CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8402_p0 (3775)

Formula C₁₈H₂₁NO₅

MW 331.37

InChIKey KLJOYDMUWKSYBP-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 2

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 6

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.11

logP 1.2696

PSA 60.39

MR 88.9098

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -125.51213

PM7_Total_Energy_ev -4154.83512

PM7_Electronic_Energy_ev -33233.99339

PM7_Dipole_Debye 1.58142

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.846

PM7_LUMO_Energy_ev -0.199

PM7_COSMO_Area_square_ang 321.53

PM7_COSMO_Volue_cubic_ang 378.05

PM7_Electron_Affinity_ev 0.199

PM7_Ionization_Energy_ev 8.846

PM7_Energy_Gap_ev 8.647

PM7_Global_Hardness_ev 4.3235

PM7_Global_Softness_ev 0.23129409043598936

PM7_Chemical_Potential_ev -4.5225

PM7_Electronigativity_ev 4.5225

PM7_Back_Donation_Energy_ev -1.080875

PM7_Electrophilicity_ev 2.3653297386376777

OPENEYE_Name (1~{S},11~{R},13~{R},15~{S},16~{S},18~{S})-18-methoxy-15-methyl-5,7,12-trioxa-15-azapentacyclo[11.7.0.0^{1,16}.0^{2,10}.0^{4,8}]icosa-2,4(8),9,19-tetraen-11-ol

SMILES c1c2c(cc3c1OCO3)C45C=CC(CC4N(CC5OC2O)C)OC

Canonical_SMILES CO[C@@H]1C=C[C@]23[C@H](C1)N(C)C[C@@H]2O[C@H](c1c3cc2OCOc2c1)O

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

InChI_3D 1S/C18H21NO5/c1-19-8-16-18(4-3-10(21-2)5-15(18)19)12-7-14-13(22-9-23-14)6-11(12)17(20)24-16/h3-4,6-7,10,15-17,20H,5,8-9H2,1-2H3/t10-,15+,16+,17-,18+/m1/s1

AuxInfo 1/0/N:17,18,7,8,9,1,2,10,11,13,3,4,5,6,14,15,12,16,19,23,24,20,21,22/rA:45cCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;d7;;;;s3;s7s9;s9;s10;s4s8s14s15;;;s10s14s17;s5s11;s6s11;s12s15;s12;s13s18;s1;s2;s7;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s17;s17;s17;s18;s18;s18;s23;/rC:;1,-1.7321,0;-.5,-.866,0;0,-1.7321,0;1,0,0;1.5,-.866,0;1.1473,-2.0628,0;.1691,-1.8549,0;.7872,-3.757,0;-1.809,-3.5491,0;2.5827,.3364,0;-1.5,-.866,0;1.4563,-3.0139,0;-.191,-3.5491,0;-1.5,-2.5981,0;-.5,-2.5981,0;-1,-5.1369,0;3.1494,-5.1809,0;-1,-4.1369,0;1.6691,.7431,0;2.4781,-.6581,0;-2,-1.7321,0;-2.4397,-.524,0;2.5337,-4.3929,0;-.25,.433,0;1.25,-2.1651,0;1.4818,-1.6913,0;.0146,-1.3794,0;1.2112,-4.022,0;.5999,-4.2206,0;-2.059,-3.9821,0;-2.2658,-3.3458,0;2.7372,.8119,0;3.0717,.2325,0;-1.4132,-.3736,0;1.8978,-2.7792,0;.1436,-3.1776,0;-1.25,-2.1651,0;-.5,-5.1369,0;-1.5,-5.1369,0;-1,-5.6369,0;3.5434,-4.8731,0;2.7554,-5.4888,0;3.4572,-5.5749,0;-2.8227,-.8454,0;

Duplicates ChEBI8402_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8402_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8402_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8402_p0.sdf

Formula	C₁₈H₂₁NO₅
MW	331.37
InChIKey	KLJOYDMUWKSYBP-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	2
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	6
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.11
logP	1.2696
PSA	60.39
MR	88.9098
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-125.51213
PM7_Total_Energy_ev	-4154.83512
PM7_Electronic_Energy_ev	-33233.99339
PM7_Dipole_Debye	1.58142
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.846
PM7_LUMO_Energy_ev	-0.199
PM7_COSMO_Area_square_ang	321.53
PM7_COSMO_Volue_cubic_ang	378.05
PM7_Electron_Affinity_ev	0.199
PM7_Ionization_Energy_ev	8.846
PM7_Energy_Gap_ev	8.647
PM7_Global_Hardness_ev	4.3235
PM7_Global_Softness_ev	0.23129409043598936
PM7_Chemical_Potential_ev	-4.5225
PM7_Electronigativity_ev	4.5225
PM7_Back_Donation_Energy_ev	-1.080875
PM7_Electrophilicity_ev	2.3653297386376777
OPENEYE_Name	(1~{S},11~{R},13~{R},15~{S},16~{S},18~{S})-18-methoxy-15-methyl-5,7,12-trioxa-15-azapentacyclo[11.7.0.0^{1,16}.0^{2,10}.0^{4,8}]icosa-2,4(8),9,19-tetraen-11-ol
SMILES	c1c2c(cc3c1OCO3)C45C=CC(CC4N(CC5OC2O)C)OC
Canonical_SMILES	CO[C@@H]1C=C[C@]23[C@H](C1)N(C)C[C@@H]2O[C@H](c1c3cc2OCOc2c1)O
InChI	1/C18H21NO5/c1-19-8-16-18(4-3-10(21-2)5-15(18)19)12-7-14-13(22-9-23-14)6-11(12)17(20)24-16/h3-4,6-7,10,15-17,20H,5,8-9H2,1-2H3
InChI_3D	1S/C18H21NO5/c1-19-8-16-18(4-3-10(21-2)5-15(18)19)12-7-14-13(22-9-23-14)6-11(12)17(20)24-16/h3-4,6-7,10,15-17,20H,5,8-9H2,1-2H3/t10-,15+,16+,17-,18+/m1/s1
AuxInfo	1/0/N:17,18,7,8,9,1,2,10,11,13,3,4,5,6,14,15,12,16,19,23,24,20,21,22/rA:45cCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;d7;;;;s3;s7s9;s9;s10;s4s8s14s15;;;s10s14s17;s5s11;s6s11;s12s15;s12;s13s18;s1;s2;s7;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s17;s17;s17;s18;s18;s18;s23;/rC:;1,-1.7321,0;-.5,-.866,0;0,-1.7321,0;1,0,0;1.5,-.866,0;1.1473,-2.0628,0;.1691,-1.8549,0;.7872,-3.757,0;-1.809,-3.5491,0;2.5827,.3364,0;-1.5,-.866,0;1.4563,-3.0139,0;-.191,-3.5491,0;-1.5,-2.5981,0;-.5,-2.5981,0;-1,-5.1369,0;3.1494,-5.1809,0;-1,-4.1369,0;1.6691,.7431,0;2.4781,-.6581,0;-2,-1.7321,0;-2.4397,-.524,0;2.5337,-4.3929,0;-.25,.433,0;1.25,-2.1651,0;1.4818,-1.6913,0;.0146,-1.3794,0;1.2112,-4.022,0;.5999,-4.2206,0;-2.059,-3.9821,0;-2.2658,-3.3458,0;2.7372,.8119,0;3.0717,.2325,0;-1.4132,-.3736,0;1.8978,-2.7792,0;.1436,-3.1776,0;-1.25,-2.1651,0;-.5,-5.1369,0;-1.5,-5.1369,0;-1,-5.6369,0;3.5434,-4.8731,0;2.7554,-5.4888,0;3.4572,-5.5749,0;-2.8227,-.8454,0;
Duplicates	ChEBI8402_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8402_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8402_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8402_p0.sdf