;-3.4929,7.7566,0;-4.1234,8.0768,0;3.71,-1.8224,0;2.759,-2.1314,0;-1.9746,-.1732,0;-1.0235,.1358,0;4.019,-2.7735,0;3.0679,-3.0824,0;-2.2835,.7779,0;-1.3325,1.0868,0;2.8483,1.7924,0;-1.1128,-3.788,0;3.5179,-4.2506,0;-1.7824,2.255,0;-1.5136,-1.3772,0;3.249,-.6184,0;5.3676,-9.9617,0;-6.1133,7.1601,0;

Duplicates ChEBI184799

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184799.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184799.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184799.sdf

Formula	C₄₀H₃₈N₄O₈
MW	702.76
InChIKey	URHRFQQPWDNDQE-HCXDKFGHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	90
Number_Heavy_Atoms	52
Number_Rings	6
Number_Bonds	95
Rotat_Bonds	19
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	12
HB_Donor	8
HB_Acceptor	6
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	4.19
logP	6.6818
PSA	189.16
MR	200.669
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-178.74619
PM7_Total_Energy_ev	-8531.10508
PM7_Electronic_Energy_ev	-98492.6718
PM7_Dipole_Debye	5.0605
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.935
PM7_LUMO_Energy_ev	-0.772
PM7_COSMO_Area_square_ang	611.95
PM7_COSMO_Volue_cubic_ang	834.03
PM7_Electron_Affinity_ev	0.772
PM7_Ionization_Energy_ev	7.935
PM7_Energy_Gap_ev	7.163
PM7_Global_Hardness_ev	3.5815
PM7_Global_Softness_ev	0.27921262041044254
PM7_Chemical_Potential_ev	-4.3535
PM7_Electronigativity_ev	4.3535
PM7_Back_Donation_Energy_ev	-0.895375
PM7_Electrophilicity_ev	2.6459531271813486
OPENEYE_Name	(~{E})-~{N}-[2-[5-hydroxy-4-[5-hydroxy-3-[2-[[(~{E})-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoyl]amino]ethyl]-1~{H}-indol-4-yl]-1~{H}-indol-3-yl]ethyl]-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enamide
SMILES	c1cc(c(cc1C=CC(=O)NCCc2c[nH]c3c2c(c(cc3)O)c4c5c(c[nH]c5ccc4O)CCNC(=O)C=Cc6ccc(c(c6)OC)O)OC)O
Canonical_SMILES	COc1cc(/C=C/C(=O)NCCc2c[nH]c3c2c(c(cc3)O)c2c(O)ccc3c2c(CCNC(=O)/C=C/c2ccc(c(c2)OC)O)c[nH]3)ccc1O
InChI	1/C40H38N4O8/c1-51-33-19-23(3-9-29(33)45)5-13-35(49)41-17-15-25-21-43-27-7-11-31(47)39(37(25)27)40-32(48)12-8-28-38(40)26(22-44-28)16-18-42-36(50)14-6-24-4-10-30(46)34(20-24)52-2/h3-14,19-22,43-48H,15-18H2,1-2H3,(H,41,49)(H,42,50)/f/h41-42H
InChI_3D	1S/C40H38N4O8/c1-51-33-19-23(3-9-29(33)45)5-13-35(49)41-17-15-25-21-43-27-7-11-31(47)39(37(25)27)40-32(48)12-8-28-38(40)26(22-44-28)16-18-42-36(50)14-6-24-4-10-30(46)34(20-24)52-2/h3-14,19-22,43-48H,15-18H2,1-2H3,(H,41,49)(H,42,50)/b13-5+,14-6+
AuxInfo	1/1/N:35,36,1,2,29,30,3,4,5,6,7,8,31,32,37,38,39,40,9,10,11,12,17,18,19,20,21,22,25,26,23,24,27,28,33,34,13,14,15,16,43,44,41,42,49,50,47,48,45,46,51,52/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)/gE:(1,2)/F:m/E:m/rA:90nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;d3;d4;;;;;;;s13;s14s15;s1d9;s2d10;d11s13;d12s14;s3d13;s4d14;s7d15;s8d16;s5;s6;s9d25;s10d26;s17;s18;w29;w30;s31;s32;;;s19;s20;s37;s38;s11s21;s12s22;s33s39;s34s40;d33;d34;s23;s24;s25;s26;s27s35;s28s36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s29;s30;s31;s32;s35;s35;s35;s36;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s42;s43;s44;s47;s48;s49;s50;/rC:4.1112,-7.4763,0;-5.669,4.4109,0;.868,1.5138,0;.8675,-3.5094,0;4.4161,-8.4288,0;-5.9822,5.3606,0;0,1.0058,0;1.7355,-3.0014,0;5.7623,-6.9427,0;-4.0196,4.9494,0;3.2858,.5023,0;-1.5503,-2.4979,0;1.736,-.0012,0;-.0005,-1.9944,0;.868,-.4978,0;.8675,-1.4978,0;4.7793,-6.7322,0;-4.6912,4.2015,0;2.6938,-.3125,0;-.9583,-1.6831,0;1.736,1.0058,0;-.0005,-3.0014,0;;1.7355,-1.9956,0;5.399,-8.6392,0;-5.3106,6.1086,0;6.0771,-7.8973,0;-4.3259,5.9068,0;4.4704,-5.7812,0;-4.3822,3.2504,0;5.1395,-5.0381,0;-3.4041,3.0425,0;4.8306,-4.087,0;-3.0951,2.0914,0;7.3625,-9.0582,0;-3.9682,7.6015,0;3.2345,-1.9769,0;-1.499,-.0187,0;3.5435,-2.9279,0;-1.808,.9323,0;2.6938,1.3169,0;-.9583,-3.3125,0;3.8524,-3.879,0;-2.117,1.8834,0;5.4997,-3.3439,0;-3.7643,1.3483,0;-1.5143,-.8772,0;3.2498,-1.1184,0;5.7038,-9.5917,0;-5.6237,7.0583,0;7.0549,-8.1067,0;-3.6578,6.6509,0;3.6223,-7.3716,0;-6.0031,4.0388,0;.868,2.0138,0;.8675,-4.0094,0;4.0804,-8.7994,0;-6.4715,5.4632,0;-.4337,1.2545,0;2.1692,-3.2501,0;6.0963,-6.5706,0;-3.5307,4.8447,0;3.7858,.5023,0;-2.0503,-2.4979,0;3.9813,-5.6772,0;-4.7168,2.8789,0;5.6286,-5.142,0;-3.0695,3.414,0;6.8867,-9.212,0;7.8383,-8.9044,0;7.5163,-9.5339,0;-4.4435,7.4463,0;-3.4929,7.7566,0;-4.1234,8.0768,0;3.71,-1.8224,0;2.759,-2.1314,0;-1.9746,-.1732,0;-1.0235,.1358,0;4.019,-2.7735,0;3.0679,-3.0824,0;-2.2835,.7779,0;-1.3325,1.0868,0;2.8483,1.7924,0;-1.1128,-3.788,0;3.5179,-4.2506,0;-1.7824,2.255,0;-1.5136,-1.3772,0;3.249,-.6184,0;5.3676,-9.9617,0;-6.1133,7.1601,0;
Duplicates	ChEBI184799
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184799.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184799.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184799.sdf