CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8836_p0 (3956)

Formula C₂₁H₂₁NO₆

MW 383.4

InChIKey XRBIHOLQAKITPP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 28

Number_Rings 6

Number_Bonds 54

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 7

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.78

logP 3.0274

PSA 58.62

MR 101.934

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -129.3485

PM7_Total_Energy_ev -4817.71596

PM7_Electronic_Energy_ev -40387.90666

PM7_Dipole_Debye 1.2861

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.63

PM7_LUMO_Energy_ev -0.183

PM7_COSMO_Area_square_ang 357.83

PM7_COSMO_Volue_cubic_ang 426.09

PM7_Electron_Affinity_ev 0.183

PM7_Ionization_Energy_ev 8.63

PM7_Energy_Gap_ev 8.447

PM7_Global_Hardness_ev 4.2235

PM7_Global_Softness_ev 0.23677045104770925

PM7_Chemical_Potential_ev -4.4065

PM7_Electronigativity_ev 4.4065

PM7_Back_Donation_Energy_ev -1.055875

PM7_Electrophilicity_ev 2.2987146028175682

OPENEYE_Name (1~{R},13~{R},14~{R},24~{S})-24-methoxy-13-methyl-5,7,19,21,25-pentaoxa-13-azahexacyclo[12.11.0.0^{2,10}.0^{4,8}.0^{15,23}.0^{18,22}]pentacosa-2,4(8),9,15(23),16,18(22)-hexaene

SMILES c1cc2c(c3c1C4C(c5cc6c(cc5CCN4C)OCO6)OC3OC)OCO2

Canonical_SMILES CO[C@H]1O[C@@H]2c3cc4OCOc4cc3CCN([C@@H]2c2c1c1OCOc1cc2)C

InChI 1/C21H21NO6/c1-22-6-5-11-7-15-16(26-9-25-15)8-13(11)19-18(22)12-3-4-14-20(27-10-24-14)17(12)21(23-2)28-19/h3-4,7-8,18-19,21H,5-6,9-10H2,1-2H3

InChI_3D 1S/C21H21NO6/c1-22-6-5-11-7-15-16(26-9-25-15)8-13(11)19-18(22)12-3-4-14-20(27-10-24-14)17(12)21(23-2)28-19/h3-4,7-8,18-19,21H,5-6,9-10H2,1-2H3/t18-,19-,21+/m1/s1

AuxInfo 1/0/N:20,21,1,2,13,14,3,4,16,15,6,5,7,9,10,11,8,17,18,12,19,22,28,23,24,25,26,27/rA:49cCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;d4s6;d5;s2;s3;s4d10;s8d9;s6;s13;;;s5;s7s17;s8;;;s14s17s20;s9s15;s10s16;s11s16;s12s15;s18s19;s19s21;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;-.5,-.866,0;3.634,3.303,0;4.0791,1.3531,0;1,0,0;2.901,2.6228,0;3.1235,1.6479,0;1.5,-.866,0;0,-1.7321,0;4.5896,3.0082,0;4.8121,2.0333,0;1,-1.7321,0;2,3.0567,0;1.099,2.6228,0;.5,-3.2709,0;6.2011,2.8632,0;1.5,.866,0;2.5,.866,0;2.5,-.866,0;-.8296,1.2584,0;4.3794,-1.5501,0;.8765,1.6479,0;-.309,-2.6831,0;5.448,3.5211,0;5.8081,1.9436,0;1.309,-2.6831,0;3,0,0;3.4397,-1.208,0;-.25,.433,0;-1,-.866,0;3.5228,3.7904,0;4.1903,.8656,0;1.6883,3.4476,0;2.3117,3.4476,0;.599,2.6228,0;.9878,3.1102,0;.8346,-3.6425,0;.1654,-3.6425,0;6.4889,3.272,0;6.6378,2.6197,0;1.7169,1.3165,0;2.25,.433,0;2.4132,-1.3584,0;-.9409,1.7459,0;-.7184,.771,0;-1.3171,1.1472,0;4.5504,-1.0802,0;4.2084,-2.0199,0;4.8492,-1.7211,0;

Duplicates ChEBI8836_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8836_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8836_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8836_p0.sdf

Formula	C₂₁H₂₁NO₆
MW	383.4
InChIKey	XRBIHOLQAKITPP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	28
Number_Rings	6
Number_Bonds	54
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	7
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.78
logP	3.0274
PSA	58.62
MR	101.934
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-129.3485
PM7_Total_Energy_ev	-4817.71596
PM7_Electronic_Energy_ev	-40387.90666
PM7_Dipole_Debye	1.2861
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.63
PM7_LUMO_Energy_ev	-0.183
PM7_COSMO_Area_square_ang	357.83
PM7_COSMO_Volue_cubic_ang	426.09
PM7_Electron_Affinity_ev	0.183
PM7_Ionization_Energy_ev	8.63
PM7_Energy_Gap_ev	8.447
PM7_Global_Hardness_ev	4.2235
PM7_Global_Softness_ev	0.23677045104770925
PM7_Chemical_Potential_ev	-4.4065
PM7_Electronigativity_ev	4.4065
PM7_Back_Donation_Energy_ev	-1.055875
PM7_Electrophilicity_ev	2.2987146028175682
OPENEYE_Name	(1~{R},13~{R},14~{R},24~{S})-24-methoxy-13-methyl-5,7,19,21,25-pentaoxa-13-azahexacyclo[12.11.0.0^{2,10}.0^{4,8}.0^{15,23}.0^{18,22}]pentacosa-2,4(8),9,15(23),16,18(22)-hexaene
SMILES	c1cc2c(c3c1C4C(c5cc6c(cc5CCN4C)OCO6)OC3OC)OCO2
Canonical_SMILES	CO[C@H]1O[C@@H]2c3cc4OCOc4cc3CCN([C@@H]2c2c1c1OCOc1cc2)C
InChI	1/C21H21NO6/c1-22-6-5-11-7-15-16(26-9-25-15)8-13(11)19-18(22)12-3-4-14-20(27-10-24-14)17(12)21(23-2)28-19/h3-4,7-8,18-19,21H,5-6,9-10H2,1-2H3
InChI_3D	1S/C21H21NO6/c1-22-6-5-11-7-15-16(26-9-25-15)8-13(11)19-18(22)12-3-4-14-20(27-10-24-14)17(12)21(23-2)28-19/h3-4,7-8,18-19,21H,5-6,9-10H2,1-2H3/t18-,19-,21+/m1/s1
AuxInfo	1/0/N:20,21,1,2,13,14,3,4,16,15,6,5,7,9,10,11,8,17,18,12,19,22,28,23,24,25,26,27/rA:49cCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;d4s6;d5;s2;s3;s4d10;s8d9;s6;s13;;;s5;s7s17;s8;;;s14s17s20;s9s15;s10s16;s11s16;s12s15;s18s19;s19s21;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;-.5,-.866,0;3.634,3.303,0;4.0791,1.3531,0;1,0,0;2.901,2.6228,0;3.1235,1.6479,0;1.5,-.866,0;0,-1.7321,0;4.5896,3.0082,0;4.8121,2.0333,0;1,-1.7321,0;2,3.0567,0;1.099,2.6228,0;.5,-3.2709,0;6.2011,2.8632,0;1.5,.866,0;2.5,.866,0;2.5,-.866,0;-.8296,1.2584,0;4.3794,-1.5501,0;.8765,1.6479,0;-.309,-2.6831,0;5.448,3.5211,0;5.8081,1.9436,0;1.309,-2.6831,0;3,0,0;3.4397,-1.208,0;-.25,.433,0;-1,-.866,0;3.5228,3.7904,0;4.1903,.8656,0;1.6883,3.4476,0;2.3117,3.4476,0;.599,2.6228,0;.9878,3.1102,0;.8346,-3.6425,0;.1654,-3.6425,0;6.4889,3.272,0;6.6378,2.6197,0;1.7169,1.3165,0;2.25,.433,0;2.4132,-1.3584,0;-.9409,1.7459,0;-.7184,.771,0;-1.3171,1.1472,0;4.5504,-1.0802,0;4.2084,-2.0199,0;4.8492,-1.7211,0;
Duplicates	ChEBI8836_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8836_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8836_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8836_p0.sdf