CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181962_s0_p0 (97288)

Formula C₂₂H₄₁NO₇

MW 431.57

InChIKey OOEOVXMORBPOKC-LBOYIXSDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 30

Number_Rings 0

Number_Bonds 70

Rotat_Bonds 23

Unbranched_Chain 8

Chiral_Centers 5

ONatoms 8

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.64

logP 2.9802

PSA 150.31

MR 116.644

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -357.35578

PM7_Total_Energy_ev -5510.55388

PM7_Electronic_Energy_ev -52024.08526

PM7_Dipole_Debye 2.2994

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.115

PM7_LUMO_Energy_ev 0.35

PM7_COSMO_Area_square_ang 443.6

PM7_COSMO_Volue_cubic_ang 586.85

PM7_Electron_Affinity_ev -0.35

PM7_Ionization_Energy_ev 10.115

PM7_Energy_Gap_ev 10.465

PM7_Global_Hardness_ev 5.2325

PM7_Global_Softness_ev 0.19111323459149546

PM7_Chemical_Potential_ev -4.8825

PM7_Electronigativity_ev 4.8825

PM7_Back_Donation_Energy_ev -1.308125

PM7_Electrophilicity_ev 2.2779556856187293

OPENEYE_Name (~{E},2~{S},3~{S},4~{R},5~{S},14~{R})-4-acetoxy-2-amino-3,5,14-trihydroxy-icos-6-enoic acid

SMILES C(=CC(C(C(C(C(=O)O)N)O)OC(=O)C)O)CCCCCCC(CCCCCC)O

Canonical_SMILES CCCCCC[C@H](CCCCCC/C=C/[C@@H]([C@H]([C@H]([C@@H](C(=O)O)N)O)OC(=O)C)O)O

InChI 1/C22H41NO7/c1-3-4-5-10-13-17(25)14-11-8-6-7-9-12-15-18(26)21(30-16(2)24)20(27)19(23)22(28)29/h12,15,17-21,25-27H,3-11,13-14,23H2,1-2H3,(H,28,29)/f/h28H

InChI_3D 1S/C22H41NO7/c1-3-4-5-10-13-17(25)14-11-8-6-7-9-12-15-18(26)21(30-16(2)24)20(27)19(23)22(28)29/h12,15,17-21,25-27H,3-11,13-14,23H2,1-2H3,(H,28,29)/b15-12+/t17-,18+,19+,20+,21-/m1/s1

AuxInfo 1/1/N:6,5,8,10,12,11,9,13,7,14,15,1,16,17,2,3,20,18,19,22,21,4,23,24,28,27,29,25,26,30/E:(28,29)/F:6,5,8,10,12,11,9,13,7,14,15,1,16,17,2,3,20,18,19,22,21,4,23,24,28,27,29,26,25,30/rA:71cCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s3;;s1;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s2;s4;s16s17;s18;s19s21;s19;d3;d4;s4;s18;s20;s22;s3s21;s1;s2;s5;s5;s5;s6;s6;s6;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;s23;s26;s27;s28;s29;/rC:;-.5,-.866,0;.866,-2.9641,0;2.0981,.634,0;1.366,-3.8301,0;-6.5,11.2583,0;-.5,.866,0;-6,10.3923,0;-1,1.7321,0;-5.5,9.5263,0;-1.5,2.5981,0;-5,8.6603,0;-2,3.4641,0;-4.5,7.7942,0;-2.5,4.3301,0;-4,6.9282,0;-3,5.1962,0;0,-1.7321,0;2.5981,-.2321,0;-3.5,6.0622,0;.866,-1.2321,0;1.7321,-.7321,0;3.4641,.2679,0;-.134,-2.9641,0;1.0981,.634,0;2.5981,1.5,0;-.866,-2.2321,0;-4.366,5.5622,0;2.2321,-1.5981,0;1.366,-2.0981,0;.5,0,0;-1,-.866,0;.933,-4.0801,0;1.799,-3.5801,0;1.616,-4.2631,0;-6.067,11.5083,0;-6.933,11.0083,0;-6.75,11.6913,0;-.067,1.116,0;-.933,.616,0;-6.433,10.1423,0;-5.567,10.6423,0;-.567,1.9821,0;-1.433,1.4821,0;-5.933,9.2763,0;-5.067,9.7763,0;-1.067,2.8481,0;-1.933,2.3481,0;-5.433,8.4103,0;-4.567,8.9103,0;-1.567,3.7141,0;-2.433,3.2141,0;-4.933,7.5442,0;-4.067,8.0442,0;-2.067,4.5801,0;-2.933,4.0801,0;-4.433,6.6782,0;-3.567,7.1782,0;-2.567,5.4462,0;-3.433,4.9462,0;.25,-2.1651,0;2.8481,-.6651,0;-3.067,6.3122,0;.616,-.799,0;1.4821,-.299,0;3.8971,.0179,0;3.4641,.7679,0;2.3481,1.933,0;-1.299,-1.9821,0;-4.799,5.8122,0;2.7321,-1.5981,0;

Duplicates ChEBI181962_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181962_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181962_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181962_s0_p0.sdf

Formula	C₂₂H₄₁NO₇
MW	431.57
InChIKey	OOEOVXMORBPOKC-LBOYIXSDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	30
Number_Rings	0
Number_Bonds	70
Rotat_Bonds	23
Unbranched_Chain	8
Chiral_Centers	5
ONatoms	8
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.64
logP	2.9802
PSA	150.31
MR	116.644
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-357.35578
PM7_Total_Energy_ev	-5510.55388
PM7_Electronic_Energy_ev	-52024.08526
PM7_Dipole_Debye	2.2994
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.115
PM7_LUMO_Energy_ev	0.35
PM7_COSMO_Area_square_ang	443.6
PM7_COSMO_Volue_cubic_ang	586.85
PM7_Electron_Affinity_ev	-0.35
PM7_Ionization_Energy_ev	10.115
PM7_Energy_Gap_ev	10.465
PM7_Global_Hardness_ev	5.2325
PM7_Global_Softness_ev	0.19111323459149546
PM7_Chemical_Potential_ev	-4.8825
PM7_Electronigativity_ev	4.8825
PM7_Back_Donation_Energy_ev	-1.308125
PM7_Electrophilicity_ev	2.2779556856187293
OPENEYE_Name	(~{E},2~{S},3~{S},4~{R},5~{S},14~{R})-4-acetoxy-2-amino-3,5,14-trihydroxy-icos-6-enoic acid
SMILES	C(=CC(C(C(C(C(=O)O)N)O)OC(=O)C)O)CCCCCCC(CCCCCC)O
Canonical_SMILES	CCCCCC[C@H](CCCCCC/C=C/[C@@H]([C@H]([C@H]([C@@H](C(=O)O)N)O)OC(=O)C)O)O
InChI	1/C22H41NO7/c1-3-4-5-10-13-17(25)14-11-8-6-7-9-12-15-18(26)21(30-16(2)24)20(27)19(23)22(28)29/h12,15,17-21,25-27H,3-11,13-14,23H2,1-2H3,(H,28,29)/f/h28H
InChI_3D	1S/C22H41NO7/c1-3-4-5-10-13-17(25)14-11-8-6-7-9-12-15-18(26)21(30-16(2)24)20(27)19(23)22(28)29/h12,15,17-21,25-27H,3-11,13-14,23H2,1-2H3,(H,28,29)/b15-12+/t17-,18+,19+,20+,21-/m1/s1
AuxInfo	1/1/N:6,5,8,10,12,11,9,13,7,14,15,1,16,17,2,3,20,18,19,22,21,4,23,24,28,27,29,25,26,30/E:(28,29)/F:6,5,8,10,12,11,9,13,7,14,15,1,16,17,2,3,20,18,19,22,21,4,23,24,28,27,29,26,25,30/rA:71cCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s3;;s1;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s2;s4;s16s17;s18;s19s21;s19;d3;d4;s4;s18;s20;s22;s3s21;s1;s2;s5;s5;s5;s6;s6;s6;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;s23;s26;s27;s28;s29;/rC:;-.5,-.866,0;.866,-2.9641,0;2.0981,.634,0;1.366,-3.8301,0;-6.5,11.2583,0;-.5,.866,0;-6,10.3923,0;-1,1.7321,0;-5.5,9.5263,0;-1.5,2.5981,0;-5,8.6603,0;-2,3.4641,0;-4.5,7.7942,0;-2.5,4.3301,0;-4,6.9282,0;-3,5.1962,0;0,-1.7321,0;2.5981,-.2321,0;-3.5,6.0622,0;.866,-1.2321,0;1.7321,-.7321,0;3.4641,.2679,0;-.134,-2.9641,0;1.0981,.634,0;2.5981,1.5,0;-.866,-2.2321,0;-4.366,5.5622,0;2.2321,-1.5981,0;1.366,-2.0981,0;.5,0,0;-1,-.866,0;.933,-4.0801,0;1.799,-3.5801,0;1.616,-4.2631,0;-6.067,11.5083,0;-6.933,11.0083,0;-6.75,11.6913,0;-.067,1.116,0;-.933,.616,0;-6.433,10.1423,0;-5.567,10.6423,0;-.567,1.9821,0;-1.433,1.4821,0;-5.933,9.2763,0;-5.067,9.7763,0;-1.067,2.8481,0;-1.933,2.3481,0;-5.433,8.4103,0;-4.567,8.9103,0;-1.567,3.7141,0;-2.433,3.2141,0;-4.933,7.5442,0;-4.067,8.0442,0;-2.067,4.5801,0;-2.933,4.0801,0;-4.433,6.6782,0;-3.567,7.1782,0;-2.567,5.4462,0;-3.433,4.9462,0;.25,-2.1651,0;2.8481,-.6651,0;-3.067,6.3122,0;.616,-.799,0;1.4821,-.299,0;3.8971,.0179,0;3.4641,.7679,0;2.3481,1.933,0;-1.299,-1.9821,0;-4.799,5.8122,0;2.7321,-1.5981,0;
Duplicates	ChEBI181962_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181962_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181962_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181962_s0_p0.sdf