CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194125_s0 (107445)

Formula C₂₇H₂₈N₂O₄

MW 444.53

InChIKey VZPAURMDJZOGHU-LKHHGCNMNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.9

logP 4.1001

PSA 84.5

MR 126.348

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -118.98175

PM7_Total_Energy_ev -5248.44265

PM7_Electronic_Energy_ev -49148.1261

PM7_Dipole_Debye 4.77615

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.454

PM7_LUMO_Energy_ev -0.596

PM7_COSMO_Area_square_ang 443.5

PM7_COSMO_Volue_cubic_ang 563.15

PM7_Electron_Affinity_ev 0.596

PM7_Ionization_Energy_ev 9.454

PM7_Energy_Gap_ev 8.858

PM7_Global_Hardness_ev 4.429

PM7_Global_Softness_ev 0.22578460149017837

PM7_Chemical_Potential_ev -5.025

PM7_Electronigativity_ev 5.025

PM7_Back_Donation_Energy_ev -1.10725

PM7_Electrophilicity_ev 2.8506011515014675

OPENEYE_Name [(2~{S})-2-[[(2~{S})-2-benzamido-3-phenyl-propanoyl]amino]-3-phenyl-propyl] acetate

SMILES c1ccc(cc1)C(=O)NC(C(=O)NC(Cc2ccccc2)COC(=O)C)Cc3ccccc3

Canonical_SMILES CC(=O)OC[C@@H](NC(=O)[C@@H](NC(=O)c1ccccc1)Cc1ccccc1)Cc1ccccc1

InChI 1/C27H28N2O4/c1-20(30)33-19-24(17-21-11-5-2-6-12-21)28-27(32)25(18-22-13-7-3-8-14-22)29-26(31)23-15-9-4-10-16-23/h2-16,24-25H,17-19H2,1H3,(H,28,32)(H,29,31)/f/h28-29H

InChI_3D 1S/C27H28N2O4/c1-20(30)33-19-24(17-21-11-5-2-6-12-21)28-27(32)25(18-22-13-7-3-8-14-22)29-26(31)23-15-9-4-10-16-23/h2-16,24-25H,17-19H2,1H3,(H,28,32)(H,29,31)/t24-,25-/m0/s1

AuxInfo 1/1/N:22,3,2,1,8,9,6,7,4,5,14,15,12,13,10,11,24,23,25,21,18,17,16,27,26,19,20,29,28,32,30,31,33/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;s16;;;s21;s17;s18;;s20s23;s24s25;s19s26;s20s27;d19;d20;d21;s21s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;/rC:;-4.8764,4.5104,0;-1,10.7708,0;-.8675,.4975,0;.8675,.4975,0;-4.3789,3.6429,0;-4.3789,5.3779,0;-1.8675,10.2733,0;-.1325,10.2733,0;-.8675,1.5027,0;.8675,1.5027,0;-3.3737,3.6429,0;-3.3737,5.3779,0;-1.8675,9.2681,0;-.1325,9.2681,0;0,2.0104,0;-2.866,4.5104,0;-1,8.7604,0;0,3.0104,0;-.866,5.5104,0;2.5,6.1444,0;3.5,6.1444,0;-1.866,4.5104,0;-1,7.0104,0;1,7.0104,0;-.866,4.5104,0;0,7.0104,0;-.866,3.5104,0;0,6.0104,0;.866,3.5104,0;-1.7321,6.0104,0;2,5.2783,0;2,7.0104,0;0,-.5,0;-5.3764,4.5104,0;-1,11.2708,0;-1.3001,.2469,0;1.3001,.2469,0;-4.6296,3.2103,0;-4.6296,5.8105,0;-2.3002,10.5239,0;.3001,10.5239,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.125,3.2092,0;-3.125,5.8116,0;-2.3012,9.0194,0;.3012,9.0194,0;3.5,5.6444,0;3.5,6.6444,0;4,6.1444,0;-1.866,4.0104,0;-1.866,5.0104,0;-1,6.5104,0;-1.5,7.0104,0;1,6.5104,0;1,7.5104,0;-.366,4.5104,0;0,7.5104,0;-1.299,3.2604,0;.433,5.7604,0;

Duplicates ChEBI194125_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194125_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194125_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194125_s0.sdf

Formula	C₂₇H₂₈N₂O₄
MW	444.53
InChIKey	VZPAURMDJZOGHU-LKHHGCNMNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.9
logP	4.1001
PSA	84.5
MR	126.348
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-118.98175
PM7_Total_Energy_ev	-5248.44265
PM7_Electronic_Energy_ev	-49148.1261
PM7_Dipole_Debye	4.77615
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.454
PM7_LUMO_Energy_ev	-0.596
PM7_COSMO_Area_square_ang	443.5
PM7_COSMO_Volue_cubic_ang	563.15
PM7_Electron_Affinity_ev	0.596
PM7_Ionization_Energy_ev	9.454
PM7_Energy_Gap_ev	8.858
PM7_Global_Hardness_ev	4.429
PM7_Global_Softness_ev	0.22578460149017837
PM7_Chemical_Potential_ev	-5.025
PM7_Electronigativity_ev	5.025
PM7_Back_Donation_Energy_ev	-1.10725
PM7_Electrophilicity_ev	2.8506011515014675
OPENEYE_Name	[(2~{S})-2-[[(2~{S})-2-benzamido-3-phenyl-propanoyl]amino]-3-phenyl-propyl] acetate
SMILES	c1ccc(cc1)C(=O)NC(C(=O)NC(Cc2ccccc2)COC(=O)C)Cc3ccccc3
Canonical_SMILES	CC(=O)OC[C@@H](NC(=O)[C@@H](NC(=O)c1ccccc1)Cc1ccccc1)Cc1ccccc1
InChI	1/C27H28N2O4/c1-20(30)33-19-24(17-21-11-5-2-6-12-21)28-27(32)25(18-22-13-7-3-8-14-22)29-26(31)23-15-9-4-10-16-23/h2-16,24-25H,17-19H2,1H3,(H,28,32)(H,29,31)/f/h28-29H
InChI_3D	1S/C27H28N2O4/c1-20(30)33-19-24(17-21-11-5-2-6-12-21)28-27(32)25(18-22-13-7-3-8-14-22)29-26(31)23-15-9-4-10-16-23/h2-16,24-25H,17-19H2,1H3,(H,28,32)(H,29,31)/t24-,25-/m0/s1
AuxInfo	1/1/N:22,3,2,1,8,9,6,7,4,5,14,15,12,13,10,11,24,23,25,21,18,17,16,27,26,19,20,29,28,32,30,31,33/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;s16;;;s21;s17;s18;;s20s23;s24s25;s19s26;s20s27;d19;d20;d21;s21s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;/rC:;-4.8764,4.5104,0;-1,10.7708,0;-.8675,.4975,0;.8675,.4975,0;-4.3789,3.6429,0;-4.3789,5.3779,0;-1.8675,10.2733,0;-.1325,10.2733,0;-.8675,1.5027,0;.8675,1.5027,0;-3.3737,3.6429,0;-3.3737,5.3779,0;-1.8675,9.2681,0;-.1325,9.2681,0;0,2.0104,0;-2.866,4.5104,0;-1,8.7604,0;0,3.0104,0;-.866,5.5104,0;2.5,6.1444,0;3.5,6.1444,0;-1.866,4.5104,0;-1,7.0104,0;1,7.0104,0;-.866,4.5104,0;0,7.0104,0;-.866,3.5104,0;0,6.0104,0;.866,3.5104,0;-1.7321,6.0104,0;2,5.2783,0;2,7.0104,0;0,-.5,0;-5.3764,4.5104,0;-1,11.2708,0;-1.3001,.2469,0;1.3001,.2469,0;-4.6296,3.2103,0;-4.6296,5.8105,0;-2.3002,10.5239,0;.3001,10.5239,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.125,3.2092,0;-3.125,5.8116,0;-2.3012,9.0194,0;.3012,9.0194,0;3.5,5.6444,0;3.5,6.6444,0;4,6.1444,0;-1.866,4.0104,0;-1.866,5.0104,0;-1,6.5104,0;-1.5,7.0104,0;1,6.5104,0;1,7.5104,0;-.366,4.5104,0;0,7.5104,0;-1.299,3.2604,0;.433,5.7604,0;
Duplicates	ChEBI194125_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194125_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194125_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194125_s0.sdf