CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31115_p0 (9125)

Formula C₁₈H₁₉NO₅

MW 329.35

InChIKey YEISBJOTHHFANE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 24

Number_Rings 5

Number_Bonds 47

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 6

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.49

logP 1.4189

PSA 57.23

MR 88.1695

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -114.58908

PM7_Total_Energy_ev -4127.71755

PM7_Electronic_Energy_ev -32353.9856

PM7_Dipole_Debye 5.8158

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.178

PM7_LUMO_Energy_ev -0.797

PM7_COSMO_Area_square_ang 316.68

PM7_COSMO_Volue_cubic_ang 370.35

PM7_Electron_Affinity_ev 0.797

PM7_Ionization_Energy_ev 9.178

PM7_Energy_Gap_ev 8.381

PM7_Global_Hardness_ev 4.1905

PM7_Global_Softness_ev 0.23863500775563776

PM7_Chemical_Potential_ev -4.9875

PM7_Electronigativity_ev 4.9875

PM7_Back_Donation_Energy_ev -1.047625

PM7_Electrophilicity_ev 2.9680415523207255

OPENEYE_Name (1~{S},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-one

SMILES c1c2c(cc3c1OCO3)C45C=CC(CC4N(CC5OC2=O)C)OC

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

InChI 1/C18H19NO5/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/h3-4,6-7,10,15-16H,5,8-9H2,1-2H3

InChI_3D 1S/C18H19NO5/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/h3-4,6-7,10,15-16H,5,8-9H2,1-2H3/t10-,15+,16+,18+/m1/s1

AuxInfo 1/0/N:17,18,7,8,10,1,2,11,12,13,3,4,5,6,14,15,9,16,19,20,24,21,22,23/rA:43cCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;d7;s3;;;;s7s10;s10;s11;s4s8s14s15;;;s11s14s17;d9;s5s12;s6s12;s9s15;s13s18;s1;s2;s7;s8;s10;s10;s11;s11;s12;s12;s13;s14;s15;s17;s17;s17;s18;s18;s18;/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;-1.5,-.866,0;.7872,-3.757,0;-1.809,-3.5491,0;2.5827,.3364,0;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;-2,0,0;1.6691,.7431,0;2.4781,-.6581,0;-2,-1.7321,0;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;1.8978,-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;

Duplicates ChEBI31115_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31115_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31115_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31115_p0.sdf

Formula	C₁₈H₁₉NO₅
MW	329.35
InChIKey	YEISBJOTHHFANE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	24
Number_Rings	5
Number_Bonds	47
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	6
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.49
logP	1.4189
PSA	57.23
MR	88.1695
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-114.58908
PM7_Total_Energy_ev	-4127.71755
PM7_Electronic_Energy_ev	-32353.9856
PM7_Dipole_Debye	5.8158
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.178
PM7_LUMO_Energy_ev	-0.797
PM7_COSMO_Area_square_ang	316.68
PM7_COSMO_Volue_cubic_ang	370.35
PM7_Electron_Affinity_ev	0.797
PM7_Ionization_Energy_ev	9.178
PM7_Energy_Gap_ev	8.381
PM7_Global_Hardness_ev	4.1905
PM7_Global_Softness_ev	0.23863500775563776
PM7_Chemical_Potential_ev	-4.9875
PM7_Electronigativity_ev	4.9875
PM7_Back_Donation_Energy_ev	-1.047625
PM7_Electrophilicity_ev	2.9680415523207255
OPENEYE_Name	(1~{S},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-one
SMILES	c1c2c(cc3c1OCO3)C45C=CC(CC4N(CC5OC2=O)C)OC
Canonical_SMILES	CO[C@@H]1C=C[C@]23[C@H](C1)N(C)C[C@@H]2OC(=O)c1c3cc2OCOc2c1
InChI	1/C18H19NO5/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/h3-4,6-7,10,15-16H,5,8-9H2,1-2H3
InChI_3D	1S/C18H19NO5/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/h3-4,6-7,10,15-16H,5,8-9H2,1-2H3/t10-,15+,16+,18+/m1/s1
AuxInfo	1/0/N:17,18,7,8,10,1,2,11,12,13,3,4,5,6,14,15,9,16,19,20,24,21,22,23/rA:43cCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;d7;s3;;;;s7s10;s10;s11;s4s8s14s15;;;s11s14s17;d9;s5s12;s6s12;s9s15;s13s18;s1;s2;s7;s8;s10;s10;s11;s11;s12;s12;s13;s14;s15;s17;s17;s17;s18;s18;s18;/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;-1.5,-.866,0;.7872,-3.757,0;-1.809,-3.5491,0;2.5827,.3364,0;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;-2,0,0;1.6691,.7431,0;2.4781,-.6581,0;-2,-1.7321,0;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;1.8978,-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;
Duplicates	ChEBI31115_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31115_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31115_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31115_p0.sdf