CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182200_s0 (97421)

Formula C₂₀H₃₀N₂O₃

MW 346.47

InChIKey UWDIQZJVMAKUPJ-PKSOQXRJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 25

Number_Rings 1

Number_Bonds 55

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.91

logP 2.8344

PSA 66.48

MR 100.197

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -132.7151

PM7_Total_Energy_ev -4120.6472

PM7_Electronic_Energy_ev -36499.88816

PM7_Dipole_Debye 4.96954

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.203

PM7_LUMO_Energy_ev -0.149

PM7_COSMO_Area_square_ang 358.94

PM7_COSMO_Volue_cubic_ang 471.52

PM7_Electron_Affinity_ev 0.149

PM7_Ionization_Energy_ev 9.203

PM7_Energy_Gap_ev 9.054

PM7_Global_Hardness_ev 4.527

PM7_Global_Softness_ev 0.2208968411751712

PM7_Chemical_Potential_ev -4.676

PM7_Electronigativity_ev 4.676

PM7_Back_Donation_Energy_ev -1.13175

PM7_Electrophilicity_ev 2.414952065385465

OPENEYE_Name (3~{R})-~{N},3-dimethyl-~{N}-[(1~{S})-2-methyl-1-(2-phenylethylcarbamoyl)propyl]-2-oxo-pentanamide

SMILES c1ccc(cc1)CCNC(=O)C(C(C)C)N(C(=O)C(=O)C(C)CC)C

Canonical_SMILES CC[C@H](C(=O)C(=O)N([C@H](C(=O)NCCc1ccccc1)C(C)C)C)C

InChI 1/C20H30N2O3/c1-6-15(4)18(23)20(25)22(5)17(14(2)3)19(24)21-13-12-16-10-8-7-9-11-16/h7-11,14-15,17H,6,12-13H2,1-5H3,(H,21,24)/f/h21H

InChI_3D 1S/C20H30N2O3/c1-6-15(4)18(23)20(25)22(5)17(14(2)3)19(24)21-13-12-16-10-8-7-9-11-16/h7-11,14-15,17H,6,12-13H2,1-5H3,(H,21,24)/t15-,17+/m1/s1

AuxInfo 1/1/N:10,12,13,11,14,16,1,2,3,4,5,15,17,20,18,6,19,7,9,8,21,22,23,25,24/E:(2,3)(8,9)(10,11)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;;;;;;;s6;s10;s15;s7s11s16;s9;s12s13s19;s9s17;s8s14s19;d7;d8;d9;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.2321,7.6085,0;-1.7321,6.7425,0;-.866,5.5104,0;-3.4641,9.4745,0;-.866,7.9745,0;-2.0981,3.6444,0;-3.4641,4.0104,0;-3.2321,5.8764,0;0,3.0104,0;-2.5981,8.9745,0;0,4.0104,0;-1.7321,8.4745,0;-1.7321,5.0104,0;-2.5981,4.5104,0;0,5.0104,0;-2.2321,5.8764,0;-3.2321,7.6085,0;-.7321,6.7425,0;-.866,6.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.2141,9.9075,0;-3.7141,9.0415,0;-3.8971,9.7245,0;-1.116,7.5415,0;-.616,8.4075,0;-.433,7.7245,0;-1.6651,3.8944,0;-2.5311,3.3944,0;-1.8481,3.2114,0;-3.2141,3.5774,0;-3.7141,4.4434,0;-3.8971,3.7604,0;-3.2321,6.3764,0;-3.2321,5.3764,0;-3.7321,5.8764,0;-.5,3.0104,0;.5,3.0104,0;-2.8481,8.5415,0;-2.3481,9.4075,0;-.5,4.0104,0;.5,4.0104,0;-1.4821,8.9075,0;-1.4821,4.5774,0;-2.8481,4.9434,0;.433,5.2604,0;

Duplicates ChEBI182200_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182200_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182200_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182200_s0.sdf

Formula	C₂₀H₃₀N₂O₃
MW	346.47
InChIKey	UWDIQZJVMAKUPJ-PKSOQXRJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	25
Number_Rings	1
Number_Bonds	55
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.91
logP	2.8344
PSA	66.48
MR	100.197
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-132.7151
PM7_Total_Energy_ev	-4120.6472
PM7_Electronic_Energy_ev	-36499.88816
PM7_Dipole_Debye	4.96954
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.203
PM7_LUMO_Energy_ev	-0.149
PM7_COSMO_Area_square_ang	358.94
PM7_COSMO_Volue_cubic_ang	471.52
PM7_Electron_Affinity_ev	0.149
PM7_Ionization_Energy_ev	9.203
PM7_Energy_Gap_ev	9.054
PM7_Global_Hardness_ev	4.527
PM7_Global_Softness_ev	0.2208968411751712
PM7_Chemical_Potential_ev	-4.676
PM7_Electronigativity_ev	4.676
PM7_Back_Donation_Energy_ev	-1.13175
PM7_Electrophilicity_ev	2.414952065385465
OPENEYE_Name	(3~{R})-~{N},3-dimethyl-~{N}-[(1~{S})-2-methyl-1-(2-phenylethylcarbamoyl)propyl]-2-oxo-pentanamide
SMILES	c1ccc(cc1)CCNC(=O)C(C(C)C)N(C(=O)C(=O)C(C)CC)C
Canonical_SMILES	CC[C@H](C(=O)C(=O)N([C@H](C(=O)NCCc1ccccc1)C(C)C)C)C
InChI	1/C20H30N2O3/c1-6-15(4)18(23)20(25)22(5)17(14(2)3)19(24)21-13-12-16-10-8-7-9-11-16/h7-11,14-15,17H,6,12-13H2,1-5H3,(H,21,24)/f/h21H
InChI_3D	1S/C20H30N2O3/c1-6-15(4)18(23)20(25)22(5)17(14(2)3)19(24)21-13-12-16-10-8-7-9-11-16/h7-11,14-15,17H,6,12-13H2,1-5H3,(H,21,24)/t15-,17+/m1/s1
AuxInfo	1/1/N:10,12,13,11,14,16,1,2,3,4,5,15,17,20,18,6,19,7,9,8,21,22,23,25,24/E:(2,3)(8,9)(10,11)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;;;;;;;s6;s10;s15;s7s11s16;s9;s12s13s19;s9s17;s8s14s19;d7;d8;d9;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.2321,7.6085,0;-1.7321,6.7425,0;-.866,5.5104,0;-3.4641,9.4745,0;-.866,7.9745,0;-2.0981,3.6444,0;-3.4641,4.0104,0;-3.2321,5.8764,0;0,3.0104,0;-2.5981,8.9745,0;0,4.0104,0;-1.7321,8.4745,0;-1.7321,5.0104,0;-2.5981,4.5104,0;0,5.0104,0;-2.2321,5.8764,0;-3.2321,7.6085,0;-.7321,6.7425,0;-.866,6.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.2141,9.9075,0;-3.7141,9.0415,0;-3.8971,9.7245,0;-1.116,7.5415,0;-.616,8.4075,0;-.433,7.7245,0;-1.6651,3.8944,0;-2.5311,3.3944,0;-1.8481,3.2114,0;-3.2141,3.5774,0;-3.7141,4.4434,0;-3.8971,3.7604,0;-3.2321,6.3764,0;-3.2321,5.3764,0;-3.7321,5.8764,0;-.5,3.0104,0;.5,3.0104,0;-2.8481,8.5415,0;-2.3481,9.4075,0;-.5,4.0104,0;.5,4.0104,0;-1.4821,8.9075,0;-1.4821,4.5774,0;-2.8481,4.9434,0;.433,5.2604,0;
Duplicates	ChEBI182200_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182200_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182200_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182200_s0.sdf