CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186757 (101251)

Formula C₂₁H₂₅NO₅

MW 371.43

InChIKey OZNUPWACHHUIKC-QWOVJGMINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 53

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.64

logP 3.484

PSA 66.02

MR 104.411

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -134.22527

PM7_Total_Energy_ev -4577.7731

PM7_Electronic_Energy_ev -36561.28129

PM7_Dipole_Debye 2.59508

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.46

PM7_LUMO_Energy_ev -0.417

PM7_COSMO_Area_square_ang 394.93

PM7_COSMO_Volue_cubic_ang 468.93

PM7_Electron_Affinity_ev 0.417

PM7_Ionization_Energy_ev 8.46

PM7_Energy_Gap_ev 8.043

PM7_Global_Hardness_ev 4.0215

PM7_Global_Softness_ev 0.24866343404202412

PM7_Chemical_Potential_ev -4.4385

PM7_Electronigativity_ev 4.4385

PM7_Back_Donation_Energy_ev -1.005375

PM7_Electrophilicity_ev 2.4493699179410666

OPENEYE_Name (~{E})-3-(3,4-dimethoxyphenyl)-~{N}-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide

SMILES c1cc(c(cc1C=CC(=O)NCCc2ccc(c(c2)OC)OC)OC)OC

Canonical_SMILES COc1ccc(cc1OC)CCNC(=O)/C=C/c1ccc(c(c1)OC)OC

InChI 1/C21H25NO5/c1-24-17-8-5-15(13-19(17)26-3)7-10-21(23)22-12-11-16-6-9-18(25-2)20(14-16)27-4/h5-10,13-14H,11-12H2,1-4H3,(H,22,23)/f/h22H

InChI_3D 1S/C21H25NO5/c1-24-17-8-5-15(13-19(17)26-3)7-10-21(23)22-12-11-16-6-9-18(25-2)20(14-16)27-4/h5-10,13-14H,11-12H2,1-4H3,(H,22,23)/b10-7+

AuxInfo 1/1/N:16,17,18,19,1,2,13,3,4,14,20,21,5,6,7,8,9,10,11,12,15,22,23,24,25,26,27/F:m/rA:52nCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;s7;w13;s14;;;;;s8;s20;s15s21;d15;s9s16;s10s17;s11s18;s12s19;s1;s2;s3;s4;s5;s6;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;/rC:;5.202,3.9925,0;-.8675,.4975,0;5.2078,4.9925,0;.8675,1.5027,0;3.4669,3.9976,0;.8675,.4975,0;4.3359,3.4925,0;-.8675,1.5027,0;4.3387,5.4976,0;0,2.0104,0;3.4639,5.0027,0;1.7328,-.0038,0;2.5995,.495,0;3.4648,-.0063,0;-2.3886,3.3732,0;5.2135,6.9925,0;.866,3.5104,0;2.6022,6.5052,0;4.3345,2.4925,0;4.333,1.4925,0;4.3316,.4925,0;3.4634,-1.0063,0;-2.3856,2.3732,0;4.3446,6.4976,0;0,3.0104,0;2.5993,5.5052,0;0,-.5,0;5.6343,3.7412,0;-1.3001,.2469,0;5.6419,5.2406,0;1.3012,1.7514,0;3.0339,3.7476,0;1.7321,-.5038,0;2.6003,.995,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;5.461,6.5581,0;4.9661,7.427,0;5.648,7.24,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;3.1022,6.5038,0;2.1022,6.5067,0;2.6036,7.0052,0;3.8345,2.4932,0;4.8345,2.4917,0;3.833,1.4932,0;4.833,1.4917,0;4.7642,.2418,0;

Duplicates ChEBI186757

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186757.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186757.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186757.sdf

Formula	C₂₁H₂₅NO₅
MW	371.43
InChIKey	OZNUPWACHHUIKC-QWOVJGMINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	53
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.64
logP	3.484
PSA	66.02
MR	104.411
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-134.22527
PM7_Total_Energy_ev	-4577.7731
PM7_Electronic_Energy_ev	-36561.28129
PM7_Dipole_Debye	2.59508
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.46
PM7_LUMO_Energy_ev	-0.417
PM7_COSMO_Area_square_ang	394.93
PM7_COSMO_Volue_cubic_ang	468.93
PM7_Electron_Affinity_ev	0.417
PM7_Ionization_Energy_ev	8.46
PM7_Energy_Gap_ev	8.043
PM7_Global_Hardness_ev	4.0215
PM7_Global_Softness_ev	0.24866343404202412
PM7_Chemical_Potential_ev	-4.4385
PM7_Electronigativity_ev	4.4385
PM7_Back_Donation_Energy_ev	-1.005375
PM7_Electrophilicity_ev	2.4493699179410666
OPENEYE_Name	(~{E})-3-(3,4-dimethoxyphenyl)-~{N}-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
SMILES	c1cc(c(cc1C=CC(=O)NCCc2ccc(c(c2)OC)OC)OC)OC
Canonical_SMILES	COc1ccc(cc1OC)CCNC(=O)/C=C/c1ccc(c(c1)OC)OC
InChI	1/C21H25NO5/c1-24-17-8-5-15(13-19(17)26-3)7-10-21(23)22-12-11-16-6-9-18(25-2)20(14-16)27-4/h5-10,13-14H,11-12H2,1-4H3,(H,22,23)/f/h22H
InChI_3D	1S/C21H25NO5/c1-24-17-8-5-15(13-19(17)26-3)7-10-21(23)22-12-11-16-6-9-18(25-2)20(14-16)27-4/h5-10,13-14H,11-12H2,1-4H3,(H,22,23)/b10-7+
AuxInfo	1/1/N:16,17,18,19,1,2,13,3,4,14,20,21,5,6,7,8,9,10,11,12,15,22,23,24,25,26,27/F:m/rA:52nCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;s7;w13;s14;;;;;s8;s20;s15s21;d15;s9s16;s10s17;s11s18;s12s19;s1;s2;s3;s4;s5;s6;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;/rC:;5.202,3.9925,0;-.8675,.4975,0;5.2078,4.9925,0;.8675,1.5027,0;3.4669,3.9976,0;.8675,.4975,0;4.3359,3.4925,0;-.8675,1.5027,0;4.3387,5.4976,0;0,2.0104,0;3.4639,5.0027,0;1.7328,-.0038,0;2.5995,.495,0;3.4648,-.0063,0;-2.3886,3.3732,0;5.2135,6.9925,0;.866,3.5104,0;2.6022,6.5052,0;4.3345,2.4925,0;4.333,1.4925,0;4.3316,.4925,0;3.4634,-1.0063,0;-2.3856,2.3732,0;4.3446,6.4976,0;0,3.0104,0;2.5993,5.5052,0;0,-.5,0;5.6343,3.7412,0;-1.3001,.2469,0;5.6419,5.2406,0;1.3012,1.7514,0;3.0339,3.7476,0;1.7321,-.5038,0;2.6003,.995,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;5.461,6.5581,0;4.9661,7.427,0;5.648,7.24,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;3.1022,6.5038,0;2.1022,6.5067,0;2.6036,7.0052,0;3.8345,2.4932,0;4.8345,2.4917,0;3.833,1.4932,0;4.833,1.4917,0;4.7642,.2418,0;
Duplicates	ChEBI186757
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186757.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186757.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186757.sdf