CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183914_p0 (98658)

Formula C₂₂H₃₂N₂O₅

MW 404.51

InChIKey QNFBUHZOXLSHBK-HXTKINSTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 62

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.19

logP 2.712

PSA 95.94

MR 114.306

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -221.01009

PM7_Total_Energy_ev -4984.49156

PM7_Electronic_Energy_ev -43400.04386

PM7_Dipole_Debye 4.19308

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.342

PM7_LUMO_Energy_ev 0.263

PM7_COSMO_Area_square_ang 434.69

PM7_COSMO_Volue_cubic_ang 523.99

PM7_Electron_Affinity_ev -0.263

PM7_Ionization_Energy_ev 9.342

PM7_Energy_Gap_ev 9.605

PM7_Global_Hardness_ev 4.8025

PM7_Global_Softness_ev 0.20822488287350338

PM7_Chemical_Potential_ev -4.5395

PM7_Electronigativity_ev 4.5395

PM7_Back_Donation_Energy_ev -1.200625

PM7_Electrophilicity_ev 2.1454513534617385

OPENEYE_Name (2~{S})-2-[[(1~{S})-2-[(2~{S})-2-~{tert}-butoxycarbonylpyrrolidin-1-yl]-1-methyl-2-oxo-ethyl]amino]-4-phenyl-butanoic acid

SMILES c1ccc(cc1)CCC(C(=O)O)NC(C(=O)N2CCCC2C(=O)OC(C)(C)C)C

Canonical_SMILES OC(=O)[C@@H](N[C@H](C(=O)N1CCC[C@H]1C(=O)OC(C)(C)C)C)CCc1ccccc1

InChI 1/C22H32N2O5/c1-15(23-17(20(26)27)13-12-16-9-6-5-7-10-16)19(25)24-14-8-11-18(24)21(28)29-22(2,3)4/h5-7,9-10,15,17-18,23H,8,11-14H2,1-4H3,(H,26,27)/f/h26H

InChI_3D 1S/C22H32N2O5/c1-15(23-17(20(26)27)13-12-16-9-6-5-7-10-16)19(25)24-14-8-11-18(24)21(28)29-22(2,3)4/h5-7,9-10,15,17-18,23H,8,11-14H2,1-4H3,(H,26,27)/t15-,17-,18-/m0/s1

AuxInfo 1/1/N:14,15,16,17,1,2,3,10,4,5,11,18,19,12,20,6,21,13,8,9,7,22,24,23,26,27,28,25,29/E:(2,3,4)(6,7)(9,10)(26,27)/F:14,15,16,17,1,2,3,10,4,5,11,18,19,12,20,6,21,13,8,9,7,22,24,23,26,28,27,25,29/E:(2,3,4)(6,7)(9,10)/rA:61cCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s10;s10;s7s11;;;;;s6;s18;s8s14;s9s19;s15s16s17;s8s12s13;s20s21;d7;d8;d9;s9;s7s22;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s21;s24;s28;/rC:-2.882,9.1086,0;-3.3832,8.2433,0;-1.882,9.1131,0;-2.8793,7.3735,0;-1.378,8.2433,0;-1.8741,7.3691,0;2.1899,2.4664,0;.4993,2.5426,0;.4951,5.2746,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.2343,3.54,0;4.1881,.7322,0;2.8224,1.0997,0;4.5555,2.0979,0;-1.3728,6.5038,0;-.8715,5.6386,0;-.3675,3.0413,0;-.3702,4.7733,0;3.689,1.5988,0;.5008,1.5426,0;.1312,3.9081,0;1.6908,3.333,0;1.3645,3.0439,0;.4936,6.2746,0;1.3619,4.776,0;3.1899,2.4653,0;-3.1327,9.5413,0;-3.8832,8.2432,0;-1.6333,9.5468,0;-3.1299,6.9408,0;-.878,8.2455,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-1.4836,3.1066,0;-1.6677,3.7893,0;-.985,3.9733,0;4.6213,.9818,0;3.7548,.4827,0;4.4376,.299,0;2.5729,1.533,0;3.072,.6664,0;2.3892,.8502,0;4.306,2.5311,0;4.8051,1.6646,0;4.9888,2.3474,0;-1.8054,6.2532,0;-.9402,6.7545,0;-1.3041,5.3879,0;-.4389,5.8892,0;-.6169,2.6079,0;-.8028,4.5227,0;.6312,3.9088,0;1.7945,5.0266,0;

Duplicates ChEBI183914_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183914_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183914_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183914_p0.sdf

Formula	C₂₂H₃₂N₂O₅
MW	404.51
InChIKey	QNFBUHZOXLSHBK-HXTKINSTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	62
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.19
logP	2.712
PSA	95.94
MR	114.306
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-221.01009
PM7_Total_Energy_ev	-4984.49156
PM7_Electronic_Energy_ev	-43400.04386
PM7_Dipole_Debye	4.19308
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.342
PM7_LUMO_Energy_ev	0.263
PM7_COSMO_Area_square_ang	434.69
PM7_COSMO_Volue_cubic_ang	523.99
PM7_Electron_Affinity_ev	-0.263
PM7_Ionization_Energy_ev	9.342
PM7_Energy_Gap_ev	9.605
PM7_Global_Hardness_ev	4.8025
PM7_Global_Softness_ev	0.20822488287350338
PM7_Chemical_Potential_ev	-4.5395
PM7_Electronigativity_ev	4.5395
PM7_Back_Donation_Energy_ev	-1.200625
PM7_Electrophilicity_ev	2.1454513534617385
OPENEYE_Name	(2~{S})-2-[[(1~{S})-2-[(2~{S})-2-~{tert}-butoxycarbonylpyrrolidin-1-yl]-1-methyl-2-oxo-ethyl]amino]-4-phenyl-butanoic acid
SMILES	c1ccc(cc1)CCC(C(=O)O)NC(C(=O)N2CCCC2C(=O)OC(C)(C)C)C
Canonical_SMILES	OC(=O)[C@@H](N[C@H](C(=O)N1CCC[C@H]1C(=O)OC(C)(C)C)C)CCc1ccccc1
InChI	1/C22H32N2O5/c1-15(23-17(20(26)27)13-12-16-9-6-5-7-10-16)19(25)24-14-8-11-18(24)21(28)29-22(2,3)4/h5-7,9-10,15,17-18,23H,8,11-14H2,1-4H3,(H,26,27)/f/h26H
InChI_3D	1S/C22H32N2O5/c1-15(23-17(20(26)27)13-12-16-9-6-5-7-10-16)19(25)24-14-8-11-18(24)21(28)29-22(2,3)4/h5-7,9-10,15,17-18,23H,8,11-14H2,1-4H3,(H,26,27)/t15-,17-,18-/m0/s1
AuxInfo	1/1/N:14,15,16,17,1,2,3,10,4,5,11,18,19,12,20,6,21,13,8,9,7,22,24,23,26,27,28,25,29/E:(2,3,4)(6,7)(9,10)(26,27)/F:14,15,16,17,1,2,3,10,4,5,11,18,19,12,20,6,21,13,8,9,7,22,24,23,26,28,27,25,29/E:(2,3,4)(6,7)(9,10)/rA:61cCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s10;s10;s7s11;;;;;s6;s18;s8s14;s9s19;s15s16s17;s8s12s13;s20s21;d7;d8;d9;s9;s7s22;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s21;s24;s28;/rC:-2.882,9.1086,0;-3.3832,8.2433,0;-1.882,9.1131,0;-2.8793,7.3735,0;-1.378,8.2433,0;-1.8741,7.3691,0;2.1899,2.4664,0;.4993,2.5426,0;.4951,5.2746,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.2343,3.54,0;4.1881,.7322,0;2.8224,1.0997,0;4.5555,2.0979,0;-1.3728,6.5038,0;-.8715,5.6386,0;-.3675,3.0413,0;-.3702,4.7733,0;3.689,1.5988,0;.5008,1.5426,0;.1312,3.9081,0;1.6908,3.333,0;1.3645,3.0439,0;.4936,6.2746,0;1.3619,4.776,0;3.1899,2.4653,0;-3.1327,9.5413,0;-3.8832,8.2432,0;-1.6333,9.5468,0;-3.1299,6.9408,0;-.878,8.2455,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-1.4836,3.1066,0;-1.6677,3.7893,0;-.985,3.9733,0;4.6213,.9818,0;3.7548,.4827,0;4.4376,.299,0;2.5729,1.533,0;3.072,.6664,0;2.3892,.8502,0;4.306,2.5311,0;4.8051,1.6646,0;4.9888,2.3474,0;-1.8054,6.2532,0;-.9402,6.7545,0;-1.3041,5.3879,0;-.4389,5.8892,0;-.6169,2.6079,0;-.8028,4.5227,0;.6312,3.9088,0;1.7945,5.0266,0;
Duplicates	ChEBI183914_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183914_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183914_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183914_p0.sdf