CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5858_s0_p7 (2539)

Formula C₂₂H₃₄NO₄

MW 376.51

InChIKey MRVMMDQTZLIFLF-URJLYIJENA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 65

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 9

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.34

logP 0.9635

PSA 60.2

MR 103.73

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 3.80896

PM7_Total_Energy_ev -4521.1952

PM7_Electronic_Energy_ev -43038.96822

PM7_Dipole_Debye 26.2817

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.913

PM7_LUMO_Energy_ev -4.113

PM7_COSMO_Area_square_ang 358.24

PM7_COSMO_Volue_cubic_ang 470.06

PM7_Electron_Affinity_ev 4.113

PM7_Ionization_Energy_ev 11.913

PM7_Energy_Gap_ev 7.8

PM7_Global_Hardness_ev 3.9

PM7_Global_Softness_ev 0.2564102564102564

PM7_Chemical_Potential_ev -8.013

PM7_Electronigativity_ev 8.013

PM7_Back_Donation_Energy_ev -0.975

PM7_Electrophilicity_ev 8.231816538461539

OPENEYE_Name [(1~{S},2~{S},5~{S},6~{R},9~{S},12~{S},15~{R},16~{S},19~{S})-16-hydroxy-1,5,15-trimethyl-14-oxo-8,13-dioxapentacyclo[10.6.1.0^{2,10}.0^{5,9}.0^{15,19}]nonadec-10-en-6-yl]-dimethyl-ammonium

SMILES C1=C2C(CCC3(C2OCC3[NH+](C)C)C)C4(CCC(C5(C4C1OC5=O)C)O)C

Canonical_SMILES C[NH+]([C@H]1CO[C@@H]2[C@@]1(C)CC[C@@H]1C2=C[C@H]2[C@H]3[C@@]1(C)CC[C@@H]([C@@]3(C(=O)O2)C)O)C

InChI 1/C22H33NO4/c1-20-9-7-16(24)22(3)17(20)14(27-19(22)25)10-12-13(20)6-8-21(2)15(23(4)5)11-26-18(12)21/h10,13-18,24H,6-9,11H2,1-5H3/p+1/fC22H34NO4/h23H/q+1

InChI_3D 1S/C22H33NO4/c1-20-9-7-16(24)22(3)17(20)14(27-19(22)25)10-12-13(20)6-8-21(2)15(23(4)5)11-26-18(12)21/h10,13-18,24H,6-9,11H2,1-5H3/p+1/t13-,14+,15+,16+,17+,18+,20+,21+,22+/m1/s1

AuxInfo 1/1/N:19,20,18,21,22,4,5,6,7,1,8,2,10,9,13,14,12,11,3,16,17,15,23,27,24,26,25/E:(4,5)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s4;s5;;s1;s2s4;s2;s9;s8;s5;s3s12s14;s7s10s12;s6s11s13;s15;s16;s17;;;s13s21s22;d3;s3s9;s8s11;s14;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s27;s23;/rC:;-.5,-.866,0;2.809,.085,0;-.5,-2.5981,0;2.5,-2.5981,0;-1.5,-2.5981,0;1.5,-2.5981,0;-3.0827,-.5296,0;1.191,.085,0;0,-1.7321,0;-1.5,-.866,0;1.5,-.866,0;-2.9781,-1.5241,0;3,-1.7321,0;2.5,-.866,0;1,-1.7321,0;-2,-1.7321,0;2,-1.7321,0;.125,-3.2476,0;-1,-1.7321,0;-4.1556,-3.16,0;-3.2656,-4.2591,0;-3.1611,-3.2646,0;3.7601,.394,0;2,.6728,0;-2.1691,-.1229,0;3.766,-1.0893,0;-.25,.433,0;-.0302,-2.7691,0;-.5868,-3.0905,0;2.9698,-2.7691,0;2.4132,-3.0905,0;-1.4132,-3.0905,0;-1.9698,-2.7691,0;1.5868,-3.0905,0;1.0302,-2.7691,0;-3.5717,-.6336,0;-3.2372,-.0541,0;1.087,.5741,0;.25,-1.299,0;-1.2966,-.4093,0;1.0109,-.7621,0;-3.4781,-1.5241,0;3.383,-2.0534,0;2.433,-1.9821,0;1.567,-1.4821,0;1.75,-2.1651,0;.558,-3.4976,0;-.308,-2.9976,0;-.125,-3.6806,0;-1,-1.2321,0;-1,-2.2321,0;-.5,-1.7321,0;-4.2079,-3.6573,0;-4.1033,-2.6628,0;-4.6529,-3.1078,0;-2.7683,-4.3113,0;-3.7629,-4.2068,0;-3.3179,-4.7563,0;4.2359,-1.2603,0;-2.6638,-3.3168,0;

Duplicates ChEBI5858_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5858_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5858_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5858_s0_p7.sdf

Formula	C₂₂H₃₄NO₄
MW	376.51
InChIKey	MRVMMDQTZLIFLF-URJLYIJENA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	65
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	9
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.34
logP	0.9635
PSA	60.2
MR	103.73
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	3.80896
PM7_Total_Energy_ev	-4521.1952
PM7_Electronic_Energy_ev	-43038.96822
PM7_Dipole_Debye	26.2817
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.913
PM7_LUMO_Energy_ev	-4.113
PM7_COSMO_Area_square_ang	358.24
PM7_COSMO_Volue_cubic_ang	470.06
PM7_Electron_Affinity_ev	4.113
PM7_Ionization_Energy_ev	11.913
PM7_Energy_Gap_ev	7.8
PM7_Global_Hardness_ev	3.9
PM7_Global_Softness_ev	0.2564102564102564
PM7_Chemical_Potential_ev	-8.013
PM7_Electronigativity_ev	8.013
PM7_Back_Donation_Energy_ev	-0.975
PM7_Electrophilicity_ev	8.231816538461539
OPENEYE_Name	[(1~{S},2~{S},5~{S},6~{R},9~{S},12~{S},15~{R},16~{S},19~{S})-16-hydroxy-1,5,15-trimethyl-14-oxo-8,13-dioxapentacyclo[10.6.1.0^{2,10}.0^{5,9}.0^{15,19}]nonadec-10-en-6-yl]-dimethyl-ammonium
SMILES	C1=C2C(CCC3(C2OCC3[NH+](C)C)C)C4(CCC(C5(C4C1OC5=O)C)O)C
Canonical_SMILES	C[NH+]([C@H]1CO[C@@H]2[C@@]1(C)CC[C@@H]1C2=C[C@H]2[C@H]3[C@@]1(C)CC[C@@H]([C@@]3(C(=O)O2)C)O)C
InChI	1/C22H33NO4/c1-20-9-7-16(24)22(3)17(20)14(27-19(22)25)10-12-13(20)6-8-21(2)15(23(4)5)11-26-18(12)21/h10,13-18,24H,6-9,11H2,1-5H3/p+1/fC22H34NO4/h23H/q+1
InChI_3D	1S/C22H33NO4/c1-20-9-7-16(24)22(3)17(20)14(27-19(22)25)10-12-13(20)6-8-21(2)15(23(4)5)11-26-18(12)21/h10,13-18,24H,6-9,11H2,1-5H3/p+1/t13-,14+,15+,16+,17+,18+,20+,21+,22+/m1/s1
AuxInfo	1/1/N:19,20,18,21,22,4,5,6,7,1,8,2,10,9,13,14,12,11,3,16,17,15,23,27,24,26,25/E:(4,5)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s4;s5;;s1;s2s4;s2;s9;s8;s5;s3s12s14;s7s10s12;s6s11s13;s15;s16;s17;;;s13s21s22;d3;s3s9;s8s11;s14;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s27;s23;/rC:;-.5,-.866,0;2.809,.085,0;-.5,-2.5981,0;2.5,-2.5981,0;-1.5,-2.5981,0;1.5,-2.5981,0;-3.0827,-.5296,0;1.191,.085,0;0,-1.7321,0;-1.5,-.866,0;1.5,-.866,0;-2.9781,-1.5241,0;3,-1.7321,0;2.5,-.866,0;1,-1.7321,0;-2,-1.7321,0;2,-1.7321,0;.125,-3.2476,0;-1,-1.7321,0;-4.1556,-3.16,0;-3.2656,-4.2591,0;-3.1611,-3.2646,0;3.7601,.394,0;2,.6728,0;-2.1691,-.1229,0;3.766,-1.0893,0;-.25,.433,0;-.0302,-2.7691,0;-.5868,-3.0905,0;2.9698,-2.7691,0;2.4132,-3.0905,0;-1.4132,-3.0905,0;-1.9698,-2.7691,0;1.5868,-3.0905,0;1.0302,-2.7691,0;-3.5717,-.6336,0;-3.2372,-.0541,0;1.087,.5741,0;.25,-1.299,0;-1.2966,-.4093,0;1.0109,-.7621,0;-3.4781,-1.5241,0;3.383,-2.0534,0;2.433,-1.9821,0;1.567,-1.4821,0;1.75,-2.1651,0;.558,-3.4976,0;-.308,-2.9976,0;-.125,-3.6806,0;-1,-1.2321,0;-1,-2.2321,0;-.5,-1.7321,0;-4.2079,-3.6573,0;-4.1033,-2.6628,0;-4.6529,-3.1078,0;-2.7683,-4.3113,0;-3.7629,-4.2068,0;-3.3179,-4.7563,0;4.2359,-1.2603,0;-2.6638,-3.3168,0;
Duplicates	ChEBI5858_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5858_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5858_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5858_s0_p7.sdf