CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188297_p0 (102646)

Formula C₂₇H₃₅N₃O₆

MW 497.59

InChIKey IGHVUFYLAJSILE-CYSPOYASNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 36

Number_Rings 2

Number_Bonds 72

Rotat_Bonds 19

Unbranched_Chain 10

Chiral_Centers 0

ONatoms 9

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 3.03

logP 4.0066

PSA 129.15

MR 140.05

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -190.7534

PM7_Total_Energy_ev -6118.07715

PM7_Electronic_Energy_ev -61391.17787

PM7_Dipole_Debye 3.44846

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.922

PM7_LUMO_Energy_ev -0.674

PM7_COSMO_Area_square_ang 453.82

PM7_COSMO_Volue_cubic_ang 653.63

PM7_Electron_Affinity_ev 0.674

PM7_Ionization_Energy_ev 8.922

PM7_Energy_Gap_ev 8.248

PM7_Global_Hardness_ev 4.124

PM7_Global_Softness_ev 0.24248302618816683

PM7_Chemical_Potential_ev -4.798

PM7_Electronigativity_ev 4.798

PM7_Back_Donation_Energy_ev -1.031

PM7_Electrophilicity_ev 2.7910771096023277

OPENEYE_Name (~{E})-3-(4-hydroxy-3-methoxy-phenyl)-~{N}-[4-[3-[[(~{Z})-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoyl]amino]propylamino]butyl]prop-2-enamide

SMILES c1cc(c(cc1C=CC(=O)NCCCCNCCCNC(=O)C=Cc2ccc(c(c2)OC)O)OC)O

Canonical_SMILES COc1cc(/C=CC(=O)NCCCNCCCCNC(=O)/C=C/c2ccc(c(c2)OC)O)ccc1O

InChI 1/C27H35N3O6/c1-35-24-18-20(6-10-22(24)31)8-12-26(33)29-16-4-3-14-28-15-5-17-30-27(34)13-9-21-7-11-23(32)25(19-21)36-2/h6-13,18-19,28,31-32H,3-5,14-17H2,1-2H3,(H,29,33)(H,30,34)/f/h29-30H

InChI_3D 1S/C27H35N3O6/c1-35-24-18-20(6-10-22(24)31)8-12-26(33)29-16-4-3-14-28-15-5-17-30-27(34)13-9-21-7-11-23(32)25(19-21)36-2/h6-13,18-19,28,31-32H,3-5,14-17H2,1-2H3,(H,29,33)(H,30,34)/b12-8+,13-9-

AuxInfo 1/1/N:19,20,22,21,23,1,2,13,14,3,4,15,16,25,27,24,26,5,6,7,8,9,10,11,12,17,18,30,28,29,33,34,31,32,35,36/F:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;s7;s8;w13;w14;s15;s16;;;;s21;;s21;s22;s23;s23;s17s24;s18s26;s25s27;d17;d18;s9;s10;s11s19;s12s20;s1;s2;s3;s4;s5;s6;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s33;s34;/rC:;4.3134,-12.5088,0;-.8675,.4975,0;4.3076,-13.5088,0;.8675,1.5027,0;6.0486,-12.5139,0;.8675,.4975,0;5.1795,-12.0088,0;-.8675,1.5027,0;5.1767,-14.0139,0;0,2.0104,0;6.0516,-13.519,0;1.7328,-.0038,0;5.1809,-11.0088,0;1.7313,-1.0038,0;6.0477,-10.51,0;2.5966,-1.505,0;6.0491,-9.51,0;.866,3.5104,0;6.9132,-15.0215,0;4.3258,-3.5075,0;5.1911,-4.0088,0;6.9188,-7.0113,0;3.4605,-3.0063,0;6.0564,-4.51,0;6.9173,-8.0113,0;6.9202,-6.0113,0;2.5952,-2.505,0;6.9159,-9.0113,0;6.9217,-5.0113,0;3.4634,-1.0063,0;5.1838,-9.0088,0;-1.735,2.0001,0;5.1708,-15.0139,0;0,3.0104,0;6.9161,-14.0215,0;0,-.5,0;3.8812,-12.2575,0;-1.3001,.2469,0;3.8735,-13.7569,0;1.3012,1.7514,0;6.4816,-12.2639,0;2.1662,.2456,0;4.7483,-10.7581,0;1.298,-1.2531,0;6.4803,-10.7607,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;6.4132,-15.0201,0;7.4132,-15.023,0;6.9118,-15.5215,0;4.5764,-3.0749,0;4.0752,-3.9402,0;4.9405,-4.4414,0;5.4417,-3.5761,0;7.4188,-7.012,0;6.4188,-7.0106,0;3.7111,-2.5736,0;3.2099,-3.4389,0;5.8058,-4.9427,0;6.307,-4.0774,0;6.4173,-8.0106,0;7.4173,-8.012,0;7.4202,-6.012,0;6.4202,-6.0106,0;2.1618,-2.7544,0;7.3485,-9.2619,0;7.3551,-4.7619,0;-2.1673,1.7489,0;4.7364,-15.2614,0;

Duplicates ChEBI188297_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188297_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188297_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188297_p0.sdf

Formula	C₂₇H₃₅N₃O₆
MW	497.59
InChIKey	IGHVUFYLAJSILE-CYSPOYASNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	36
Number_Rings	2
Number_Bonds	72
Rotat_Bonds	19
Unbranched_Chain	10
Chiral_Centers	0
ONatoms	9
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	3.03
logP	4.0066
PSA	129.15
MR	140.05
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-190.7534
PM7_Total_Energy_ev	-6118.07715
PM7_Electronic_Energy_ev	-61391.17787
PM7_Dipole_Debye	3.44846
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.922
PM7_LUMO_Energy_ev	-0.674
PM7_COSMO_Area_square_ang	453.82
PM7_COSMO_Volue_cubic_ang	653.63
PM7_Electron_Affinity_ev	0.674
PM7_Ionization_Energy_ev	8.922
PM7_Energy_Gap_ev	8.248
PM7_Global_Hardness_ev	4.124
PM7_Global_Softness_ev	0.24248302618816683
PM7_Chemical_Potential_ev	-4.798
PM7_Electronigativity_ev	4.798
PM7_Back_Donation_Energy_ev	-1.031
PM7_Electrophilicity_ev	2.7910771096023277
OPENEYE_Name	(~{E})-3-(4-hydroxy-3-methoxy-phenyl)-~{N}-[4-[3-[[(~{Z})-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoyl]amino]propylamino]butyl]prop-2-enamide
SMILES	c1cc(c(cc1C=CC(=O)NCCCCNCCCNC(=O)C=Cc2ccc(c(c2)OC)O)OC)O
Canonical_SMILES	COc1cc(/C=CC(=O)NCCCNCCCCNC(=O)/C=C/c2ccc(c(c2)OC)O)ccc1O
InChI	1/C27H35N3O6/c1-35-24-18-20(6-10-22(24)31)8-12-26(33)29-16-4-3-14-28-15-5-17-30-27(34)13-9-21-7-11-23(32)25(19-21)36-2/h6-13,18-19,28,31-32H,3-5,14-17H2,1-2H3,(H,29,33)(H,30,34)/f/h29-30H
InChI_3D	1S/C27H35N3O6/c1-35-24-18-20(6-10-22(24)31)8-12-26(33)29-16-4-3-14-28-15-5-17-30-27(34)13-9-21-7-11-23(32)25(19-21)36-2/h6-13,18-19,28,31-32H,3-5,14-17H2,1-2H3,(H,29,33)(H,30,34)/b12-8+,13-9-
AuxInfo	1/1/N:19,20,22,21,23,1,2,13,14,3,4,15,16,25,27,24,26,5,6,7,8,9,10,11,12,17,18,30,28,29,33,34,31,32,35,36/F:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;s7;s8;w13;w14;s15;s16;;;;s21;;s21;s22;s23;s23;s17s24;s18s26;s25s27;d17;d18;s9;s10;s11s19;s12s20;s1;s2;s3;s4;s5;s6;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s33;s34;/rC:;4.3134,-12.5088,0;-.8675,.4975,0;4.3076,-13.5088,0;.8675,1.5027,0;6.0486,-12.5139,0;.8675,.4975,0;5.1795,-12.0088,0;-.8675,1.5027,0;5.1767,-14.0139,0;0,2.0104,0;6.0516,-13.519,0;1.7328,-.0038,0;5.1809,-11.0088,0;1.7313,-1.0038,0;6.0477,-10.51,0;2.5966,-1.505,0;6.0491,-9.51,0;.866,3.5104,0;6.9132,-15.0215,0;4.3258,-3.5075,0;5.1911,-4.0088,0;6.9188,-7.0113,0;3.4605,-3.0063,0;6.0564,-4.51,0;6.9173,-8.0113,0;6.9202,-6.0113,0;2.5952,-2.505,0;6.9159,-9.0113,0;6.9217,-5.0113,0;3.4634,-1.0063,0;5.1838,-9.0088,0;-1.735,2.0001,0;5.1708,-15.0139,0;0,3.0104,0;6.9161,-14.0215,0;0,-.5,0;3.8812,-12.2575,0;-1.3001,.2469,0;3.8735,-13.7569,0;1.3012,1.7514,0;6.4816,-12.2639,0;2.1662,.2456,0;4.7483,-10.7581,0;1.298,-1.2531,0;6.4803,-10.7607,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;6.4132,-15.0201,0;7.4132,-15.023,0;6.9118,-15.5215,0;4.5764,-3.0749,0;4.0752,-3.9402,0;4.9405,-4.4414,0;5.4417,-3.5761,0;7.4188,-7.012,0;6.4188,-7.0106,0;3.7111,-2.5736,0;3.2099,-3.4389,0;5.8058,-4.9427,0;6.307,-4.0774,0;6.4173,-8.0106,0;7.4173,-8.012,0;7.4202,-6.012,0;6.4202,-6.0106,0;2.1618,-2.7544,0;7.3485,-9.2619,0;7.3551,-4.7619,0;-2.1673,1.7489,0;4.7364,-15.2614,0;
Duplicates	ChEBI188297_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188297_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188297_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188297_p0.sdf