CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194214_p7 (107497)

Formula C₂₂H₂₉N₅O₅

MW 443.5

InChIKey DDCLBYSFIHXSIU-ZLYQWSFBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 64

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 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 0.21

logP 0.566

PSA 168.03

MR 122.299

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -183.32517

PM7_Total_Energy_ev -5502.22806

PM7_Electronic_Energy_ev -51086.05103

PM7_Dipole_Debye 8.39111

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.354

PM7_LUMO_Energy_ev -0.083

PM7_COSMO_Area_square_ang 410.78

PM7_COSMO_Volue_cubic_ang 542.51

PM7_Electron_Affinity_ev 0.083

PM7_Ionization_Energy_ev 8.354

PM7_Energy_Gap_ev 8.271

PM7_Global_Hardness_ev 4.1355

PM7_Global_Softness_ev 0.24180872929512756

PM7_Chemical_Potential_ev -4.2185

PM7_Electronigativity_ev 4.2185

PM7_Back_Donation_Energy_ev -1.033875

PM7_Electrophilicity_ev 2.1515829101680572

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

SMILES c1ccc2c(c1)c(c[nH]2)CC(C(=O)[O-])NC(=O)C(CCCC[NH3+])NC(=O)C3CCC(=O)N3

Canonical_SMILES [NH3+]CCCC[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/h23,25-27H

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)/p+1/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:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;/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;.0678,-7.6608,0;.8414,-5.5049,0;2.1527,-3.5018,0;4.2628,-1.9057,0;.9806,-8.069,0;1.65,-7.3241,0;1.1504,-6.456,0;3.0028,-1.2636,0;-.7005,-4.4287,0;-1.6516,-4.7376,0;.2506,-4.1197,0;-2.6026,-5.0466,0;1.2016,-3.8107,0;3.3117,-2.2146,0;2.6938,1.3169,0;.1679,-6.6655,0;-3.5537,-5.3556,0;1.5106,-4.7618,0;2.3607,-2.5236,0;-.7975,-8.1621,0;-.1367,-5.2969,0;2.8958,-4.1709,0;5.0059,-2.5748,0;4.4708,-.9275,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;1.3852,-8.3628,0;.7303,-8.5018,0;2.0547,-7.0304,0;1.9846,-7.6956,0;1.6073,-6.2529,0;2.5272,-1.4181,0;3.4783,-1.1091,0;-.855,-3.9531,0;-.546,-4.9042,0;-1.8061,-4.2621,0;-1.4971,-5.2132,0;.0961,-3.6442,0;.4051,-4.5952,0;-2.7571,-4.5711,0;-2.4482,-5.5221,0;1.0472,-3.3352,0;3.4662,-2.6902,0;2.8483,1.7924,0;-.2045,-6.3318,0;-3.7082,-4.88,0;-3.3992,-5.8311,0;1.9997,-4.8658,0;1.9891,-2.189,0;-4.0293,-5.5101,0;

Duplicates ChEBI194214_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194214_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194214_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194214_p7.sdf

Formula	C₂₂H₂₉N₅O₅
MW	443.5
InChIKey	DDCLBYSFIHXSIU-ZLYQWSFBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	64
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	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	0.21
logP	0.566
PSA	168.03
MR	122.299
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-183.32517
PM7_Total_Energy_ev	-5502.22806
PM7_Electronic_Energy_ev	-51086.05103
PM7_Dipole_Debye	8.39111
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.354
PM7_LUMO_Energy_ev	-0.083
PM7_COSMO_Area_square_ang	410.78
PM7_COSMO_Volue_cubic_ang	542.51
PM7_Electron_Affinity_ev	0.083
PM7_Ionization_Energy_ev	8.354
PM7_Energy_Gap_ev	8.271
PM7_Global_Hardness_ev	4.1355
PM7_Global_Softness_ev	0.24180872929512756
PM7_Chemical_Potential_ev	-4.2185
PM7_Electronigativity_ev	4.2185
PM7_Back_Donation_Energy_ev	-1.033875
PM7_Electrophilicity_ev	2.1515829101680572
OPENEYE_Name	(2~{S})-2-[[(2~{S})-6-azaniumyl-2-[[(2~{S})-5-oxopyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-(1~{H}-indol-3-yl)propanoate
SMILES	c1ccc2c(c1)c(c[nH]2)CC(C(=O)[O-])NC(=O)C(CCCC[NH3+])NC(=O)C3CCC(=O)N3
Canonical_SMILES	[NH3+]CCCC[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/h23,25-27H
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)/p+1/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:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;/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;.0678,-7.6608,0;.8414,-5.5049,0;2.1527,-3.5018,0;4.2628,-1.9057,0;.9806,-8.069,0;1.65,-7.3241,0;1.1504,-6.456,0;3.0028,-1.2636,0;-.7005,-4.4287,0;-1.6516,-4.7376,0;.2506,-4.1197,0;-2.6026,-5.0466,0;1.2016,-3.8107,0;3.3117,-2.2146,0;2.6938,1.3169,0;.1679,-6.6655,0;-3.5537,-5.3556,0;1.5106,-4.7618,0;2.3607,-2.5236,0;-.7975,-8.1621,0;-.1367,-5.2969,0;2.8958,-4.1709,0;5.0059,-2.5748,0;4.4708,-.9275,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;1.3852,-8.3628,0;.7303,-8.5018,0;2.0547,-7.0304,0;1.9846,-7.6956,0;1.6073,-6.2529,0;2.5272,-1.4181,0;3.4783,-1.1091,0;-.855,-3.9531,0;-.546,-4.9042,0;-1.8061,-4.2621,0;-1.4971,-5.2132,0;.0961,-3.6442,0;.4051,-4.5952,0;-2.7571,-4.5711,0;-2.4482,-5.5221,0;1.0472,-3.3352,0;3.4662,-2.6902,0;2.8483,1.7924,0;-.2045,-6.3318,0;-3.7082,-4.88,0;-3.3992,-5.8311,0;1.9997,-4.8658,0;1.9891,-2.189,0;-4.0293,-5.5101,0;
Duplicates	ChEBI194214_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194214_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194214_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194214_p7.sdf