CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181963_s0 (97290)

Formula C₂₂H₄₁NO₇

MW 431.57

InChIKey LQIHCTVXRQRKEH-ZNVTXRBFNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 30

Number_Rings 0

Number_Bonds 70

Rotat_Bonds 22

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 8

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.33

logP 3.0346

PSA 133.16

MR 116.25

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -380.24988

PM7_Total_Energy_ev -5511.86878

PM7_Electronic_Energy_ev -47241.42566

PM7_Dipole_Debye 3.10443

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.06

PM7_LUMO_Energy_ev 0.386

PM7_COSMO_Area_square_ang 508.52

PM7_COSMO_Volue_cubic_ang 574.34

PM7_Electron_Affinity_ev -0.386

PM7_Ionization_Energy_ev 10.06

PM7_Energy_Gap_ev 10.446

PM7_Global_Hardness_ev 5.223

PM7_Global_Softness_ev 0.19146084625694046

PM7_Chemical_Potential_ev -4.837

PM7_Electronigativity_ev 4.837

PM7_Back_Donation_Energy_ev -1.30575

PM7_Electrophilicity_ev 2.2397634501244497

OPENEYE_Name (2~{S})-3-hydroxy-2-[[(3~{S})-3-[(3~{S},6~{R})-3-hydroxy-6-methyl-octanoyl]oxy-8-methyl-nonanoyl]amino]propanoic acid

SMILES C(=O)(CC(CCCCC(C)C)OC(=O)CC(CCC(C)CC)O)NC(C(=O)O)CO

Canonical_SMILES CC[C@H](CC[C@@H](CC(=O)O[C@H](CC(=O)N[C@H](C(=O)O)CO)CCCCC(C)C)O)C

InChI 1/C22H41NO7/c1-5-16(4)10-11-17(25)12-21(27)30-18(9-7-6-8-15(2)3)13-20(26)23-19(14-24)22(28)29/h15-19,24-25H,5-14H2,1-4H3,(H,23,26)(H,28,29)/f/h23,28H

InChI_3D 1S/C22H41NO7/c1-5-16(4)10-11-17(25)12-21(27)30-18(9-7-6-8-15(2)3)13-20(26)23-19(14-24)22(28)29/h15-19,24-25H,5-14H2,1-4H3,(H,23,26)(H,28,29)/t16-,17+,18+,19+/m1/s1

AuxInfo 1/1/N:4,5,6,7,10,11,12,13,15,14,16,9,8,17,19,20,22,21,18,1,2,3,23,28,29,24,25,26,27,30/E:(2,3)(28,29)/F:4,5,6,7,10,11,12,13,15,14,16,9,8,17,19,20,22,21,18,1,2,3,23,28,29,24,25,27,26,30/E:(2,3)/rA:71cCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2;s4;;s11;s11;;s12;s14;;s3s17;s5s6s13;s7s10s14;s8s15;s9s16;s1s18;d1;d2;d3;s3;s17;s22;s2s21;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s27;s28;s29;/rC:;.7321,-1.7321,0;-.866,2.2321,0;6.7942,-5.232,0;-3.7321,-2.4641,0;-5.0981,-2.8301,0;4.5622,-5.0981,0;-.5,-.866,0;1.5981,-2.2321,0;5.9282,-4.7321,0;-2.5,-4.3301,0;-2,-3.4641,0;-3.366,-3.8301,0;4.1962,-3.7321,0;-1.5,-2.5981,0;3.3301,-3.2321,0;.5,2.5981,0;0,1.7321,0;-4.2321,-3.3301,0;5.0622,-4.2321,0;-1,-1.7321,0;2.4641,-2.7321,0;-.5,.866,0;1,0,0;.7321,-.7321,0;-1.7321,1.7321,0;-.866,3.2321,0;1,3.4641,0;1.9641,-3.5981,0;-.134,-2.2321,0;7.0442,-4.799,0;6.5442,-5.6651,0;7.2272,-5.482,0;-3.299,-2.7141,0;-4.1651,-2.2141,0;-3.4821,-2.0311,0;-4.8481,-2.3971,0;-5.3481,-3.2631,0;-5.5311,-2.5801,0;4.1292,-4.8481,0;4.9952,-5.3481,0;4.3122,-5.5311,0;-.933,-.616,0;-.067,-1.116,0;1.8481,-1.799,0;1.3481,-2.6651,0;5.6782,-5.1651,0;6.1782,-4.299,0;-2.75,-4.7631,0;-2.067,-4.5801,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-3.616,-4.2631,0;-3.116,-3.3971,0;3.9462,-4.1651,0;4.4462,-3.299,0;-1.933,-2.3481,0;-1.067,-2.8481,0;3.5801,-2.799,0;3.0801,-3.6651,0;.067,2.8481,0;.933,2.3481,0;.433,1.4821,0;-4.4821,-3.7631,0;5.3122,-3.799,0;-1.433,-1.4821,0;2.7141,-2.299,0;-1,.866,0;-1.299,3.4821,0;.75,3.8971,0;1.4641,-3.5981,0;

Duplicates ChEBI181963_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181963_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181963_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181963_s0.sdf

Formula	C₂₂H₄₁NO₇
MW	431.57
InChIKey	LQIHCTVXRQRKEH-ZNVTXRBFNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	30
Number_Rings	0
Number_Bonds	70
Rotat_Bonds	22
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	8
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.33
logP	3.0346
PSA	133.16
MR	116.25
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-380.24988
PM7_Total_Energy_ev	-5511.86878
PM7_Electronic_Energy_ev	-47241.42566
PM7_Dipole_Debye	3.10443
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.06
PM7_LUMO_Energy_ev	0.386
PM7_COSMO_Area_square_ang	508.52
PM7_COSMO_Volue_cubic_ang	574.34
PM7_Electron_Affinity_ev	-0.386
PM7_Ionization_Energy_ev	10.06
PM7_Energy_Gap_ev	10.446
PM7_Global_Hardness_ev	5.223
PM7_Global_Softness_ev	0.19146084625694046
PM7_Chemical_Potential_ev	-4.837
PM7_Electronigativity_ev	4.837
PM7_Back_Donation_Energy_ev	-1.30575
PM7_Electrophilicity_ev	2.2397634501244497
OPENEYE_Name	(2~{S})-3-hydroxy-2-[[(3~{S})-3-[(3~{S},6~{R})-3-hydroxy-6-methyl-octanoyl]oxy-8-methyl-nonanoyl]amino]propanoic acid
SMILES	C(=O)(CC(CCCCC(C)C)OC(=O)CC(CCC(C)CC)O)NC(C(=O)O)CO
Canonical_SMILES	CC[C@H](CC[C@@H](CC(=O)O[C@H](CC(=O)N[C@H](C(=O)O)CO)CCCCC(C)C)O)C
InChI	1/C22H41NO7/c1-5-16(4)10-11-17(25)12-21(27)30-18(9-7-6-8-15(2)3)13-20(26)23-19(14-24)22(28)29/h15-19,24-25H,5-14H2,1-4H3,(H,23,26)(H,28,29)/f/h23,28H
InChI_3D	1S/C22H41NO7/c1-5-16(4)10-11-17(25)12-21(27)30-18(9-7-6-8-15(2)3)13-20(26)23-19(14-24)22(28)29/h15-19,24-25H,5-14H2,1-4H3,(H,23,26)(H,28,29)/t16-,17+,18+,19+/m1/s1
AuxInfo	1/1/N:4,5,6,7,10,11,12,13,15,14,16,9,8,17,19,20,22,21,18,1,2,3,23,28,29,24,25,26,27,30/E:(2,3)(28,29)/F:4,5,6,7,10,11,12,13,15,14,16,9,8,17,19,20,22,21,18,1,2,3,23,28,29,24,25,27,26,30/E:(2,3)/rA:71cCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2;s4;;s11;s11;;s12;s14;;s3s17;s5s6s13;s7s10s14;s8s15;s9s16;s1s18;d1;d2;d3;s3;s17;s22;s2s21;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s27;s28;s29;/rC:;.7321,-1.7321,0;-.866,2.2321,0;6.7942,-5.232,0;-3.7321,-2.4641,0;-5.0981,-2.8301,0;4.5622,-5.0981,0;-.5,-.866,0;1.5981,-2.2321,0;5.9282,-4.7321,0;-2.5,-4.3301,0;-2,-3.4641,0;-3.366,-3.8301,0;4.1962,-3.7321,0;-1.5,-2.5981,0;3.3301,-3.2321,0;.5,2.5981,0;0,1.7321,0;-4.2321,-3.3301,0;5.0622,-4.2321,0;-1,-1.7321,0;2.4641,-2.7321,0;-.5,.866,0;1,0,0;.7321,-.7321,0;-1.7321,1.7321,0;-.866,3.2321,0;1,3.4641,0;1.9641,-3.5981,0;-.134,-2.2321,0;7.0442,-4.799,0;6.5442,-5.6651,0;7.2272,-5.482,0;-3.299,-2.7141,0;-4.1651,-2.2141,0;-3.4821,-2.0311,0;-4.8481,-2.3971,0;-5.3481,-3.2631,0;-5.5311,-2.5801,0;4.1292,-4.8481,0;4.9952,-5.3481,0;4.3122,-5.5311,0;-.933,-.616,0;-.067,-1.116,0;1.8481,-1.799,0;1.3481,-2.6651,0;5.6782,-5.1651,0;6.1782,-4.299,0;-2.75,-4.7631,0;-2.067,-4.5801,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-3.616,-4.2631,0;-3.116,-3.3971,0;3.9462,-4.1651,0;4.4462,-3.299,0;-1.933,-2.3481,0;-1.067,-2.8481,0;3.5801,-2.799,0;3.0801,-3.6651,0;.067,2.8481,0;.933,2.3481,0;.433,1.4821,0;-4.4821,-3.7631,0;5.3122,-3.799,0;-1.433,-1.4821,0;2.7141,-2.299,0;-1,.866,0;-1.299,3.4821,0;.75,3.8971,0;1.4641,-3.5981,0;
Duplicates	ChEBI181963_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181963_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181963_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181963_s0.sdf