CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182186 (97413)

Formula C₂₃H₂₇NO₆

MW 413.47

InChIKey PVPFNLNLTHQHNC-LQFNOIFHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 30

Number_Rings 2

Number_Bonds 58

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.5

logP 3.6866

PSA 83.09

MR 114.605

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -174.27503

PM7_Total_Energy_ev -5145.73125

PM7_Electronic_Energy_ev -44862.0349

PM7_Dipole_Debye 3.68884

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.51

PM7_LUMO_Energy_ev -0.602

PM7_COSMO_Area_square_ang 417.59

PM7_COSMO_Volue_cubic_ang 508.63

PM7_Electron_Affinity_ev 0.602

PM7_Ionization_Energy_ev 8.51

PM7_Energy_Gap_ev 7.908

PM7_Global_Hardness_ev 3.954

PM7_Global_Softness_ev 0.25290844714213456

PM7_Chemical_Potential_ev -4.556

PM7_Electronigativity_ev 4.556

PM7_Back_Donation_Energy_ev -0.9885

PM7_Electrophilicity_ev 2.624827516439049

OPENEYE_Name ~{N}-[2-[2-[(~{E})-3-(2,3-dimethoxyphenyl)prop-2-enoyl]-4,5-dimethoxy-phenyl]ethyl]acetamide

SMILES c1cc(c(c(c1)OC)OC)C=CC(=O)c2cc(c(cc2CCNC(=O)C)OC)OC

Canonical_SMILES COc1cc(C(=O)/C=C/c2cccc(c2OC)OC)c(cc1OC)CCNC(=O)C

InChI 1/C23H27NO6/c1-15(25)24-12-11-17-13-21(28-3)22(29-4)14-18(17)19(26)10-9-16-7-6-8-20(27-2)23(16)30-5/h6-10,13-14H,11-12H2,1-5H3,(H,24,25)/f/h24H

InChI_3D 1S/C23H27NO6/c1-15(25)24-12-11-17-13-21(28-3)22(29-4)14-18(17)19(26)10-9-16-7-6-8-20(27-2)23(16)30-5/h6-10,13-14H,11-12H2,1-5H3,(H,24,25)/b10-9+

AuxInfo 1/1/N:17,18,20,19,21,1,2,3,13,14,22,23,5,4,16,6,8,7,15,9,11,10,12,24,26,25,27,29,28,30/F:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;d5s7;d3;s4;s5d10;d6s9;s6;w13;s7s14;;s16;;;;;s8;s22;s16s23;d15;d16;s9s18;s10s19;s11s20;s12s21;s1;s2;s3;s4;s5;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;/rC:;-.8675,.4975,0;.8675,.4975,0;-4.3257,.4925,0;-6.0667,1.4873,0;-.8675,1.5027,0;-4.3316,1.4925,0;-5.1977,1.9925,0;.8675,1.5027,0;-5.1948,-.0127,0;-6.0697,.4821,0;0,2.0104,0;-1.735,2.0001,0;-2.5995,1.4976,0;-3.467,1.995,0;-6.0689,5.4912,0;-6.0704,6.4911,0;1.7379,3.0001,0;-4.3199,-1.5076,0;-7.8017,.477,0;-.866,3.5104,0;-5.1992,2.9925,0;-5.2007,3.9925,0;-5.2022,4.9925,0;-3.47,2.995,0;-6.9342,4.9899,0;1.735,2.0001,0;-5.1889,-1.0127,0;-6.9342,-.0204,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.8916,.2444,0;-6.4997,1.7373,0;-1.7365,2.5001,0;-2.5981,.9976,0;-6.5704,6.4904,0;-5.5704,6.4919,0;-6.0712,6.9911,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-4.0725,-1.0731,0;-3.8854,-1.755,0;-4.5674,-1.942,0;-7.553,.9108,0;-8.2355,.7258,0;-8.0504,.0433,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;-5.6992,2.9917,0;-4.6992,2.9932,0;-5.7007,3.9917,0;-4.7007,3.9932,0;-4.7695,5.2431,0;

Duplicates ChEBI182186

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182186.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182186.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182186.sdf

Formula	C₂₃H₂₇NO₆
MW	413.47
InChIKey	PVPFNLNLTHQHNC-LQFNOIFHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	30
Number_Rings	2
Number_Bonds	58
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.5
logP	3.6866
PSA	83.09
MR	114.605
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-174.27503
PM7_Total_Energy_ev	-5145.73125
PM7_Electronic_Energy_ev	-44862.0349
PM7_Dipole_Debye	3.68884
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.51
PM7_LUMO_Energy_ev	-0.602
PM7_COSMO_Area_square_ang	417.59
PM7_COSMO_Volue_cubic_ang	508.63
PM7_Electron_Affinity_ev	0.602
PM7_Ionization_Energy_ev	8.51
PM7_Energy_Gap_ev	7.908
PM7_Global_Hardness_ev	3.954
PM7_Global_Softness_ev	0.25290844714213456
PM7_Chemical_Potential_ev	-4.556
PM7_Electronigativity_ev	4.556
PM7_Back_Donation_Energy_ev	-0.9885
PM7_Electrophilicity_ev	2.624827516439049
OPENEYE_Name	~{N}-[2-[2-[(~{E})-3-(2,3-dimethoxyphenyl)prop-2-enoyl]-4,5-dimethoxy-phenyl]ethyl]acetamide
SMILES	c1cc(c(c(c1)OC)OC)C=CC(=O)c2cc(c(cc2CCNC(=O)C)OC)OC
Canonical_SMILES	COc1cc(C(=O)/C=C/c2cccc(c2OC)OC)c(cc1OC)CCNC(=O)C
InChI	1/C23H27NO6/c1-15(25)24-12-11-17-13-21(28-3)22(29-4)14-18(17)19(26)10-9-16-7-6-8-20(27-2)23(16)30-5/h6-10,13-14H,11-12H2,1-5H3,(H,24,25)/f/h24H
InChI_3D	1S/C23H27NO6/c1-15(25)24-12-11-17-13-21(28-3)22(29-4)14-18(17)19(26)10-9-16-7-6-8-20(27-2)23(16)30-5/h6-10,13-14H,11-12H2,1-5H3,(H,24,25)/b10-9+
AuxInfo	1/1/N:17,18,20,19,21,1,2,3,13,14,22,23,5,4,16,6,8,7,15,9,11,10,12,24,26,25,27,29,28,30/F:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;d5s7;d3;s4;s5d10;d6s9;s6;w13;s7s14;;s16;;;;;s8;s22;s16s23;d15;d16;s9s18;s10s19;s11s20;s12s21;s1;s2;s3;s4;s5;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;/rC:;-.8675,.4975,0;.8675,.4975,0;-4.3257,.4925,0;-6.0667,1.4873,0;-.8675,1.5027,0;-4.3316,1.4925,0;-5.1977,1.9925,0;.8675,1.5027,0;-5.1948,-.0127,0;-6.0697,.4821,0;0,2.0104,0;-1.735,2.0001,0;-2.5995,1.4976,0;-3.467,1.995,0;-6.0689,5.4912,0;-6.0704,6.4911,0;1.7379,3.0001,0;-4.3199,-1.5076,0;-7.8017,.477,0;-.866,3.5104,0;-5.1992,2.9925,0;-5.2007,3.9925,0;-5.2022,4.9925,0;-3.47,2.995,0;-6.9342,4.9899,0;1.735,2.0001,0;-5.1889,-1.0127,0;-6.9342,-.0204,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.8916,.2444,0;-6.4997,1.7373,0;-1.7365,2.5001,0;-2.5981,.9976,0;-6.5704,6.4904,0;-5.5704,6.4919,0;-6.0712,6.9911,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-4.0725,-1.0731,0;-3.8854,-1.755,0;-4.5674,-1.942,0;-7.553,.9108,0;-8.2355,.7258,0;-8.0504,.0433,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;-5.6992,2.9917,0;-4.6992,2.9932,0;-5.7007,3.9917,0;-4.7007,3.9932,0;-4.7695,5.2431,0;
Duplicates	ChEBI182186
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182186.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182186.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182186.sdf