CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194214_p0 (107496)

Formula C₂₂H₂₉N₅O₅

MW 443.5

InChIKey DDCLBYSFIHXSIU-KLTMLXFCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 14

Unbranched_Chain 5

Chiral_Centers 3

ONatoms 10

HB_Donor 6

HB_Acceptor 5

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -0.5

logP 1.9831

PSA 166.41

MR 121.041

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -185.44156

PM7_Total_Energy_ev -5502.47644

PM7_Electronic_Energy_ev -50804.97517

PM7_Dipole_Debye 2.90283

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.501

PM7_LUMO_Energy_ev -0.164

PM7_COSMO_Area_square_ang 425

PM7_COSMO_Volue_cubic_ang 546.99

PM7_Electron_Affinity_ev 0.164

PM7_Ionization_Energy_ev 8.501

PM7_Energy_Gap_ev 8.337

PM7_Global_Hardness_ev 4.1685

PM7_Global_Softness_ev 0.23989444644356483

PM7_Chemical_Potential_ev -4.3325

PM7_Electronigativity_ev 4.3325

PM7_Back_Donation_Energy_ev -1.042125

PM7_Electrophilicity_ev 2.251476100515773

OPENEYE_Name (2~{S})-2-[[(2~{S})-6-amino-2-[[(2~{S})-5-oxopyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-(1~{H}-indol-3-yl)propanoic acid

SMILES c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)NC(=O)C(CCCCN)NC(=O)C3CCC(=O)N3

Canonical_SMILES NCCCC[C@@H](C(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)NC(=O)[C@@H]1CCC(=O)N1

InChI 1/C22H29N5O5/c23-10-4-3-7-16(26-21(30)17-8-9-19(28)25-17)20(29)27-18(22(31)32)11-13-12-24-15-6-2-1-5-14(13)15/h1-2,5-6,12,16-18,24H,3-4,7-11,23H2,(H,25,28)(H,26,30)(H,27,29)(H,31,32)/f/h25-27,31H

InChI_3D 1S/C22H29N5O5/c23-10-4-3-7-16(26-21(30)17-8-9-19(28)25-17)20(29)27-18(22(31)32)11-13-12-24-15-6-2-1-5-14(13)15/h1-2,5-6,12,16-18,24H,3-4,7-11,23H2,(H,25,28)(H,26,30)(H,27,29)(H,31,32)/t16-,17-,18-/m0/s1

AuxInfo 1/1/N:1,2,17,18,3,4,19,14,13,20,16,5,7,6,8,21,15,22,9,11,10,12,25,23,24,26,27,28,30,29,31,32/E:(31,32)/F:1,2,17,18,3,4,19,14,13,20,16,5,7,6,8,21,15,22,9,11,10,12,25,23,24,26,27,28,30,29,32,31/rA:61cCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;;;;s9;s13;s10s14;s7;;s17;s17;s18;s11s19;s12s16;s5s8;s9s15;s20;s10s21;s11s22;d9;d10;d11;d12;s12;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;s25;s26;s27;s32;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.774,-8.1748,0;4.5476,-6.0189,0;4.5988,-3.3737,0;2.3607,-2.5236,0;4.6868,-8.583,0;5.3562,-7.8381,0;4.8566,-6.97,0;3.0028,-1.2636,0;6.81,-3.7068,0;7.761,-3.3978,0;5.8589,-4.0158,0;8.7121,-3.0889,0;4.9078,-4.3247,0;3.3117,-2.2146,0;2.6938,1.3169,0;3.8741,-7.1795,0;9.6632,-2.7799,0;5.2168,-5.2758,0;3.6207,-3.1657,0;2.9086,-8.6761,0;3.5695,-5.811,0;5.268,-2.6306,0;1.6176,-1.8544,0;2.1527,-3.5018,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;5.0913,-8.8769,0;4.4365,-9.0159,0;5.7608,-7.5444,0;5.6908,-8.2096,0;5.3135,-6.767,0;3.4783,-1.1091,0;2.5272,-1.4181,0;6.9644,-4.1823,0;6.6555,-3.2313,0;7.6065,-2.9223,0;7.9155,-3.8734,0;6.0134,-4.4913,0;5.7044,-3.5402,0;8.5576,-2.6133,0;8.8666,-3.5644,0;4.4323,-4.4792,0;3.7873,-2.0602,0;2.8483,1.7924,0;3.5017,-6.8459,0;9.7672,-2.2908,0;10.0347,-3.1145,0;5.7059,-5.3798,0;3.2861,-3.5373,0;1.6772,-3.6562,0;

Duplicates ChEBI194214_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194214_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194214_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194214_p0.sdf

Formula	C₂₂H₂₉N₅O₅
MW	443.5
InChIKey	DDCLBYSFIHXSIU-KLTMLXFCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	14
Unbranched_Chain	5
Chiral_Centers	3
ONatoms	10
HB_Donor	6
HB_Acceptor	5
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-0.5
logP	1.9831
PSA	166.41
MR	121.041
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-185.44156
PM7_Total_Energy_ev	-5502.47644
PM7_Electronic_Energy_ev	-50804.97517
PM7_Dipole_Debye	2.90283
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.501
PM7_LUMO_Energy_ev	-0.164
PM7_COSMO_Area_square_ang	425
PM7_COSMO_Volue_cubic_ang	546.99
PM7_Electron_Affinity_ev	0.164
PM7_Ionization_Energy_ev	8.501
PM7_Energy_Gap_ev	8.337
PM7_Global_Hardness_ev	4.1685
PM7_Global_Softness_ev	0.23989444644356483
PM7_Chemical_Potential_ev	-4.3325
PM7_Electronigativity_ev	4.3325
PM7_Back_Donation_Energy_ev	-1.042125
PM7_Electrophilicity_ev	2.251476100515773
OPENEYE_Name	(2~{S})-2-[[(2~{S})-6-amino-2-[[(2~{S})-5-oxopyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-(1~{H}-indol-3-yl)propanoic acid
SMILES	c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)NC(=O)C(CCCCN)NC(=O)C3CCC(=O)N3
Canonical_SMILES	NCCCC[C@@H](C(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)NC(=O)[C@@H]1CCC(=O)N1
InChI	1/C22H29N5O5/c23-10-4-3-7-16(26-21(30)17-8-9-19(28)25-17)20(29)27-18(22(31)32)11-13-12-24-15-6-2-1-5-14(13)15/h1-2,5-6,12,16-18,24H,3-4,7-11,23H2,(H,25,28)(H,26,30)(H,27,29)(H,31,32)/f/h25-27,31H
InChI_3D	1S/C22H29N5O5/c23-10-4-3-7-16(26-21(30)17-8-9-19(28)25-17)20(29)27-18(22(31)32)11-13-12-24-15-6-2-1-5-14(13)15/h1-2,5-6,12,16-18,24H,3-4,7-11,23H2,(H,25,28)(H,26,30)(H,27,29)(H,31,32)/t16-,17-,18-/m0/s1
AuxInfo	1/1/N:1,2,17,18,3,4,19,14,13,20,16,5,7,6,8,21,15,22,9,11,10,12,25,23,24,26,27,28,30,29,31,32/E:(31,32)/F:1,2,17,18,3,4,19,14,13,20,16,5,7,6,8,21,15,22,9,11,10,12,25,23,24,26,27,28,30,29,32,31/rA:61cCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;;;;s9;s13;s10s14;s7;;s17;s17;s18;s11s19;s12s16;s5s8;s9s15;s20;s10s21;s11s22;d9;d10;d11;d12;s12;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;s25;s26;s27;s32;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.774,-8.1748,0;4.5476,-6.0189,0;4.5988,-3.3737,0;2.3607,-2.5236,0;4.6868,-8.583,0;5.3562,-7.8381,0;4.8566,-6.97,0;3.0028,-1.2636,0;6.81,-3.7068,0;7.761,-3.3978,0;5.8589,-4.0158,0;8.7121,-3.0889,0;4.9078,-4.3247,0;3.3117,-2.2146,0;2.6938,1.3169,0;3.8741,-7.1795,0;9.6632,-2.7799,0;5.2168,-5.2758,0;3.6207,-3.1657,0;2.9086,-8.6761,0;3.5695,-5.811,0;5.268,-2.6306,0;1.6176,-1.8544,0;2.1527,-3.5018,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;5.0913,-8.8769,0;4.4365,-9.0159,0;5.7608,-7.5444,0;5.6908,-8.2096,0;5.3135,-6.767,0;3.4783,-1.1091,0;2.5272,-1.4181,0;6.9644,-4.1823,0;6.6555,-3.2313,0;7.6065,-2.9223,0;7.9155,-3.8734,0;6.0134,-4.4913,0;5.7044,-3.5402,0;8.5576,-2.6133,0;8.8666,-3.5644,0;4.4323,-4.4792,0;3.7873,-2.0602,0;2.8483,1.7924,0;3.5017,-6.8459,0;9.7672,-2.2908,0;10.0347,-3.1145,0;5.7059,-5.3798,0;3.2861,-3.5373,0;1.6772,-3.6562,0;
Duplicates	ChEBI194214_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194214_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194214_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194214_p0.sdf