CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183914_p7 (98659)

Formula C₂₂H₃₂N₂O₅

MW 404.51

InChIKey QNFBUHZOXLSHBK-MPIMZMORNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 63

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 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.9

logP 1.2949

PSA 100.52

MR 115.564

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -204.63768

PM7_Total_Energy_ev -4983.77147

PM7_Electronic_Energy_ev -43273.77855

PM7_Dipole_Debye 10.82895

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.035

PM7_LUMO_Energy_ev -0.051

PM7_COSMO_Area_square_ang 435.38

PM7_COSMO_Volue_cubic_ang 523

PM7_Electron_Affinity_ev 0.051

PM7_Ionization_Energy_ev 9.035

PM7_Energy_Gap_ev 8.984

PM7_Global_Hardness_ev 4.492

PM7_Global_Softness_ev 0.2226179875333927

PM7_Chemical_Potential_ev -4.543

PM7_Electronigativity_ev 4.543

PM7_Back_Donation_Energy_ev -1.123

PM7_Electrophilicity_ev 2.297289514692787

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

SMILES c1ccc(cc1)CCC(C(=O)[O-])[NH2+]C(C(=O)N2CCCC2C(=O)OC(C)(C)C)C

Canonical_SMILES OC(=O)[C@@H]([NH2+][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/h23H

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)/p+1/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:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCNN+OOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s24;/rC:3.1284,9.1178,0;3.6322,8.254,0;2.1284,9.1192,0;3.131,7.3827,0;1.6271,8.2479,0;2.1259,7.3752,0;2.9108,.2372,0;.4993,2.5426,0;-.237,5.2735,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.2343,3.54,0;4.8392,-1.5741,0;3.5181,-2.0786,0;4.3347,-.253,0;1.6272,6.5084,0;1.1285,5.6416,0;-.3675,3.0413,0;.6298,4.7749,0;3.9264,-1.1658,0;.5008,1.5426,0;.1312,3.9081,0;3.7208,.8236,0;1.3645,3.0439,0;-.2385,6.2735,0;-1.1022,4.7722,0;3.0136,-.7575,0;3.3777,9.5512,0;4.1322,8.2555,0;1.8783,9.5522,0;3.3829,6.9508,0;1.1271,8.2486,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;-1.4836,3.1066,0;-.985,3.9733,0;-1.6677,3.7893,0;5.0434,-1.1177,0;4.6351,-2.0305,0;5.2957,-1.7783,0;3.0617,-1.8745,0;3.9745,-2.2828,0;3.3139,-2.535,0;4.7911,-.4571,0;3.8783,-.0488,0;4.5389,.2035,0;2.0606,6.2591,0;1.1938,6.7578,0;1.5619,5.3923,0;.6951,5.891,0;-.6169,2.6079,0;1.0632,4.5255,0;-.3022,4.1574,0;.5646,3.6587,0;

Duplicates ChEBI183914_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183914_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183914_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183914_p7.sdf

Formula	C₂₂H₃₂N₂O₅
MW	404.51
InChIKey	QNFBUHZOXLSHBK-MPIMZMORNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	63
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	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.9
logP	1.2949
PSA	100.52
MR	115.564
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-204.63768
PM7_Total_Energy_ev	-4983.77147
PM7_Electronic_Energy_ev	-43273.77855
PM7_Dipole_Debye	10.82895
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.035
PM7_LUMO_Energy_ev	-0.051
PM7_COSMO_Area_square_ang	435.38
PM7_COSMO_Volue_cubic_ang	523
PM7_Electron_Affinity_ev	0.051
PM7_Ionization_Energy_ev	9.035
PM7_Energy_Gap_ev	8.984
PM7_Global_Hardness_ev	4.492
PM7_Global_Softness_ev	0.2226179875333927
PM7_Chemical_Potential_ev	-4.543
PM7_Electronigativity_ev	4.543
PM7_Back_Donation_Energy_ev	-1.123
PM7_Electrophilicity_ev	2.297289514692787
OPENEYE_Name	(2~{S})-2-[[(1~{S})-2-[(2~{S})-2-~{tert}-butoxycarbonylpyrrolidin-1-yl]-1-methyl-2-oxo-ethyl]ammonio]-4-phenyl-butanoate
SMILES	c1ccc(cc1)CCC(C(=O)[O-])[NH2+]C(C(=O)N2CCCC2C(=O)OC(C)(C)C)C
Canonical_SMILES	OC(=O)[C@@H]([NH2+][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/h23H
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)/p+1/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:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCNN+OOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s24;/rC:3.1284,9.1178,0;3.6322,8.254,0;2.1284,9.1192,0;3.131,7.3827,0;1.6271,8.2479,0;2.1259,7.3752,0;2.9108,.2372,0;.4993,2.5426,0;-.237,5.2735,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.2343,3.54,0;4.8392,-1.5741,0;3.5181,-2.0786,0;4.3347,-.253,0;1.6272,6.5084,0;1.1285,5.6416,0;-.3675,3.0413,0;.6298,4.7749,0;3.9264,-1.1658,0;.5008,1.5426,0;.1312,3.9081,0;3.7208,.8236,0;1.3645,3.0439,0;-.2385,6.2735,0;-1.1022,4.7722,0;3.0136,-.7575,0;3.3777,9.5512,0;4.1322,8.2555,0;1.8783,9.5522,0;3.3829,6.9508,0;1.1271,8.2486,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;-1.4836,3.1066,0;-.985,3.9733,0;-1.6677,3.7893,0;5.0434,-1.1177,0;4.6351,-2.0305,0;5.2957,-1.7783,0;3.0617,-1.8745,0;3.9745,-2.2828,0;3.3139,-2.535,0;4.7911,-.4571,0;3.8783,-.0488,0;4.5389,.2035,0;2.0606,6.2591,0;1.1938,6.7578,0;1.5619,5.3923,0;.6951,5.891,0;-.6169,2.6079,0;1.0632,4.5255,0;-.3022,4.1574,0;.5646,3.6587,0;
Duplicates	ChEBI183914_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183914_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183914_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183914_p7.sdf