CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192316 (105950)

Formula C₃₈H₃₄N₄O₆

MW 642.71

InChIKey OIUNULHHOJRJBI-SQBIMTKRNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 48

Number_Rings 6

Number_Bonds 87

Rotat_Bonds 17

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 10

HB_Donor 8

HB_Acceptor 6

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 4.03

logP 6.6646

PSA 170.7

MR 187.685

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -110.22356

PM7_Total_Energy_ev -7641.74606

PM7_Electronic_Energy_ev -84872.01052

PM7_Dipole_Debye 4.69273

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.9

PM7_LUMO_Energy_ev -0.674

PM7_COSMO_Area_square_ang 571.65

PM7_COSMO_Volue_cubic_ang 771.5

PM7_Electron_Affinity_ev 0.674

PM7_Ionization_Energy_ev 7.9

PM7_Energy_Gap_ev 7.226

PM7_Global_Hardness_ev 3.613

PM7_Global_Softness_ev 0.2767783005812344

PM7_Chemical_Potential_ev -4.287

PM7_Electronigativity_ev 4.287

PM7_Back_Donation_Energy_ev -0.90325

PM7_Electrophilicity_ev 2.5433668696374205

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

SMILES c1cc(ccc1C=CC(=O)NCCc2c[nH]c3c2c(c(cc3)O)c4c5c(c[nH]c5ccc4O)CCNC(=O)C=Cc6ccc(cc6)O)O

Canonical_SMILES O=C(/C=C/c1ccc(cc1)O)NCCc1c[nH]c2c1c(c(cc2)O)c1c(O)ccc2c1c(CCNC(=O)/C=C/c1ccc(cc1)O)c[nH]2

InChI 1/C38H34N4O6/c43-27-7-1-23(2-8-27)5-15-33(47)39-19-17-25-21-41-29-11-13-31(45)37(35(25)29)38-32(46)14-12-30-36(38)26(22-42-30)18-20-40-34(48)16-6-24-3-9-28(44)10-4-24/h1-16,21-22,41-46H,17-20H2,(H,39,47)(H,40,48)/f/h39-40H

InChI_3D 1S/C38H34N4O6/c43-27-7-1-23(2-8-27)5-15-33(47)39-19-17-25-21-41-29-11-13-31(45)37(35(25)29)38-32(46)14-12-30-36(38)26(22-42-30)18-20-40-34(48)16-6-24-3-9-28(44)10-4-24/h1-16,21-22,41-46H,17-20H2,(H,39,47)(H,40,48)/b15-5+,16-6+

AuxInfo 1/1/N:1,2,3,4,29,30,7,8,9,10,5,6,11,12,31,32,35,36,37,38,13,14,19,20,21,22,25,26,23,24,27,28,33,34,15,16,17,18,41,42,39,40,45,46,47,48,43,44/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)/gE:(1,2)/F:m/E:m/rA:82nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1;s2;d3;s4;d5;d6;;;;;s15;s16s17;s1d2;s3d4;d13s15;d14s16;s5d15;s6d16;s7d8;s9d10;s11d17;s12d18;s19;s20;w29;w30;s31;s32;s21;s22;s35;s36;s13s23;s14s24;s33s37;s34s38;d33;d34;s25;s26;s27;s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s29;s30;s31;s32;s35;s35;s36;s36;s37;s37;s38;s38;s39;s40;s41;s42;s45;s46;s47;s48;/rC:7.4054,-6.4022,0;5.7553,-6.9383,0;-5.6699,4.4066,0;-4.0198,4.9427,0;.868,1.5138,0;.8675,-3.5094,0;7.716,-7.3582,0;6.0659,-7.8943,0;-5.9805,5.3626,0;-4.3304,5.8987,0;0,1.0058,0;1.7355,-3.0014,0;3.2858,.5023,0;-1.5503,-2.4979,0;1.736,-.0012,0;-.0005,-1.9944,0;.868,-.4978,0;.8675,-1.4978,0;6.4267,-6.1971,0;-4.6912,4.2015,0;2.6938,-.3125,0;-.9583,-1.6831,0;1.736,1.0058,0;-.0005,-3.0014,0;7.0478,-8.1091,0;-5.3123,6.1135,0;;1.7355,-1.9956,0;6.1177,-5.246,0;-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;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;7.3568,-9.0602,0;-5.6213,7.0646,0;-1.5143,-.8772,0;3.2498,-1.1184,0;7.7395,-6.0302,0;5.2664,-6.8336,0;-6.004,4.0346,0;-3.5309,4.838,0;.868,2.0138,0;.8675,-4.0094,0;8.2054,-7.4608,0;5.7302,-8.2649,0;-6.4699,5.4652,0;-3.9947,6.2693,0;-.4337,1.2545,0;2.1692,-3.2501,0;3.7858,.5023,0;-2.0503,-2.4979,0;6.4523,-4.8745,0;-4.7168,2.8789,0;4.805,-5.4096,0;-3.0695,3.414,0;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;7.8458,-9.1642,0;-6.1104,7.1686,0;-1.5136,-1.3772,0;3.249,-.6184,0;

Duplicates ChEBI192316

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192316.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192316.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192316.sdf

Formula	C₃₈H₃₄N₄O₆
MW	642.71
InChIKey	OIUNULHHOJRJBI-SQBIMTKRNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	48
Number_Rings	6
Number_Bonds	87
Rotat_Bonds	17
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	10
HB_Donor	8
HB_Acceptor	6
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	4.03
logP	6.6646
PSA	170.7
MR	187.685
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-110.22356
PM7_Total_Energy_ev	-7641.74606
PM7_Electronic_Energy_ev	-84872.01052
PM7_Dipole_Debye	4.69273
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.9
PM7_LUMO_Energy_ev	-0.674
PM7_COSMO_Area_square_ang	571.65
PM7_COSMO_Volue_cubic_ang	771.5
PM7_Electron_Affinity_ev	0.674
PM7_Ionization_Energy_ev	7.9
PM7_Energy_Gap_ev	7.226
PM7_Global_Hardness_ev	3.613
PM7_Global_Softness_ev	0.2767783005812344
PM7_Chemical_Potential_ev	-4.287
PM7_Electronigativity_ev	4.287
PM7_Back_Donation_Energy_ev	-0.90325
PM7_Electrophilicity_ev	2.5433668696374205
OPENEYE_Name	(~{E})-~{N}-[2-[5-hydroxy-4-[5-hydroxy-3-[2-[[(~{E})-3-(4-hydroxyphenyl)prop-2-enoyl]amino]ethyl]-1~{H}-indol-4-yl]-1~{H}-indol-3-yl]ethyl]-3-(4-hydroxyphenyl)prop-2-enamide
SMILES	c1cc(ccc1C=CC(=O)NCCc2c[nH]c3c2c(c(cc3)O)c4c5c(c[nH]c5ccc4O)CCNC(=O)C=Cc6ccc(cc6)O)O
Canonical_SMILES	O=C(/C=C/c1ccc(cc1)O)NCCc1c[nH]c2c1c(c(cc2)O)c1c(O)ccc2c1c(CCNC(=O)/C=C/c1ccc(cc1)O)c[nH]2
InChI	1/C38H34N4O6/c43-27-7-1-23(2-8-27)5-15-33(47)39-19-17-25-21-41-29-11-13-31(45)37(35(25)29)38-32(46)14-12-30-36(38)26(22-42-30)18-20-40-34(48)16-6-24-3-9-28(44)10-4-24/h1-16,21-22,41-46H,17-20H2,(H,39,47)(H,40,48)/f/h39-40H
InChI_3D	1S/C38H34N4O6/c43-27-7-1-23(2-8-27)5-15-33(47)39-19-17-25-21-41-29-11-13-31(45)37(35(25)29)38-32(46)14-12-30-36(38)26(22-42-30)18-20-40-34(48)16-6-24-3-9-28(44)10-4-24/h1-16,21-22,41-46H,17-20H2,(H,39,47)(H,40,48)/b15-5+,16-6+
AuxInfo	1/1/N:1,2,3,4,29,30,7,8,9,10,5,6,11,12,31,32,35,36,37,38,13,14,19,20,21,22,25,26,23,24,27,28,33,34,15,16,17,18,41,42,39,40,45,46,47,48,43,44/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)/gE:(1,2)/F:m/E:m/rA:82nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1;s2;d3;s4;d5;d6;;;;;s15;s16s17;s1d2;s3d4;d13s15;d14s16;s5d15;s6d16;s7d8;s9d10;s11d17;s12d18;s19;s20;w29;w30;s31;s32;s21;s22;s35;s36;s13s23;s14s24;s33s37;s34s38;d33;d34;s25;s26;s27;s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s29;s30;s31;s32;s35;s35;s36;s36;s37;s37;s38;s38;s39;s40;s41;s42;s45;s46;s47;s48;/rC:7.4054,-6.4022,0;5.7553,-6.9383,0;-5.6699,4.4066,0;-4.0198,4.9427,0;.868,1.5138,0;.8675,-3.5094,0;7.716,-7.3582,0;6.0659,-7.8943,0;-5.9805,5.3626,0;-4.3304,5.8987,0;0,1.0058,0;1.7355,-3.0014,0;3.2858,.5023,0;-1.5503,-2.4979,0;1.736,-.0012,0;-.0005,-1.9944,0;.868,-.4978,0;.8675,-1.4978,0;6.4267,-6.1971,0;-4.6912,4.2015,0;2.6938,-.3125,0;-.9583,-1.6831,0;1.736,1.0058,0;-.0005,-3.0014,0;7.0478,-8.1091,0;-5.3123,6.1135,0;;1.7355,-1.9956,0;6.1177,-5.246,0;-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;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;7.3568,-9.0602,0;-5.6213,7.0646,0;-1.5143,-.8772,0;3.2498,-1.1184,0;7.7395,-6.0302,0;5.2664,-6.8336,0;-6.004,4.0346,0;-3.5309,4.838,0;.868,2.0138,0;.8675,-4.0094,0;8.2054,-7.4608,0;5.7302,-8.2649,0;-6.4699,5.4652,0;-3.9947,6.2693,0;-.4337,1.2545,0;2.1692,-3.2501,0;3.7858,.5023,0;-2.0503,-2.4979,0;6.4523,-4.8745,0;-4.7168,2.8789,0;4.805,-5.4096,0;-3.0695,3.414,0;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;7.8458,-9.1642,0;-6.1104,7.1686,0;-1.5136,-1.3772,0;3.249,-.6184,0;
Duplicates	ChEBI192316
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192316.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192316.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192316.sdf