CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188401 (2530376)

Formula C₂₃H₂₉NO₆

MW 415.49

InChIKey FEODUCYUVNEKGT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 30

Number_Rings 2

Number_Bonds 60

Rotat_Bonds 12

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.02

logP 4.3161

PSA 77.46

MR 116.888

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -174.87274

PM7_Total_Energy_ev -5172.38832

PM7_Electronic_Energy_ev -45283.39492

PM7_Dipole_Debye 5.45792

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.479

PM7_LUMO_Energy_ev -0.276

PM7_COSMO_Area_square_ang 431.4

PM7_COSMO_Volue_cubic_ang 514.17

PM7_Electron_Affinity_ev 0.276

PM7_Ionization_Energy_ev 8.479

PM7_Energy_Gap_ev 8.203

PM7_Global_Hardness_ev 4.1015

PM7_Global_Softness_ev 0.2438132390588809

PM7_Chemical_Potential_ev -4.3775

PM7_Electronigativity_ev 4.3775

PM7_Back_Donation_Energy_ev -1.025375

PM7_Electrophilicity_ev 2.3360363586492747

OPENEYE_Name (~{E})-~{N}-[(3-hydroxy-4-methoxy-phenyl)methyl]-~{N}-(3,4,5-trimethoxyphenyl)hex-2-enamide

SMILES c1cc(c(cc1CN(c2cc(c(c(c2)OC)OC)OC)C(=O)C=CCCC)O)OC

Canonical_SMILES CCC/C=C/C(=O)N(c1cc(OC)c(c(c1)OC)OC)Cc1ccc(c(c1)O)OC

InChI 1/C23H29NO6/c1-6-7-8-9-22(26)24(15-16-10-11-19(27-2)18(25)12-16)17-13-20(28-3)23(30-5)21(14-17)29-4/h8-14,25H,6-7,15H2,1-5H3

InChI_3D 1S/C23H29NO6/c1-6-7-8-9-22(26)24(15-16-10-11-19(27-2)18(25)12-16)17-13-20(28-3)23(30-5)21(14-17)29-4/h8-14,25H,6-7,15H2,1-5H3/b9-8+

AuxInfo 1/0/N:16,17,18,19,20,23,22,14,13,1,2,3,4,5,21,6,7,9,8,10,11,15,12,24,26,25,27,28,29,30/E:(3,4)(13,14)(20,21)(28,29)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;d4s5;s2;s3d8;s4;d5;d10s11;;w13;s13;;;;;;s6;s14;s16s22;s7s15s21;d15;s9;s8s17;s10s18;s11s19;s12s20;s1;s2;s3;s4;s5;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s26;/rC:;-.8675,.4975,0;.8675,1.5027,0;3.4634,-2.0038,0;1.7284,-2.0013,0;.8675,.4975,0;2.5966,-1.505,0;-.8675,1.5027,0;0,2.0104,0;3.462,-3.009,0;1.727,-3.0065,0;2.5937,-3.5154,0;3.4663,.9937,0;4.333,1.4925,0;3.4648,-.0063,0;4.3374,4.4925,0;-2.3886,3.3732,0;5.194,-3.0064,0;.8544,-4.5026,0;3.4576,-5.0167,0;1.7328,-.0038,0;4.3345,2.4925,0;4.3359,3.4925,0;2.5981,-.505,0;4.3301,-.5075,0;0,3.0104,0;-2.3856,2.3732,0;4.3287,-3.5077,0;.8588,-3.5026,0;2.5923,-4.5154,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;3.8964,-1.7538,0;1.2961,-1.75,0;3.0336,1.2444,0;4.7657,1.2418,0;3.8374,4.4932,0;4.8374,4.4917,0;4.3381,4.9925,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;4.9434,-2.5737,0;5.4447,-3.439,0;5.6267,-2.7557,0;1.3543,-4.5048,0;.3544,-4.5004,0;.8522,-5.0026,0;3.7082,-4.584,0;3.207,-5.4493,0;3.8902,-5.2673,0;1.9834,.4289,0;1.4822,-.4364,0;3.8345,2.4932,0;4.8345,2.4917,0;4.8359,3.4917,0;3.8359,3.4932,0;.433,3.2604,0;

Duplicates CHEMBL5188401

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188401.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188401.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188401.sdf

Formula	C₂₃H₂₉NO₆
MW	415.49
InChIKey	FEODUCYUVNEKGT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	30
Number_Rings	2
Number_Bonds	60
Rotat_Bonds	12
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.02
logP	4.3161
PSA	77.46
MR	116.888
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-174.87274
PM7_Total_Energy_ev	-5172.38832
PM7_Electronic_Energy_ev	-45283.39492
PM7_Dipole_Debye	5.45792
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.479
PM7_LUMO_Energy_ev	-0.276
PM7_COSMO_Area_square_ang	431.4
PM7_COSMO_Volue_cubic_ang	514.17
PM7_Electron_Affinity_ev	0.276
PM7_Ionization_Energy_ev	8.479
PM7_Energy_Gap_ev	8.203
PM7_Global_Hardness_ev	4.1015
PM7_Global_Softness_ev	0.2438132390588809
PM7_Chemical_Potential_ev	-4.3775
PM7_Electronigativity_ev	4.3775
PM7_Back_Donation_Energy_ev	-1.025375
PM7_Electrophilicity_ev	2.3360363586492747
OPENEYE_Name	(~{E})-~{N}-[(3-hydroxy-4-methoxy-phenyl)methyl]-~{N}-(3,4,5-trimethoxyphenyl)hex-2-enamide
SMILES	c1cc(c(cc1CN(c2cc(c(c(c2)OC)OC)OC)C(=O)C=CCCC)O)OC
Canonical_SMILES	CCC/C=C/C(=O)N(c1cc(OC)c(c(c1)OC)OC)Cc1ccc(c(c1)O)OC
InChI	1/C23H29NO6/c1-6-7-8-9-22(26)24(15-16-10-11-19(27-2)18(25)12-16)17-13-20(28-3)23(30-5)21(14-17)29-4/h8-14,25H,6-7,15H2,1-5H3
InChI_3D	1S/C23H29NO6/c1-6-7-8-9-22(26)24(15-16-10-11-19(27-2)18(25)12-16)17-13-20(28-3)23(30-5)21(14-17)29-4/h8-14,25H,6-7,15H2,1-5H3/b9-8+
AuxInfo	1/0/N:16,17,18,19,20,23,22,14,13,1,2,3,4,5,21,6,7,9,8,10,11,15,12,24,26,25,27,28,29,30/E:(3,4)(13,14)(20,21)(28,29)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;d4s5;s2;s3d8;s4;d5;d10s11;;w13;s13;;;;;;s6;s14;s16s22;s7s15s21;d15;s9;s8s17;s10s18;s11s19;s12s20;s1;s2;s3;s4;s5;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s26;/rC:;-.8675,.4975,0;.8675,1.5027,0;3.4634,-2.0038,0;1.7284,-2.0013,0;.8675,.4975,0;2.5966,-1.505,0;-.8675,1.5027,0;0,2.0104,0;3.462,-3.009,0;1.727,-3.0065,0;2.5937,-3.5154,0;3.4663,.9937,0;4.333,1.4925,0;3.4648,-.0063,0;4.3374,4.4925,0;-2.3886,3.3732,0;5.194,-3.0064,0;.8544,-4.5026,0;3.4576,-5.0167,0;1.7328,-.0038,0;4.3345,2.4925,0;4.3359,3.4925,0;2.5981,-.505,0;4.3301,-.5075,0;0,3.0104,0;-2.3856,2.3732,0;4.3287,-3.5077,0;.8588,-3.5026,0;2.5923,-4.5154,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;3.8964,-1.7538,0;1.2961,-1.75,0;3.0336,1.2444,0;4.7657,1.2418,0;3.8374,4.4932,0;4.8374,4.4917,0;4.3381,4.9925,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;4.9434,-2.5737,0;5.4447,-3.439,0;5.6267,-2.7557,0;1.3543,-4.5048,0;.3544,-4.5004,0;.8522,-5.0026,0;3.7082,-4.584,0;3.207,-5.4493,0;3.8902,-5.2673,0;1.9834,.4289,0;1.4822,-.4364,0;3.8345,2.4932,0;4.8345,2.4917,0;4.8359,3.4917,0;3.8359,3.4932,0;.433,3.2604,0;
Duplicates	CHEMBL5188401
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188401.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188401.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188401.sdf