CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17789 (6633)

Formula C₂₁H₁₇NO₅

MW 363.37

InChIKey JPXUJRDPZQUCNV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 27

Number_Rings 6

Number_Bonds 49

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.9

logP 3.9876

PSA 49.39

MR 103.189

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -76.32081

PM7_Total_Energy_ev -4468.63638

PM7_Electronic_Energy_ev -35363.59964

PM7_Dipole_Debye 2.91518

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.077

PM7_LUMO_Energy_ev -0.86

PM7_COSMO_Area_square_ang 341.53

PM7_COSMO_Volue_cubic_ang 397.76

PM7_Electron_Affinity_ev 0.86

PM7_Ionization_Energy_ev 8.077

PM7_Energy_Gap_ev 7.217

PM7_Global_Hardness_ev 3.6085

PM7_Global_Softness_ev 0.2771234585007621

PM7_Chemical_Potential_ev -4.4685

PM7_Electronigativity_ev 4.4685

PM7_Back_Donation_Energy_ev -0.902125

PM7_Electrophilicity_ev 2.7667302549535817

OPENEYE_Name (24~{R})-15-methoxy-24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.0^{2,10}.0^{4,8}.0^{14,22}.0^{17,21}]tetracosa-1(13),2,4(8),9,11,14,16,21-octaene

SMILES c1cc-2c(c3c1cc4c(c3)OCO4)N(Cc5c2c(cc6c5OCO6)OC)C

Canonical_SMILES COc1cc2OCOc2c2c1c1ccc3c(c1N(C2)C)cc1c(c3)OCO1

InChI 1/C21H17NO5/c1-22-8-14-19(17(23-2)7-18-21(14)27-10-26-18)12-4-3-11-5-15-16(25-9-24-15)6-13(11)20(12)22/h3-7H,8-10H2,1-2H3

InChI_3D 1S/C21H17NO5/c1-22-8-14-19(17(23-2)7-18-21(14)27-10-26-18)12-4-3-11-5-15-16(25-9-24-15)6-13(11)20(12)22/h3-7H,8-10H2,1-2H3

AuxInfo 1/0/N:20,21,1,2,3,4,5,17,18,19,6,8,7,10,12,13,16,14,9,11,15,22,27,23,24,25,26/rA:44cCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;d4s6;s2;s8;s9;s7d8;s3;s4d12;d5;d10s14;s5d9;s10;;;;;s11s17s20;s12s18;s13s18;s14s19;s15s19;s16s21;s1;s2;s3;s4;s5;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;-.5,.866,0;1.5,-.866,0;2.5,.866,0;-2,3.4641,0;1,0,0;1.5,.866,0;0,1.7321,0;-.5,2.5981,0;0,3.4641,0;1,1.732,0;2.5,-.866,0;3,0,0;-1.5,4.3301,0;-.5,4.3301,0;-1.5,2.5981,0;1,3.4641,0;4.0827,-1.2024,0;-1,5.869,0;3.25,2.5981,0;-3,1.7321,0;1.5,2.5981,0;3.1691,-1.6092,0;3.9781,-.2079,0;-1.809,5.2812,0;-.191,5.2812,0;-2,1.7321,0;-.25,-.433,0;-1,.866,0;1.25,-1.299,0;2.75,1.299,0;-2.5,3.4641,0;.9132,3.9565,0;1.4698,3.6351,0;4.5717,-1.0985,0;4.2372,-1.678,0;-1.3346,6.2405,0;-.6654,6.2405,0;3.25,3.0981,0;3.25,2.0981,0;3.75,2.5981,0;-3,1.2321,0;-3,2.2321,0;-3.5,1.7321,0;

Duplicates ChEBI17789

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17789.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17789.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17789.sdf

Formula	C₂₁H₁₇NO₅
MW	363.37
InChIKey	JPXUJRDPZQUCNV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	27
Number_Rings	6
Number_Bonds	49
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.9
logP	3.9876
PSA	49.39
MR	103.189
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-76.32081
PM7_Total_Energy_ev	-4468.63638
PM7_Electronic_Energy_ev	-35363.59964
PM7_Dipole_Debye	2.91518
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.077
PM7_LUMO_Energy_ev	-0.86
PM7_COSMO_Area_square_ang	341.53
PM7_COSMO_Volue_cubic_ang	397.76
PM7_Electron_Affinity_ev	0.86
PM7_Ionization_Energy_ev	8.077
PM7_Energy_Gap_ev	7.217
PM7_Global_Hardness_ev	3.6085
PM7_Global_Softness_ev	0.2771234585007621
PM7_Chemical_Potential_ev	-4.4685
PM7_Electronigativity_ev	4.4685
PM7_Back_Donation_Energy_ev	-0.902125
PM7_Electrophilicity_ev	2.7667302549535817
OPENEYE_Name	(24~{R})-15-methoxy-24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.0^{2,10}.0^{4,8}.0^{14,22}.0^{17,21}]tetracosa-1(13),2,4(8),9,11,14,16,21-octaene
SMILES	c1cc-2c(c3c1cc4c(c3)OCO4)N(Cc5c2c(cc6c5OCO6)OC)C
Canonical_SMILES	COc1cc2OCOc2c2c1c1ccc3c(c1N(C2)C)cc1c(c3)OCO1
InChI	1/C21H17NO5/c1-22-8-14-19(17(23-2)7-18-21(14)27-10-26-18)12-4-3-11-5-15-16(25-9-24-15)6-13(11)20(12)22/h3-7H,8-10H2,1-2H3
InChI_3D	1S/C21H17NO5/c1-22-8-14-19(17(23-2)7-18-21(14)27-10-26-18)12-4-3-11-5-15-16(25-9-24-15)6-13(11)20(12)22/h3-7H,8-10H2,1-2H3
AuxInfo	1/0/N:20,21,1,2,3,4,5,17,18,19,6,8,7,10,12,13,16,14,9,11,15,22,27,23,24,25,26/rA:44cCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;d4s6;s2;s8;s9;s7d8;s3;s4d12;d5;d10s14;s5d9;s10;;;;;s11s17s20;s12s18;s13s18;s14s19;s15s19;s16s21;s1;s2;s3;s4;s5;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;-.5,.866,0;1.5,-.866,0;2.5,.866,0;-2,3.4641,0;1,0,0;1.5,.866,0;0,1.7321,0;-.5,2.5981,0;0,3.4641,0;1,1.732,0;2.5,-.866,0;3,0,0;-1.5,4.3301,0;-.5,4.3301,0;-1.5,2.5981,0;1,3.4641,0;4.0827,-1.2024,0;-1,5.869,0;3.25,2.5981,0;-3,1.7321,0;1.5,2.5981,0;3.1691,-1.6092,0;3.9781,-.2079,0;-1.809,5.2812,0;-.191,5.2812,0;-2,1.7321,0;-.25,-.433,0;-1,.866,0;1.25,-1.299,0;2.75,1.299,0;-2.5,3.4641,0;.9132,3.9565,0;1.4698,3.6351,0;4.5717,-1.0985,0;4.2372,-1.678,0;-1.3346,6.2405,0;-.6654,6.2405,0;3.25,3.0981,0;3.25,2.0981,0;3.75,2.5981,0;-3,1.2321,0;-3,2.2321,0;-3.5,1.7321,0;
Duplicates	ChEBI17789
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17789.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17789.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17789.sdf