CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31120_p0 (9130)

Formula C₁₈H₁₉NO₅

MW 329.35

InChIKey NWAYYOQRSAEORM-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 3

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.88

logP 1.0413

PSA 68.23

MR 88.0248

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -138.26544

PM7_Total_Energy_ev -4128.76693

PM7_Electronic_Energy_ev -31825.03306

PM7_Dipole_Debye 3.48475

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.856

PM7_LUMO_Energy_ev -0.222

PM7_COSMO_Area_square_ang 319.45

PM7_COSMO_Volue_cubic_ang 368.2

PM7_Electron_Affinity_ev 0.222

PM7_Ionization_Energy_ev 8.856

PM7_Energy_Gap_ev 8.634

PM7_Global_Hardness_ev 4.317

PM7_Global_Softness_ev 0.23164234422052352

PM7_Chemical_Potential_ev -4.539

PM7_Electronigativity_ev 4.539

PM7_Back_Donation_Energy_ev -1.07925

PM7_Electrophilicity_ev 2.386208130646282

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

SMILES c1c2c(cc3c1OCO3)C45C=CC(CC4N(C2)CC5O)OC(=O)C

Canonical_SMILES CC(=O)O[C@H]1C=C[C@]23[C@H](C1)N(C[C@@H]2O)Cc1c3cc2OCOc2c1

InChI 1/C18H19NO5/c1-10(20)24-12-2-3-18-13-6-15-14(22-9-23-15)4-11(13)7-19(8-17(18)21)16(18)5-12/h2-4,6,12,16-17,21H,5,7-9H2,1H3

InChI_3D 1S/C18H19NO5/c1-10(20)24-12-2-3-18-13-6-15-14(22-9-23-15)4-11(13)7-19(8-17(18)21)16(18)5-12/h2-4,6,12,16-17,21H,5,7-9H2,1H3/t12-,16-,17-,18-/m0/s1

AuxInfo 1/0/N:18,7,8,1,11,2,10,12,13,9,3,14,4,5,6,15,16,17,19,20,23,21,22,24/rA:43cCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;d7;;s3;;;;s7s11;s11;s12;s4s8s15s16;s9;s10s12s15;d9;s5s13;s6s13;s16;s9s14;s1;s2;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s18;s18;s18;s23;/rC:;1,-1.7321,0;-.5,-.866,0;0,-1.7321,0;1,0,0;1.5,-.866,0;-.5,-.866,0;0,-1.7321,0;-3.3181,.7173,0;-1.5,-.866,0;-2,-1.7321,0;-2.9781,-1.94,0;2.5827,.3364,0;-1.5,-.866,0;-1.5,-2.5981,0;-3.0827,-2.9345,0;-.5,-2.5981,0;-4.2578,1.0593,0;-2,-1.7321,0;-2.5521,1.3601,0;1.6691,.7431,0;2.4781,-.6581,0;-3.3917,-3.8855,0;-3.1445,-.2675,0;-.25,.433,0;1.25,-2.1651,0;-.25,-.433,0;.5,-1.7321,0;-1.9698,-.695,0;-1.4132,-.3736,0;-2.383,-2.0534,0;-2.383,-1.4107,0;-3.4781,-1.94,0;-3.0304,-1.4427,0;2.7372,.8119,0;3.0717,.2325,0;-1.4132,-.3736,0;-1.75,-3.0311,0;-3.5717,-2.8305,0;-4.4288,.5895,0;-4.0868,1.5292,0;-4.7276,1.2303,0;-3.0571,-4.2571,0;

Duplicates ChEBI31120_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31120_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31120_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31120_p0.sdf

Formula	C₁₈H₁₉NO₅
MW	329.35
InChIKey	NWAYYOQRSAEORM-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	3
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.88
logP	1.0413
PSA	68.23
MR	88.0248
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-138.26544
PM7_Total_Energy_ev	-4128.76693
PM7_Electronic_Energy_ev	-31825.03306
PM7_Dipole_Debye	3.48475
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.856
PM7_LUMO_Energy_ev	-0.222
PM7_COSMO_Area_square_ang	319.45
PM7_COSMO_Volue_cubic_ang	368.2
PM7_Electron_Affinity_ev	0.222
PM7_Ionization_Energy_ev	8.856
PM7_Energy_Gap_ev	8.634
PM7_Global_Hardness_ev	4.317
PM7_Global_Softness_ev	0.23164234422052352
PM7_Chemical_Potential_ev	-4.539
PM7_Electronigativity_ev	4.539
PM7_Back_Donation_Energy_ev	-1.07925
PM7_Electrophilicity_ev	2.386208130646282
OPENEYE_Name	[(1~{S},12~{S},13~{S},15~{R},18~{R})-18-hydroxy-5,7-dioxa-12-azapentacyclo[10.5.2.0^{1,13}.0^{2,10}.0^{4,8}]nonadeca-2,4(8),9,16-tetraen-15-yl] acetate
SMILES	c1c2c(cc3c1OCO3)C45C=CC(CC4N(C2)CC5O)OC(=O)C
Canonical_SMILES	CC(=O)O[C@H]1C=C[C@]23[C@H](C1)N(C[C@@H]2O)Cc1c3cc2OCOc2c1
InChI	1/C18H19NO5/c1-10(20)24-12-2-3-18-13-6-15-14(22-9-23-15)4-11(13)7-19(8-17(18)21)16(18)5-12/h2-4,6,12,16-17,21H,5,7-9H2,1H3
InChI_3D	1S/C18H19NO5/c1-10(20)24-12-2-3-18-13-6-15-14(22-9-23-15)4-11(13)7-19(8-17(18)21)16(18)5-12/h2-4,6,12,16-17,21H,5,7-9H2,1H3/t12-,16-,17-,18-/m0/s1
AuxInfo	1/0/N:18,7,8,1,11,2,10,12,13,9,3,14,4,5,6,15,16,17,19,20,23,21,22,24/rA:43cCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;d7;;s3;;;;s7s11;s11;s12;s4s8s15s16;s9;s10s12s15;d9;s5s13;s6s13;s16;s9s14;s1;s2;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s18;s18;s18;s23;/rC:;1,-1.7321,0;-.5,-.866,0;0,-1.7321,0;1,0,0;1.5,-.866,0;-.5,-.866,0;0,-1.7321,0;-3.3181,.7173,0;-1.5,-.866,0;-2,-1.7321,0;-2.9781,-1.94,0;2.5827,.3364,0;-1.5,-.866,0;-1.5,-2.5981,0;-3.0827,-2.9345,0;-.5,-2.5981,0;-4.2578,1.0593,0;-2,-1.7321,0;-2.5521,1.3601,0;1.6691,.7431,0;2.4781,-.6581,0;-3.3917,-3.8855,0;-3.1445,-.2675,0;-.25,.433,0;1.25,-2.1651,0;-.25,-.433,0;.5,-1.7321,0;-1.9698,-.695,0;-1.4132,-.3736,0;-2.383,-2.0534,0;-2.383,-1.4107,0;-3.4781,-1.94,0;-3.0304,-1.4427,0;2.7372,.8119,0;3.0717,.2325,0;-1.4132,-.3736,0;-1.75,-3.0311,0;-3.5717,-2.8305,0;-4.4288,.5895,0;-4.0868,1.5292,0;-4.7276,1.2303,0;-3.0571,-4.2571,0;
Duplicates	ChEBI31120_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31120_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31120_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31120_p0.sdf