CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189497 (103703)

Formula C₂₀H₂₆N₄O₄

MW 386.45

InChIKey JOJVMLPLVNNOFQ-QWOVJGMINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.01

logP 1.4865

PSA 96.69

MR 108.047

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.31426

PM7_Total_Energy_ev -4733.4425

PM7_Electronic_Energy_ev -39275.31005

PM7_Dipole_Debye 5.45885

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.908

PM7_LUMO_Energy_ev -0.109

PM7_COSMO_Area_square_ang 396.53

PM7_COSMO_Volue_cubic_ang 460.61

PM7_Electron_Affinity_ev 0.109

PM7_Ionization_Energy_ev 8.908

PM7_Energy_Gap_ev 8.799

PM7_Global_Hardness_ev 4.3995

PM7_Global_Softness_ev 0.22729855665416523

PM7_Chemical_Potential_ev -4.5085

PM7_Electronigativity_ev 4.5085

PM7_Back_Donation_Energy_ev -1.099875

PM7_Electrophilicity_ev 2.310100267075804

OPENEYE_Name ~{N}-[4-[(2~{R},3~{R})-3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxo-morpholin-2-yl]phenyl]-2-methyl-propanamide

SMILES c1cc(ccc1C2C(N(C(=O)CO2)Cc3nccn3C)CO)NC(=O)C(C)C

Canonical_SMILES OC[C@@H]1[C@H](OCC(=O)N1Cc1nccn1C)c1ccc(cc1)NC(=O)C(C)C

InChI 1/C20H26N4O4/c1-13(2)20(27)22-15-6-4-14(5-7-15)19-16(11-25)24(18(26)12-28-19)10-17-21-8-9-23(17)3/h4-9,13,16,19,25H,10-12H2,1-3H3,(H,22,27)/f/h22H

InChI_3D 1S/C20H26N4O4/c1-13(2)20(27)22-15-6-4-14(5-7-15)19-16(11-25)24(18(26)12-28-19)10-17-21-8-9-23(17)3/h4-9,13,16,19,25H,10-12H2,1-3H3,(H,22,27)/t16-,19-/m1/s1

AuxInfo 1/1/N:15,16,17,1,2,3,4,5,6,18,19,12,20,7,8,14,9,10,13,11,21,24,22,23,28,25,26,27/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;;;;s10;s7;s13;;;;s9;s14;s11s15s16;s5d9;s6s9s17;s10s14s18;s8s11;d10;d11;s12s13;s19;s1;s2;s3;s4;s5;s6;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s24;s28;/rC:3.326,2.8142,0;1.698,3.414,0;3.6735,3.7574,0;2.0455,4.3572,0;1.3691,-4.0398,0;.3691,-4.0385,0;2.34,2.6473,0;3.035,4.5337,0;.8675,-2.4975,0;;4.3662,5.6418,0;0,1.0052,0;1.735,1.0052,0;1.735,0,0;3.7736,6.9259,0;5.6503,6.2345,0;-.8965,-2.7824,0;.8675,-1.4975,0;3.4587,.3022,0;4.7119,6.5802,0;1.6773,-3.087,0;.0555,-3.0887,0;.8675,-.4975,0;3.3807,5.4721,0;-.8653,-.5013,0;5.006,4.8733,0;.8675,1.5129,0;4.4437,.4749,0;3.6453,2.4295,0;1.2054,3.3284,0;4.1665,3.8409,0;1.7245,4.7406,0;1.663,-4.4443,0;.0759,-4.4435,0;-.4922,.9174,0;-.1729,1.4744,0;2.2272,.9174,0;1.9051,-.4702,0;3.6007,6.4567,0;3.9465,7.3951,0;3.3044,7.0988,0;5.8231,6.7036,0;5.4774,5.7653,0;6.1194,6.0616,0;-1.0496,-3.2584,0;-.7433,-2.3064,0;-1.3725,-2.6292,0;.3675,-1.4975,0;1.3675,-1.4975,0;3.3724,.7947,0;3.5451,-.1903,0;4.8848,7.0494,0;3.0609,5.8564,0;4.6151,.9446,0;

Duplicates ChEBI189497

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189497.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189497.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189497.sdf

Formula	C₂₀H₂₆N₄O₄
MW	386.45
InChIKey	JOJVMLPLVNNOFQ-QWOVJGMINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.01
logP	1.4865
PSA	96.69
MR	108.047
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.31426
PM7_Total_Energy_ev	-4733.4425
PM7_Electronic_Energy_ev	-39275.31005
PM7_Dipole_Debye	5.45885
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.908
PM7_LUMO_Energy_ev	-0.109
PM7_COSMO_Area_square_ang	396.53
PM7_COSMO_Volue_cubic_ang	460.61
PM7_Electron_Affinity_ev	0.109
PM7_Ionization_Energy_ev	8.908
PM7_Energy_Gap_ev	8.799
PM7_Global_Hardness_ev	4.3995
PM7_Global_Softness_ev	0.22729855665416523
PM7_Chemical_Potential_ev	-4.5085
PM7_Electronigativity_ev	4.5085
PM7_Back_Donation_Energy_ev	-1.099875
PM7_Electrophilicity_ev	2.310100267075804
OPENEYE_Name	~{N}-[4-[(2~{R},3~{R})-3-(hydroxymethyl)-4-[(1-methylimidazol-2-yl)methyl]-5-oxo-morpholin-2-yl]phenyl]-2-methyl-propanamide
SMILES	c1cc(ccc1C2C(N(C(=O)CO2)Cc3nccn3C)CO)NC(=O)C(C)C
Canonical_SMILES	OC[C@@H]1[C@H](OCC(=O)N1Cc1nccn1C)c1ccc(cc1)NC(=O)C(C)C
InChI	1/C20H26N4O4/c1-13(2)20(27)22-15-6-4-14(5-7-15)19-16(11-25)24(18(26)12-28-19)10-17-21-8-9-23(17)3/h4-9,13,16,19,25H,10-12H2,1-3H3,(H,22,27)/f/h22H
InChI_3D	1S/C20H26N4O4/c1-13(2)20(27)22-15-6-4-14(5-7-15)19-16(11-25)24(18(26)12-28-19)10-17-21-8-9-23(17)3/h4-9,13,16,19,25H,10-12H2,1-3H3,(H,22,27)/t16-,19-/m1/s1
AuxInfo	1/1/N:15,16,17,1,2,3,4,5,6,18,19,12,20,7,8,14,9,10,13,11,21,24,22,23,28,25,26,27/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;;;;s10;s7;s13;;;;s9;s14;s11s15s16;s5d9;s6s9s17;s10s14s18;s8s11;d10;d11;s12s13;s19;s1;s2;s3;s4;s5;s6;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s24;s28;/rC:3.326,2.8142,0;1.698,3.414,0;3.6735,3.7574,0;2.0455,4.3572,0;1.3691,-4.0398,0;.3691,-4.0385,0;2.34,2.6473,0;3.035,4.5337,0;.8675,-2.4975,0;;4.3662,5.6418,0;0,1.0052,0;1.735,1.0052,0;1.735,0,0;3.7736,6.9259,0;5.6503,6.2345,0;-.8965,-2.7824,0;.8675,-1.4975,0;3.4587,.3022,0;4.7119,6.5802,0;1.6773,-3.087,0;.0555,-3.0887,0;.8675,-.4975,0;3.3807,5.4721,0;-.8653,-.5013,0;5.006,4.8733,0;.8675,1.5129,0;4.4437,.4749,0;3.6453,2.4295,0;1.2054,3.3284,0;4.1665,3.8409,0;1.7245,4.7406,0;1.663,-4.4443,0;.0759,-4.4435,0;-.4922,.9174,0;-.1729,1.4744,0;2.2272,.9174,0;1.9051,-.4702,0;3.6007,6.4567,0;3.9465,7.3951,0;3.3044,7.0988,0;5.8231,6.7036,0;5.4774,5.7653,0;6.1194,6.0616,0;-1.0496,-3.2584,0;-.7433,-2.3064,0;-1.3725,-2.6292,0;.3675,-1.4975,0;1.3675,-1.4975,0;3.3724,.7947,0;3.5451,-.1903,0;4.8848,7.0494,0;3.0609,5.8564,0;4.6151,.9446,0;
Duplicates	ChEBI189497
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189497.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189497.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189497.sdf