CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189343_s0 (103586)

Formula C₂₁H₃₆N₂O₆

MW 412.53

InChIKey XMRSQXUAYNXWEE-PDJAEHLQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 29

Number_Rings 1

Number_Bonds 65

Rotat_Bonds 19

Unbranched_Chain 5

Chiral_Centers 3

ONatoms 8

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.13

logP 1.6332

PSA 128.26

MR 110.123

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -268.11457

PM7_Total_Energy_ev -5209.87655

PM7_Electronic_Energy_ev -45703.56135

PM7_Dipole_Debye 5.27021

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.77

PM7_LUMO_Energy_ev 0.018

PM7_COSMO_Area_square_ang 445.7

PM7_COSMO_Volue_cubic_ang 538.73

PM7_Electron_Affinity_ev -0.018

PM7_Ionization_Energy_ev 9.77

PM7_Energy_Gap_ev 9.788

PM7_Global_Hardness_ev 4.894

PM7_Global_Softness_ev 0.2043318348998774

PM7_Chemical_Potential_ev -4.876

PM7_Electronigativity_ev 4.876

PM7_Back_Donation_Energy_ev -1.2235

PM7_Electrophilicity_ev 2.4290331017572537

OPENEYE_Name ~{N}-[(1~{S})-1-(hydroxymethyl)-2-[[(1~{S})-1-[(2~{R})-2-(hydroxymethyl)oxirane-2-carbonyl]-3-methyl-but-3-enyl]amino]-2-oxo-ethyl]-7-methyl-octanamide

SMILES C=C(C)CC(C(=O)C1(CO1)CO)NC(=O)C(CO)NC(=O)CCCCCC(C)C

Canonical_SMILES OC[C@@H](C(=O)N[C@H](C(=O)[C@@]1(CO)CO1)CC(=C)C)NC(=O)CCCCCC(C)C

InChI 1/C21H36N2O6/c1-14(2)8-6-5-7-9-18(26)22-17(11-24)20(28)23-16(10-15(3)4)19(27)21(12-25)13-29-21/h14,16-17,24-25H,3,5-13H2,1-2,4H3,(H,22,26)(H,23,28)/f/h22-23H

InChI_3D 1S/C21H36N2O6/c1-14(2)8-6-5-7-9-18(26)22-17(11-24)20(28)23-16(10-15(3)4)19(27)21(12-25)13-29-21/h14,16-17,24-25H,3,5-13H2,1-2,4H3,(H,22,26)(H,23,28)/t16-,17-,21+/m0/s1

AuxInfo 1/1/N:9,10,1,8,15,16,14,17,12,11,18,13,6,21,2,19,20,4,3,5,7,23,22,29,28,25,24,26,27/E:(1,2)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s3s6;s2;;;s2;s4;s7;s12;s14;s15;s16;;s3s11;s5s18;s9s10s17;s5s19;s4s20;d3;d4;d5;s6s7;s13;s18;s1;s1;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s28;s29;/rC:5.1766,-1.2473,0;4.2367,-1.5887,0;1.9399,.3413,0;3.0596,3.7971,0;3.0075,1.4035,0;;1,0,0;4.0623,-2.5734,0;-2.1772,6.8916,0;-2.2994,8.3005,0;3.4711,-.9453,0;2.2941,4.4405,0;1.3033,-1.7235,0;1.5285,5.0838,0;.7629,5.7271,0;-.0027,6.3705,0;-.7683,7.0138,0;4.2942,2.9347,0;2.7055,-.302,0;3.6509,2.1691,0;-1.5338,7.6572,0;3.3489,.4636,0;2.8853,2.8124,0;2.1143,1.326,0;3.9996,4.1385,0;2.0228,1.5779,0;.5,.8682,0;1.4766,-2.7084,0;4.9375,3.7003,0;5.2638,-.755,0;5.5594,-1.569,0;-.0866,-.4924,0;-.47,.1707,0;4.5547,-2.6605,0;3.57,-2.4862,0;3.9751,-3.0657,0;-1.7944,6.5699,0;-2.56,7.2133,0;-2.4988,6.5088,0;-2.6211,7.9177,0;-2.6822,8.6222,0;-1.9777,8.6833,0;3.1494,-1.3281,0;3.7928,-.5626,0;2.6157,4.8233,0;1.9724,4.0577,0;.8108,-1.8102,0;1.7957,-1.6369,0;1.2068,4.701,0;1.8502,5.4666,0;.4412,5.3444,0;1.0846,6.1099,0;-.3243,5.9877,0;.319,6.7533,0;-1.0899,6.631,0;-.4466,7.3966,0;4.677,2.613,0;3.9114,3.2563,0;2.3838,-.6848,0;4.0337,1.8474,0;-1.2122,8.04,0;3.8412,.3764,0;2.4153,2.6418,0;1.0934,-3.0296,0;5.4299,3.6131,0;

Duplicates ChEBI189343_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189343_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189343_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189343_s0.sdf

Formula	C₂₁H₃₆N₂O₆
MW	412.53
InChIKey	XMRSQXUAYNXWEE-PDJAEHLQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	29
Number_Rings	1
Number_Bonds	65
Rotat_Bonds	19
Unbranched_Chain	5
Chiral_Centers	3
ONatoms	8
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.13
logP	1.6332
PSA	128.26
MR	110.123
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-268.11457
PM7_Total_Energy_ev	-5209.87655
PM7_Electronic_Energy_ev	-45703.56135
PM7_Dipole_Debye	5.27021
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.77
PM7_LUMO_Energy_ev	0.018
PM7_COSMO_Area_square_ang	445.7
PM7_COSMO_Volue_cubic_ang	538.73
PM7_Electron_Affinity_ev	-0.018
PM7_Ionization_Energy_ev	9.77
PM7_Energy_Gap_ev	9.788
PM7_Global_Hardness_ev	4.894
PM7_Global_Softness_ev	0.2043318348998774
PM7_Chemical_Potential_ev	-4.876
PM7_Electronigativity_ev	4.876
PM7_Back_Donation_Energy_ev	-1.2235
PM7_Electrophilicity_ev	2.4290331017572537
OPENEYE_Name	~{N}-[(1~{S})-1-(hydroxymethyl)-2-[[(1~{S})-1-[(2~{R})-2-(hydroxymethyl)oxirane-2-carbonyl]-3-methyl-but-3-enyl]amino]-2-oxo-ethyl]-7-methyl-octanamide
SMILES	C=C(C)CC(C(=O)C1(CO1)CO)NC(=O)C(CO)NC(=O)CCCCCC(C)C
Canonical_SMILES	OC[C@@H](C(=O)N[C@H](C(=O)[C@@]1(CO)CO1)CC(=C)C)NC(=O)CCCCCC(C)C
InChI	1/C21H36N2O6/c1-14(2)8-6-5-7-9-18(26)22-17(11-24)20(28)23-16(10-15(3)4)19(27)21(12-25)13-29-21/h14,16-17,24-25H,3,5-13H2,1-2,4H3,(H,22,26)(H,23,28)/f/h22-23H
InChI_3D	1S/C21H36N2O6/c1-14(2)8-6-5-7-9-18(26)22-17(11-24)20(28)23-16(10-15(3)4)19(27)21(12-25)13-29-21/h14,16-17,24-25H,3,5-13H2,1-2,4H3,(H,22,26)(H,23,28)/t16-,17-,21+/m0/s1
AuxInfo	1/1/N:9,10,1,8,15,16,14,17,12,11,18,13,6,21,2,19,20,4,3,5,7,23,22,29,28,25,24,26,27/E:(1,2)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s3s6;s2;;;s2;s4;s7;s12;s14;s15;s16;;s3s11;s5s18;s9s10s17;s5s19;s4s20;d3;d4;d5;s6s7;s13;s18;s1;s1;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s28;s29;/rC:5.1766,-1.2473,0;4.2367,-1.5887,0;1.9399,.3413,0;3.0596,3.7971,0;3.0075,1.4035,0;;1,0,0;4.0623,-2.5734,0;-2.1772,6.8916,0;-2.2994,8.3005,0;3.4711,-.9453,0;2.2941,4.4405,0;1.3033,-1.7235,0;1.5285,5.0838,0;.7629,5.7271,0;-.0027,6.3705,0;-.7683,7.0138,0;4.2942,2.9347,0;2.7055,-.302,0;3.6509,2.1691,0;-1.5338,7.6572,0;3.3489,.4636,0;2.8853,2.8124,0;2.1143,1.326,0;3.9996,4.1385,0;2.0228,1.5779,0;.5,.8682,0;1.4766,-2.7084,0;4.9375,3.7003,0;5.2638,-.755,0;5.5594,-1.569,0;-.0866,-.4924,0;-.47,.1707,0;4.5547,-2.6605,0;3.57,-2.4862,0;3.9751,-3.0657,0;-1.7944,6.5699,0;-2.56,7.2133,0;-2.4988,6.5088,0;-2.6211,7.9177,0;-2.6822,8.6222,0;-1.9777,8.6833,0;3.1494,-1.3281,0;3.7928,-.5626,0;2.6157,4.8233,0;1.9724,4.0577,0;.8108,-1.8102,0;1.7957,-1.6369,0;1.2068,4.701,0;1.8502,5.4666,0;.4412,5.3444,0;1.0846,6.1099,0;-.3243,5.9877,0;.319,6.7533,0;-1.0899,6.631,0;-.4466,7.3966,0;4.677,2.613,0;3.9114,3.2563,0;2.3838,-.6848,0;4.0337,1.8474,0;-1.2122,8.04,0;3.8412,.3764,0;2.4153,2.6418,0;1.0934,-3.0296,0;5.4299,3.6131,0;
Duplicates	ChEBI189343_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189343_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189343_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189343_s0.sdf