CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3330 (1176)

Formula C₂₀H₃₀N₂O₄

MW 362.47

InChIKey PGGUOGKHUUUWAF-XBTAAFKLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 26

Number_Rings 1

Number_Bonds 56

Rotat_Bonds 14

Unbranched_Chain 4

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 3.97

logP 3.9832

PSA 84.5

MR 101.576

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -179.12452

PM7_Total_Energy_ev -4416.27891

PM7_Electronic_Energy_ev -36901.15303

PM7_Dipole_Debye 5.69027

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.592

PM7_LUMO_Energy_ev -0.399

PM7_COSMO_Area_square_ang 404.97

PM7_COSMO_Volue_cubic_ang 481.34

PM7_Electron_Affinity_ev 0.399

PM7_Ionization_Energy_ev 9.592

PM7_Energy_Gap_ev 9.193

PM7_Global_Hardness_ev 4.5965

PM7_Global_Softness_ev 0.21755683672359405

PM7_Chemical_Potential_ev -4.9955

PM7_Electronigativity_ev 4.9955

PM7_Back_Donation_Energy_ev -1.149125

PM7_Electrophilicity_ev 2.7145676329816166

OPENEYE_Name benzyl ~{N}-[(1~{S})-1-[[(1~{S})-1-formylpentyl]carbamoyl]-3-methyl-butyl]carbamate

SMILES c1ccc(cc1)COC(=O)NC(C(=O)NC(C=O)CCCC)CC(C)C

Canonical_SMILES CCCC[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)CC(C)C)C=O

InChI 1/C20H30N2O4/c1-4-5-11-17(13-23)21-19(24)18(12-15(2)3)22-20(25)26-14-16-9-7-6-8-10-16/h6-10,13,15,17-18H,4-5,11-12,14H2,1-3H3,(H,21,24)(H,22,25)/f/h21-22H

InChI_3D 1S/C20H30N2O4/c1-4-5-11-17(13-23)21-19(24)18(12-15(2)3)22-20(25)26-14-16-9-7-6-8-10-16/h6-10,13,15,17-18H,4-5,11-12,14H2,1-3H3,(H,21,24)(H,22,25)/t17-,18-/m0/s1

AuxInfo 1/1/N:10,11,12,14,15,1,2,3,4,5,16,17,7,13,20,6,18,19,8,9,21,22,23,24,25,26/E:(2,3)(7,8)(9,10)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;s6;s10;s14;s15;;s7s16;s8s17;s11s12s17;s8s18;s9s19;d7;d8;d9;s9s13;s1;s2;s3;s4;s5;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;5.1962,7.0104,0;2.5981,6.5104,0;.866,4.5104,0;6.3301,3.0463,0;-.134,7.2425,0;.232,8.6085,0;0,3.0104,0;5.8301,3.9123,0;5.3301,4.7783,0;4.8301,5.6444,0;1.232,6.8764,0;4.3301,6.5104,0;1.732,6.0104,0;.732,7.7425,0;3.4641,6.0104,0;.866,5.5104,0;6.0622,6.5104,0;2.5981,7.5104,0;1.7321,4.0104,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.1962,7.5104,0;5.8971,2.7963,0;6.7631,3.2963,0;6.5801,2.6133,0;.116,6.8094,0;-.384,7.6755,0;-.567,6.9925,0;.6651,8.8585,0;-.201,8.3585,0;-.018,9.0415,0;.5,3.0104,0;-.5,3.0104,0;6.2631,4.1623,0;5.3971,3.6623,0;5.7631,5.0283,0;4.8971,4.5283,0;5.2631,5.8944,0;4.3971,5.3944,0;.799,6.6264,0;1.6651,7.1264,0;4.0801,6.9434,0;1.982,5.5774,0;1.1651,7.9925,0;3.4641,5.5104,0;.433,5.7604,0;

Duplicates ChEBI3330;ChEBI93910_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3330.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3330.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3330.sdf

Formula	C₂₀H₃₀N₂O₄
MW	362.47
InChIKey	PGGUOGKHUUUWAF-XBTAAFKLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	26
Number_Rings	1
Number_Bonds	56
Rotat_Bonds	14
Unbranched_Chain	4
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	3.97
logP	3.9832
PSA	84.5
MR	101.576
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-179.12452
PM7_Total_Energy_ev	-4416.27891
PM7_Electronic_Energy_ev	-36901.15303
PM7_Dipole_Debye	5.69027
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.592
PM7_LUMO_Energy_ev	-0.399
PM7_COSMO_Area_square_ang	404.97
PM7_COSMO_Volue_cubic_ang	481.34
PM7_Electron_Affinity_ev	0.399
PM7_Ionization_Energy_ev	9.592
PM7_Energy_Gap_ev	9.193
PM7_Global_Hardness_ev	4.5965
PM7_Global_Softness_ev	0.21755683672359405
PM7_Chemical_Potential_ev	-4.9955
PM7_Electronigativity_ev	4.9955
PM7_Back_Donation_Energy_ev	-1.149125
PM7_Electrophilicity_ev	2.7145676329816166
OPENEYE_Name	benzyl ~{N}-[(1~{S})-1-[[(1~{S})-1-formylpentyl]carbamoyl]-3-methyl-butyl]carbamate
SMILES	c1ccc(cc1)COC(=O)NC(C(=O)NC(C=O)CCCC)CC(C)C
Canonical_SMILES	CCCC[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)CC(C)C)C=O
InChI	1/C20H30N2O4/c1-4-5-11-17(13-23)21-19(24)18(12-15(2)3)22-20(25)26-14-16-9-7-6-8-10-16/h6-10,13,15,17-18H,4-5,11-12,14H2,1-3H3,(H,21,24)(H,22,25)/f/h21-22H
InChI_3D	1S/C20H30N2O4/c1-4-5-11-17(13-23)21-19(24)18(12-15(2)3)22-20(25)26-14-16-9-7-6-8-10-16/h6-10,13,15,17-18H,4-5,11-12,14H2,1-3H3,(H,21,24)(H,22,25)/t17-,18-/m0/s1
AuxInfo	1/1/N:10,11,12,14,15,1,2,3,4,5,16,17,7,13,20,6,18,19,8,9,21,22,23,24,25,26/E:(2,3)(7,8)(9,10)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;s6;s10;s14;s15;;s7s16;s8s17;s11s12s17;s8s18;s9s19;d7;d8;d9;s9s13;s1;s2;s3;s4;s5;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;5.1962,7.0104,0;2.5981,6.5104,0;.866,4.5104,0;6.3301,3.0463,0;-.134,7.2425,0;.232,8.6085,0;0,3.0104,0;5.8301,3.9123,0;5.3301,4.7783,0;4.8301,5.6444,0;1.232,6.8764,0;4.3301,6.5104,0;1.732,6.0104,0;.732,7.7425,0;3.4641,6.0104,0;.866,5.5104,0;6.0622,6.5104,0;2.5981,7.5104,0;1.7321,4.0104,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.1962,7.5104,0;5.8971,2.7963,0;6.7631,3.2963,0;6.5801,2.6133,0;.116,6.8094,0;-.384,7.6755,0;-.567,6.9925,0;.6651,8.8585,0;-.201,8.3585,0;-.018,9.0415,0;.5,3.0104,0;-.5,3.0104,0;6.2631,4.1623,0;5.3971,3.6623,0;5.7631,5.0283,0;4.8971,4.5283,0;5.2631,5.8944,0;4.3971,5.3944,0;.799,6.6264,0;1.6651,7.1264,0;4.0801,6.9434,0;1.982,5.5774,0;1.1651,7.9925,0;3.4641,5.5104,0;.433,5.7604,0;
Duplicates	ChEBI3330;ChEBI93910_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3330.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3330.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3330.sdf