CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2626_p0 (713)

Formula C₁₈H₂₁NO₅

MW 331.37

InChIKey QAHZAHIPKNLGAS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 24

Number_Rings 5

Number_Bonds 49

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 6

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1

logP 1.1332

PSA 60.39

MR 89.5098

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -121.2078

PM7_Total_Energy_ev -4154.64013

PM7_Electronic_Energy_ev -33327.00031

PM7_Dipole_Debye 1.07497

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.534

PM7_LUMO_Energy_ev 0.21

PM7_COSMO_Area_square_ang 320.29

PM7_COSMO_Volue_cubic_ang 374.44

PM7_Electron_Affinity_ev -0.21

PM7_Ionization_Energy_ev 8.534

PM7_Energy_Gap_ev 8.744

PM7_Global_Hardness_ev 4.372

PM7_Global_Softness_ev 0.22872827081427263

PM7_Chemical_Potential_ev -4.162

PM7_Electronigativity_ev 4.162

PM7_Back_Donation_Energy_ev -1.093

PM7_Electrophilicity_ev 1.9810434583714547

OPENEYE_Name (1~{R},12~{R},13~{R},15~{R},18~{R})-9,15-dimethoxy-5,7-dioxa-12-azapentacyclo[10.5.2.0^{1,13}.0^{2,10}.0^{4,8}]nonadeca-2,4(8),9,16-tetraen-18-ol

SMILES c1c2c(c(c3c1OCO3)OC)CN4CC(C25C4CC(C=C5)OC)O

Canonical_SMILES CO[C@H]1C=C[C@@]23[C@@H](C1)N(Cc1c3cc3OCOc3c1OC)C[C@@H]2O

InChI 1/C18H21NO5/c1-21-10-3-4-18-12-6-13-17(24-9-23-13)16(22-2)11(12)7-19(8-15(18)20)14(18)5-10/h3-4,6,10,14-15,20H,5,7-9H2,1-2H3

InChI_3D 1S/C18H21NO5/c1-21-10-3-4-18-12-6-13-17(24-9-23-13)16(22-2)11(12)7-19(8-15(18)20)14(18)5-10/h3-4,6,10,14-15,20H,5,7-9H2,1-2H3/t10-,14+,15-,18+/m0/s1

AuxInfo 1/0/N:18,17,7,8,10,1,9,11,12,13,3,2,4,14,15,6,5,16,19,22,24,23,20,21/rA:45cCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;s1;d4;d3s5;;d7;s3;;;;s7s10;s10;s11;s2s8s14s15;;;s9s11s14;s4s12;s5s12;s15;s6s17;s13s18;s1;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s17;s17;s17;s18;s18;s18;s22;/rC:;-.5,-.866,0;0,-1.7321,0;1,0,0;1.5,-.866,0;1,-1.7321,0;.7272,-4.9182,0;-.099,-4.3548,0;-.5,-2.5981,0;-.2485,-6.3492,0;-2.1235,-3.3799,0;2.5827,.3364,0;.6525,-5.9154,0;-1.0747,-5.7859,0;-1.901,-4.3548,0;-1,-4.7887,0;2.5,-2.5981,0;2.6425,-5.7162,0;-1.5,-2.5981,0;1.6691,.7431,0;2.4781,-.6581,0;-2.1235,-5.3298,0;1.5,-2.5981,0;1.6475,-5.8158,0;-.25,.433,0;1.1777,-4.7012,0;-.0617,-3.8562,0;-.0302,-2.7691,0;-.5868,-3.0905,0;.0434,-6.7552,0;-.5976,-6.7072,0;-2.574,-3.5968,0;-2.4352,-2.989,0;2.7372,.8119,0;3.0717,.2325,0;.7879,-6.3967,0;-1.5252,-6.0029,0;-2.401,-4.3548,0;2.5,-2.0981,0;2.5,-3.0981,0;3,-2.5981,0;2.6923,-6.2137,0;2.5928,-5.2187,0;3.1401,-5.6664,0;-2.6013,-5.4771,0;

Duplicates ChEBI2626_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2626_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2626_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2626_p0.sdf

Formula	C₁₈H₂₁NO₅
MW	331.37
InChIKey	QAHZAHIPKNLGAS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	24
Number_Rings	5
Number_Bonds	49
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	6
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1
logP	1.1332
PSA	60.39
MR	89.5098
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-121.2078
PM7_Total_Energy_ev	-4154.64013
PM7_Electronic_Energy_ev	-33327.00031
PM7_Dipole_Debye	1.07497
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.534
PM7_LUMO_Energy_ev	0.21
PM7_COSMO_Area_square_ang	320.29
PM7_COSMO_Volue_cubic_ang	374.44
PM7_Electron_Affinity_ev	-0.21
PM7_Ionization_Energy_ev	8.534
PM7_Energy_Gap_ev	8.744
PM7_Global_Hardness_ev	4.372
PM7_Global_Softness_ev	0.22872827081427263
PM7_Chemical_Potential_ev	-4.162
PM7_Electronigativity_ev	4.162
PM7_Back_Donation_Energy_ev	-1.093
PM7_Electrophilicity_ev	1.9810434583714547
OPENEYE_Name	(1~{R},12~{R},13~{R},15~{R},18~{R})-9,15-dimethoxy-5,7-dioxa-12-azapentacyclo[10.5.2.0^{1,13}.0^{2,10}.0^{4,8}]nonadeca-2,4(8),9,16-tetraen-18-ol
SMILES	c1c2c(c(c3c1OCO3)OC)CN4CC(C25C4CC(C=C5)OC)O
Canonical_SMILES	CO[C@H]1C=C[C@@]23[C@@H](C1)N(Cc1c3cc3OCOc3c1OC)C[C@@H]2O
InChI	1/C18H21NO5/c1-21-10-3-4-18-12-6-13-17(24-9-23-13)16(22-2)11(12)7-19(8-15(18)20)14(18)5-10/h3-4,6,10,14-15,20H,5,7-9H2,1-2H3
InChI_3D	1S/C18H21NO5/c1-21-10-3-4-18-12-6-13-17(24-9-23-13)16(22-2)11(12)7-19(8-15(18)20)14(18)5-10/h3-4,6,10,14-15,20H,5,7-9H2,1-2H3/t10-,14+,15-,18+/m0/s1
AuxInfo	1/0/N:18,17,7,8,10,1,9,11,12,13,3,2,4,14,15,6,5,16,19,22,24,23,20,21/rA:45cCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;s1;d4;d3s5;;d7;s3;;;;s7s10;s10;s11;s2s8s14s15;;;s9s11s14;s4s12;s5s12;s15;s6s17;s13s18;s1;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s17;s17;s17;s18;s18;s18;s22;/rC:;-.5,-.866,0;0,-1.7321,0;1,0,0;1.5,-.866,0;1,-1.7321,0;.7272,-4.9182,0;-.099,-4.3548,0;-.5,-2.5981,0;-.2485,-6.3492,0;-2.1235,-3.3799,0;2.5827,.3364,0;.6525,-5.9154,0;-1.0747,-5.7859,0;-1.901,-4.3548,0;-1,-4.7887,0;2.5,-2.5981,0;2.6425,-5.7162,0;-1.5,-2.5981,0;1.6691,.7431,0;2.4781,-.6581,0;-2.1235,-5.3298,0;1.5,-2.5981,0;1.6475,-5.8158,0;-.25,.433,0;1.1777,-4.7012,0;-.0617,-3.8562,0;-.0302,-2.7691,0;-.5868,-3.0905,0;.0434,-6.7552,0;-.5976,-6.7072,0;-2.574,-3.5968,0;-2.4352,-2.989,0;2.7372,.8119,0;3.0717,.2325,0;.7879,-6.3967,0;-1.5252,-6.0029,0;-2.401,-4.3548,0;2.5,-2.0981,0;2.5,-3.0981,0;3,-2.5981,0;2.6923,-6.2137,0;2.5928,-5.2187,0;3.1401,-5.6664,0;-2.6013,-5.4771,0;
Duplicates	ChEBI2626_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2626_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2626_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2626_p0.sdf