CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2423 (590)

Formula C₂₀H₃₇N₃O₄

MW 383.53

InChIKey FMYKJLXRRQTBOR-CMJFTGLXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 27

Number_Rings 0

Number_Bonds 63

Rotat_Bonds 16

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.99

logP 3.1147

PSA 104.37

MR 107.459

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -238.43572

PM7_Total_Energy_ev -4698.4821

PM7_Electronic_Energy_ev -43375.14201

PM7_Dipole_Debye 9.07629

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.416

PM7_LUMO_Energy_ev 0.449

PM7_COSMO_Area_square_ang 410.03

PM7_COSMO_Volue_cubic_ang 530.32

PM7_Electron_Affinity_ev -0.449

PM7_Ionization_Energy_ev 9.416

PM7_Energy_Gap_ev 9.865

PM7_Global_Hardness_ev 4.9325

PM7_Global_Softness_ev 0.20273694880892043

PM7_Chemical_Potential_ev -4.4835

PM7_Electronigativity_ev 4.4835

PM7_Back_Donation_Energy_ev -1.233125

PM7_Electrophilicity_ev 2.0376859858084138

OPENEYE_Name (2~{S})-2-acetamido-~{N}-[(1~{S})-1-[[(1~{S})-1-formylpentyl]carbamoyl]-3-methyl-butyl]-4-methyl-pentanamide

SMILES C(=O)C(CCCC)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C

Canonical_SMILES CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C)CC(C)C)CC(C)C)C=O

InChI 1/C20H37N3O4/c1-7-8-9-16(12-24)22-19(26)18(11-14(4)5)23-20(27)17(10-13(2)3)21-15(6)25/h12-14,16-18H,7-11H2,1-6H3,(H,21,25)(H,22,26)(H,23,27)/f/h21-23H

InChI_3D 1S/C20H37N3O4/c1-7-8-9-16(12-24)22-19(26)18(11-14(4)5)23-20(27)17(10-13(2)3)21-15(6)25/h12-14,16-18H,7-11H2,1-6H3,(H,21,25)(H,22,26)(H,23,27)/t16-,17-,18-/m0/s1

AuxInfo 1/1/N:6,9,10,7,8,5,11,12,13,15,14,1,20,19,2,16,18,17,3,4,22,21,23,24,25,26,27/E:(2,3)(4,5)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;;;;;;s6;s11;s12;;;s1s13;s3s14;s4s15;s7s8s14;s9s10s15;s3s16;s2s18;s4s17;d1;d2;d3;d4;s1;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;-5.7321,-1.4641,0;-1.366,.634,0;-3.7321,.268,0;-6.2321,-.5981,0;2.9641,-2.866,0;-.366,2.366,0;-.7321,3.7321,0;-3,-2.4641,0;-1.634,-2.0981,0;2.0981,-2.366,0;1.2321,-1.866,0;.366,-1.366,0;-1.7321,2,0;-3.366,-1.0981,0;-.5,-.866,0;-2.2321,1.134,0;-4.2321,-.5981,0;-1.2321,2.866,0;-2.5,-1.5981,0;-1.366,-.366,0;-4.7321,-1.4641,0;-2.7321,.2679,0;1,0,0;-6.2321,-2.3301,0;-.5,1.134,0;-4.2321,1.134,0;-.25,.433,0;-5.799,-.3481,0;-6.6651,-.8481,0;-6.4821,-.1651,0;2.7141,-3.299,0;3.2141,-2.433,0;3.3971,-3.116,0;-.616,1.933,0;-.116,2.799,0;.067,2.116,0;-.299,3.4821,0;-1.1651,3.9821,0;-.4821,4.1651,0;-3.433,-2.2141,0;-2.567,-2.7141,0;-3.25,-2.8971,0;-1.884,-2.5311,0;-1.384,-1.6651,0;-1.201,-2.3481,0;1.8481,-2.799,0;2.3481,-1.933,0;.9821,-2.299,0;1.4821,-1.433,0;.616,-.933,0;.116,-1.799,0;-1.299,1.75,0;-2.1651,2.25,0;-3.116,-.6651,0;-3.616,-1.5311,0;-.75,-1.299,0;-2.6651,1.384,0;-4.6651,-.3481,0;-1.6651,3.116,0;-2.25,-1.1651,0;-1.799,-.616,0;-4.4821,-1.8971,0;-2.4821,-.1651,0;

Duplicates ChEBI2423

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2423.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2423.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2423.sdf

Formula	C₂₀H₃₇N₃O₄
MW	383.53
InChIKey	FMYKJLXRRQTBOR-CMJFTGLXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	27
Number_Rings	0
Number_Bonds	63
Rotat_Bonds	16
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.99
logP	3.1147
PSA	104.37
MR	107.459
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-238.43572
PM7_Total_Energy_ev	-4698.4821
PM7_Electronic_Energy_ev	-43375.14201
PM7_Dipole_Debye	9.07629
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.416
PM7_LUMO_Energy_ev	0.449
PM7_COSMO_Area_square_ang	410.03
PM7_COSMO_Volue_cubic_ang	530.32
PM7_Electron_Affinity_ev	-0.449
PM7_Ionization_Energy_ev	9.416
PM7_Energy_Gap_ev	9.865
PM7_Global_Hardness_ev	4.9325
PM7_Global_Softness_ev	0.20273694880892043
PM7_Chemical_Potential_ev	-4.4835
PM7_Electronigativity_ev	4.4835
PM7_Back_Donation_Energy_ev	-1.233125
PM7_Electrophilicity_ev	2.0376859858084138
OPENEYE_Name	(2~{S})-2-acetamido-~{N}-[(1~{S})-1-[[(1~{S})-1-formylpentyl]carbamoyl]-3-methyl-butyl]-4-methyl-pentanamide
SMILES	C(=O)C(CCCC)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C
Canonical_SMILES	CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C)CC(C)C)CC(C)C)C=O
InChI	1/C20H37N3O4/c1-7-8-9-16(12-24)22-19(26)18(11-14(4)5)23-20(27)17(10-13(2)3)21-15(6)25/h12-14,16-18H,7-11H2,1-6H3,(H,21,25)(H,22,26)(H,23,27)/f/h21-23H
InChI_3D	1S/C20H37N3O4/c1-7-8-9-16(12-24)22-19(26)18(11-14(4)5)23-20(27)17(10-13(2)3)21-15(6)25/h12-14,16-18H,7-11H2,1-6H3,(H,21,25)(H,22,26)(H,23,27)/t16-,17-,18-/m0/s1
AuxInfo	1/1/N:6,9,10,7,8,5,11,12,13,15,14,1,20,19,2,16,18,17,3,4,22,21,23,24,25,26,27/E:(2,3)(4,5)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;;;;;;s6;s11;s12;;;s1s13;s3s14;s4s15;s7s8s14;s9s10s15;s3s16;s2s18;s4s17;d1;d2;d3;d4;s1;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;-5.7321,-1.4641,0;-1.366,.634,0;-3.7321,.268,0;-6.2321,-.5981,0;2.9641,-2.866,0;-.366,2.366,0;-.7321,3.7321,0;-3,-2.4641,0;-1.634,-2.0981,0;2.0981,-2.366,0;1.2321,-1.866,0;.366,-1.366,0;-1.7321,2,0;-3.366,-1.0981,0;-.5,-.866,0;-2.2321,1.134,0;-4.2321,-.5981,0;-1.2321,2.866,0;-2.5,-1.5981,0;-1.366,-.366,0;-4.7321,-1.4641,0;-2.7321,.2679,0;1,0,0;-6.2321,-2.3301,0;-.5,1.134,0;-4.2321,1.134,0;-.25,.433,0;-5.799,-.3481,0;-6.6651,-.8481,0;-6.4821,-.1651,0;2.7141,-3.299,0;3.2141,-2.433,0;3.3971,-3.116,0;-.616,1.933,0;-.116,2.799,0;.067,2.116,0;-.299,3.4821,0;-1.1651,3.9821,0;-.4821,4.1651,0;-3.433,-2.2141,0;-2.567,-2.7141,0;-3.25,-2.8971,0;-1.884,-2.5311,0;-1.384,-1.6651,0;-1.201,-2.3481,0;1.8481,-2.799,0;2.3481,-1.933,0;.9821,-2.299,0;1.4821,-1.433,0;.616,-.933,0;.116,-1.799,0;-1.299,1.75,0;-2.1651,2.25,0;-3.116,-.6651,0;-3.616,-1.5311,0;-.75,-1.299,0;-2.6651,1.384,0;-4.6651,-.3481,0;-1.6651,3.116,0;-2.25,-1.1651,0;-1.799,-.616,0;-4.4821,-1.8971,0;-2.4821,-.1651,0;
Duplicates	ChEBI2423
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2423.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2423.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2423.sdf