CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181464_s0 (97004)

Formula C₁₈H₁₇NO₅

MW 327.34

InChIKey WQOZASFQHLTUGJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 24

Number_Rings 6

Number_Bonds 46

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 0.59

logP 1.0593

PSA 60.53

MR 85.834

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -82.12949

PM7_Total_Energy_ev -4099.63234

PM7_Electronic_Energy_ev -32401.90728

PM7_Dipole_Debye 5.28893

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.641

PM7_LUMO_Energy_ev -0.517

PM7_COSMO_Area_square_ang 299.38

PM7_COSMO_Volue_cubic_ang 358.25

PM7_Electron_Affinity_ev 0.517

PM7_Ionization_Energy_ev 8.641

PM7_Energy_Gap_ev 8.124

PM7_Global_Hardness_ev 4.062

PM7_Global_Softness_ev 0.24618414574101427

PM7_Chemical_Potential_ev -4.579

PM7_Electronigativity_ev 4.579

PM7_Back_Donation_Energy_ev -1.0155

PM7_Electrophilicity_ev 2.580901157065485

OPENEYE_Name (1~{R},17~{R},19~{S},20~{S})-20-methoxy-5,7,18-trioxa-13-azahexacyclo[11.8.0.0^{1,16}.0^{2,10}.0^{4,8}.0^{17,19}]henicosa-2,4(8),9,15-tetraen-14-one

SMILES c1c2c(cc3c1OCO3)C45C(=CC(=O)N4CC2)C6C(O6)C(C5)OC

Canonical_SMILES CO[C@H]1C[C@]23N(CCc4c3cc3OCOc3c4)C(=O)C=C2[C@@H]2[C@H]1O2

InChI 1/C18H17NO5/c1-21-14-7-18-10-5-13-12(22-8-23-13)4-9(10)2-3-19(18)15(20)6-11(18)16-17(14)24-16/h4-6,14,16-17H,2-3,7-8H2,1H3

InChI_3D 1S/C18H17NO5/c1-21-14-7-18-10-5-13-12(22-8-23-13)4-9(10)2-3-19(18)15(20)6-11(18)16-17(14)24-16/h4-6,14,16-17H,2-3,7-8H2,1H3/t14-,16+,17-,18+/m0/s1

AuxInfo 1/0/N:18,10,12,1,2,7,11,13,3,4,8,5,6,16,9,14,15,17,19,20,24,21,22,23/rA:41cCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;d7;s7;s3;;s10;;s8;s14;s11s15;s4s8s11;;s9s12s17;d9;s5s13;s6s13;s14s15;s16s18;s1;s2;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s18;s18;s18;/rC:;1,1.7321,0;-.5,.866,0;0,1.7321,0;1,0,0;1.5,.866,0;-1,4.1369,0;-.191,3.5491,0;-1.809,3.5491,0;-1.5,.866,0;.1691,1.8549,0;-2,1.7321,0;2.5827,-.3364,0;.7872,3.757,0;1.4563,3.0139,0;1.1473,2.0628,0;-.5,2.5981,0;3.8705,1.6801,0;-1.5,2.5981,0;-2.7601,3.8582,0;1.6691,-.7431,0;2.4781,.6581,0;1.7653,3.965,0;2.8802,1.8193,0;-.25,-.433,0;1.25,2.1651,0;-1,4.6369,0;-1.4132,.3736,0;-1.9698,.695,0;.3564,1.3913,0;-.2549,1.59,0;-2.383,1.4107,0;-2.383,2.0534,0;3.0717,-.2325,0;2.7372,-.8119,0;.6832,4.2461,0;1.9318,2.8594,0;1.1647,1.5631,0;3.9401,2.1752,0;3.8009,1.185,0;4.3656,1.6105,0;

Duplicates ChEBI181464_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181464_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181464_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181464_s0.sdf

Formula	C₁₈H₁₇NO₅
MW	327.34
InChIKey	WQOZASFQHLTUGJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	24
Number_Rings	6
Number_Bonds	46
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	0.59
logP	1.0593
PSA	60.53
MR	85.834
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-82.12949
PM7_Total_Energy_ev	-4099.63234
PM7_Electronic_Energy_ev	-32401.90728
PM7_Dipole_Debye	5.28893
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.641
PM7_LUMO_Energy_ev	-0.517
PM7_COSMO_Area_square_ang	299.38
PM7_COSMO_Volue_cubic_ang	358.25
PM7_Electron_Affinity_ev	0.517
PM7_Ionization_Energy_ev	8.641
PM7_Energy_Gap_ev	8.124
PM7_Global_Hardness_ev	4.062
PM7_Global_Softness_ev	0.24618414574101427
PM7_Chemical_Potential_ev	-4.579
PM7_Electronigativity_ev	4.579
PM7_Back_Donation_Energy_ev	-1.0155
PM7_Electrophilicity_ev	2.580901157065485
OPENEYE_Name	(1~{R},17~{R},19~{S},20~{S})-20-methoxy-5,7,18-trioxa-13-azahexacyclo[11.8.0.0^{1,16}.0^{2,10}.0^{4,8}.0^{17,19}]henicosa-2,4(8),9,15-tetraen-14-one
SMILES	c1c2c(cc3c1OCO3)C45C(=CC(=O)N4CC2)C6C(O6)C(C5)OC
Canonical_SMILES	CO[C@H]1C[C@]23N(CCc4c3cc3OCOc3c4)C(=O)C=C2[C@@H]2[C@H]1O2
InChI	1/C18H17NO5/c1-21-14-7-18-10-5-13-12(22-8-23-13)4-9(10)2-3-19(18)15(20)6-11(18)16-17(14)24-16/h4-6,14,16-17H,2-3,7-8H2,1H3
InChI_3D	1S/C18H17NO5/c1-21-14-7-18-10-5-13-12(22-8-23-13)4-9(10)2-3-19(18)15(20)6-11(18)16-17(14)24-16/h4-6,14,16-17H,2-3,7-8H2,1H3/t14-,16+,17-,18+/m0/s1
AuxInfo	1/0/N:18,10,12,1,2,7,11,13,3,4,8,5,6,16,9,14,15,17,19,20,24,21,22,23/rA:41cCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;d7;s7;s3;;s10;;s8;s14;s11s15;s4s8s11;;s9s12s17;d9;s5s13;s6s13;s14s15;s16s18;s1;s2;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s18;s18;s18;/rC:;1,1.7321,0;-.5,.866,0;0,1.7321,0;1,0,0;1.5,.866,0;-1,4.1369,0;-.191,3.5491,0;-1.809,3.5491,0;-1.5,.866,0;.1691,1.8549,0;-2,1.7321,0;2.5827,-.3364,0;.7872,3.757,0;1.4563,3.0139,0;1.1473,2.0628,0;-.5,2.5981,0;3.8705,1.6801,0;-1.5,2.5981,0;-2.7601,3.8582,0;1.6691,-.7431,0;2.4781,.6581,0;1.7653,3.965,0;2.8802,1.8193,0;-.25,-.433,0;1.25,2.1651,0;-1,4.6369,0;-1.4132,.3736,0;-1.9698,.695,0;.3564,1.3913,0;-.2549,1.59,0;-2.383,1.4107,0;-2.383,2.0534,0;3.0717,-.2325,0;2.7372,-.8119,0;.6832,4.2461,0;1.9318,2.8594,0;1.1647,1.5631,0;3.9401,2.1752,0;3.8009,1.185,0;4.3656,1.6105,0;
Duplicates	ChEBI181464_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181464_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181464_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181464_s0.sdf