CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185584 (100199)

Formula C₃₉H₃₆N₄O₇

MW 672.74

InChIKey ZPNFTINOYMQICL-IHBONYPBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 86

Number_Heavy_Atoms 50

Number_Rings 6

Number_Bonds 91

Rotat_Bonds 18

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 11

HB_Donor 8

HB_Acceptor 6

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 4.11

logP 6.6732

PSA 179.93

MR 194.177

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -145.53555

PM7_Total_Energy_ev -8086.44355

PM7_Electronic_Energy_ev -92270.24174

PM7_Dipole_Debye 5.49868

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.924

PM7_LUMO_Energy_ev -0.749

PM7_COSMO_Area_square_ang 583.06

PM7_COSMO_Volue_cubic_ang 795.03

PM7_Electron_Affinity_ev 0.749

PM7_Ionization_Energy_ev 7.924

PM7_Energy_Gap_ev 7.175

PM7_Global_Hardness_ev 3.5875

PM7_Global_Softness_ev 0.2787456445993031

PM7_Chemical_Potential_ev -4.3365

PM7_Electronigativity_ev 4.3365

PM7_Back_Donation_Energy_ev -0.896875

PM7_Electrophilicity_ev 2.620938292682927

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-hydroxyphenyl)prop-2-enamide

SMILES c1cc(ccc1C=CC(=O)NCCc2c[nH]c3c2c(c(cc3)O)c4c5c(c[nH]c5ccc4O)CCNC(=O)C=Cc6ccc(c(c6)OC)O)O

Canonical_SMILES COc1cc(/C=C/C(=O)NCCc2c[nH]c3c2c(c(cc3)O)c2c(O)ccc3c2c(CCNC(=O)/C=C/c2ccc(cc2)O)c[nH]3)ccc1O

InChI 1/C39H36N4O7/c1-50-33-20-24(4-11-30(33)45)6-15-35(49)41-19-17-26-22-43-29-10-13-32(47)39(37(26)29)38-31(46)12-9-28-36(38)25(21-42-28)16-18-40-34(48)14-5-23-2-7-27(44)8-3-23/h2-15,20-22,42-47H,16-19H2,1H3,(H,40,48)(H,41,49)/f/h40-41H

InChI_3D 1S/C39H36N4O7/c1-50-33-20-24(4-11-30(33)45)6-15-35(49)41-19-17-26-22-43-29-10-13-32(47)39(37(26)29)38-31(46)12-9-28-36(38)25(21-42-28)16-18-40-34(48)14-5-23-2-7-27(44)8-3-23/h2-15,20-22,42-47H,16-19H2,1H3,(H,40,48)(H,41,49)/b14-5+,15-6+

AuxInfo 1/1/N:35,1,2,3,29,30,6,7,4,5,8,9,10,31,32,36,37,38,39,11,12,13,18,19,20,21,24,22,23,27,25,26,28,33,34,14,15,16,17,42,43,40,41,46,49,47,48,44,45,50/E:(2,3)(7,8)/F:m/E:m/rA:86nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;s2;d3;d4;d5;;;;;;s14;s15s16;s1d2;s3d11;d12s14;d13s15;s4d14;s5d15;s6d7;s9d16;s10d17;s8;s11d27;s18;s19;w29;w30;s31;s32;;s20;s21;s36;s37;s12s22;s13s23;s33s38;s34s39;d33;d34;s24;s25;s26;s27;s28s35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s29;s30;s31;s32;s35;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s41;s42;s43;s46;s47;s48;s49;/rC:7.4054,-6.4022,0;5.7553,-6.9383,0;-5.669,4.4109,0;.868,1.5138,0;.8675,-3.5094,0;7.716,-7.3582,0;6.0659,-7.8943,0;-5.9822,5.3606,0;0,1.0058,0;1.7355,-3.0014,0;-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;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;;1.7355,-1.9956,0;-5.3106,6.1086,0;-4.3259,5.9068,0;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;-3.9682,7.6015,0;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;7.3568,-9.0602,0;-1.5143,-.8772,0;3.2498,-1.1184,0;-5.6237,7.0583,0;-3.6578,6.6509,0;7.7395,-6.0302,0;5.2664,-6.8336,0;-6.0031,4.0388,0;.868,2.0138,0;.8675,-4.0094,0;8.2054,-7.4608,0;5.7302,-8.2649,0;-6.4715,5.4632,0;-.4337,1.2545,0;2.1692,-3.2501,0;-3.5307,4.8447,0;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;-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;7.8458,-9.1642,0;-1.5136,-1.3772,0;3.249,-.6184,0;-6.1133,7.1601,0;

Duplicates ChEBI185584

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185584.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185584.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185584.sdf

Formula	C₃₉H₃₆N₄O₇
MW	672.74
InChIKey	ZPNFTINOYMQICL-IHBONYPBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	86
Number_Heavy_Atoms	50
Number_Rings	6
Number_Bonds	91
Rotat_Bonds	18
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	11
HB_Donor	8
HB_Acceptor	6
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	4.11
logP	6.6732
PSA	179.93
MR	194.177
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-145.53555
PM7_Total_Energy_ev	-8086.44355
PM7_Electronic_Energy_ev	-92270.24174
PM7_Dipole_Debye	5.49868
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.924
PM7_LUMO_Energy_ev	-0.749
PM7_COSMO_Area_square_ang	583.06
PM7_COSMO_Volue_cubic_ang	795.03
PM7_Electron_Affinity_ev	0.749
PM7_Ionization_Energy_ev	7.924
PM7_Energy_Gap_ev	7.175
PM7_Global_Hardness_ev	3.5875
PM7_Global_Softness_ev	0.2787456445993031
PM7_Chemical_Potential_ev	-4.3365
PM7_Electronigativity_ev	4.3365
PM7_Back_Donation_Energy_ev	-0.896875
PM7_Electrophilicity_ev	2.620938292682927
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-hydroxyphenyl)prop-2-enamide
SMILES	c1cc(ccc1C=CC(=O)NCCc2c[nH]c3c2c(c(cc3)O)c4c5c(c[nH]c5ccc4O)CCNC(=O)C=Cc6ccc(c(c6)OC)O)O
Canonical_SMILES	COc1cc(/C=C/C(=O)NCCc2c[nH]c3c2c(c(cc3)O)c2c(O)ccc3c2c(CCNC(=O)/C=C/c2ccc(cc2)O)c[nH]3)ccc1O
InChI	1/C39H36N4O7/c1-50-33-20-24(4-11-30(33)45)6-15-35(49)41-19-17-26-22-43-29-10-13-32(47)39(37(26)29)38-31(46)12-9-28-36(38)25(21-42-28)16-18-40-34(48)14-5-23-2-7-27(44)8-3-23/h2-15,20-22,42-47H,16-19H2,1H3,(H,40,48)(H,41,49)/f/h40-41H
InChI_3D	1S/C39H36N4O7/c1-50-33-20-24(4-11-30(33)45)6-15-35(49)41-19-17-26-22-43-29-10-13-32(47)39(37(26)29)38-31(46)12-9-28-36(38)25(21-42-28)16-18-40-34(48)14-5-23-2-7-27(44)8-3-23/h2-15,20-22,42-47H,16-19H2,1H3,(H,40,48)(H,41,49)/b14-5+,15-6+
AuxInfo	1/1/N:35,1,2,3,29,30,6,7,4,5,8,9,10,31,32,36,37,38,39,11,12,13,18,19,20,21,24,22,23,27,25,26,28,33,34,14,15,16,17,42,43,40,41,46,49,47,48,44,45,50/E:(2,3)(7,8)/F:m/E:m/rA:86nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;s2;d3;d4;d5;;;;;;s14;s15s16;s1d2;s3d11;d12s14;d13s15;s4d14;s5d15;s6d7;s9d16;s10d17;s8;s11d27;s18;s19;w29;w30;s31;s32;;s20;s21;s36;s37;s12s22;s13s23;s33s38;s34s39;d33;d34;s24;s25;s26;s27;s28s35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s29;s30;s31;s32;s35;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s41;s42;s43;s46;s47;s48;s49;/rC:7.4054,-6.4022,0;5.7553,-6.9383,0;-5.669,4.4109,0;.868,1.5138,0;.8675,-3.5094,0;7.716,-7.3582,0;6.0659,-7.8943,0;-5.9822,5.3606,0;0,1.0058,0;1.7355,-3.0014,0;-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;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;;1.7355,-1.9956,0;-5.3106,6.1086,0;-4.3259,5.9068,0;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;-3.9682,7.6015,0;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;7.3568,-9.0602,0;-1.5143,-.8772,0;3.2498,-1.1184,0;-5.6237,7.0583,0;-3.6578,6.6509,0;7.7395,-6.0302,0;5.2664,-6.8336,0;-6.0031,4.0388,0;.868,2.0138,0;.8675,-4.0094,0;8.2054,-7.4608,0;5.7302,-8.2649,0;-6.4715,5.4632,0;-.4337,1.2545,0;2.1692,-3.2501,0;-3.5307,4.8447,0;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;-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;7.8458,-9.1642,0;-1.5136,-1.3772,0;3.249,-.6184,0;-6.1133,7.1601,0;
Duplicates	ChEBI185584
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185584.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185584.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185584.sdf