CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31120_p7 (9131)

Formula C₁₈H₂₀NO₅

MW 330.36

InChIKey NWAYYOQRSAEORM-MZCHKRCDNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 24

Number_Rings 5

Number_Bonds 48

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.88

logP 1.2555

PSA 69.43

MR 88.9875

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 2.89167

PM7_Total_Energy_ev -4135.95834

PM7_Electronic_Energy_ev -32340.49121

PM7_Dipole_Debye 5.17339

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.943

PM7_LUMO_Energy_ev -3.706

PM7_COSMO_Area_square_ang 319.38

PM7_COSMO_Volue_cubic_ang 370.78

PM7_Electron_Affinity_ev 3.706

PM7_Ionization_Energy_ev 11.943

PM7_Energy_Gap_ev 8.237

PM7_Global_Hardness_ev 4.1185

PM7_Global_Softness_ev 0.24280684715308973

PM7_Chemical_Potential_ev -7.8245

PM7_Electronigativity_ev 7.8245

PM7_Back_Donation_Energy_ev -1.029625

PM7_Electrophilicity_ev 7.432657551292946

OPENEYE_Name [(1~{S},12~{S},13~{S},15~{R},18~{R})-18-hydroxy-5,7-dioxa-12-azoniapentacyclo[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(CC4[NH+](C2)CC5O)OC(=O)C

Canonical_SMILES CC(=O)O[C@H]1C=C[C@]23[C@H](C1)[N@H+](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/p+1/fC18H20NO5/h19H/q+1

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/p+1/t12-,16-,17-,18-/m0/s1

AuxInfo 1/1/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/F:m/rA:44cCCCCCCCCCCCCCCCCCCN+OOOOOHHHHHHHHHHHHHHHHHHHH/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;s19;/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;-2.2939,-1.3275,0;

Duplicates ChEBI31120_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31120_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31120_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31120_p7.sdf

Formula	C₁₈H₂₀NO₅
MW	330.36
InChIKey	NWAYYOQRSAEORM-MZCHKRCDNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	24
Number_Rings	5
Number_Bonds	48
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.88
logP	1.2555
PSA	69.43
MR	88.9875
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	2.89167
PM7_Total_Energy_ev	-4135.95834
PM7_Electronic_Energy_ev	-32340.49121
PM7_Dipole_Debye	5.17339
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.943
PM7_LUMO_Energy_ev	-3.706
PM7_COSMO_Area_square_ang	319.38
PM7_COSMO_Volue_cubic_ang	370.78
PM7_Electron_Affinity_ev	3.706
PM7_Ionization_Energy_ev	11.943
PM7_Energy_Gap_ev	8.237
PM7_Global_Hardness_ev	4.1185
PM7_Global_Softness_ev	0.24280684715308973
PM7_Chemical_Potential_ev	-7.8245
PM7_Electronigativity_ev	7.8245
PM7_Back_Donation_Energy_ev	-1.029625
PM7_Electrophilicity_ev	7.432657551292946
OPENEYE_Name	[(1~{S},12~{S},13~{S},15~{R},18~{R})-18-hydroxy-5,7-dioxa-12-azoniapentacyclo[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(CC4[NH+](C2)CC5O)OC(=O)C
Canonical_SMILES	CC(=O)O[C@H]1C=C[C@]23[C@H](C1)[N@H+](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/p+1/fC18H20NO5/h19H/q+1
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/p+1/t12-,16-,17-,18-/m0/s1
AuxInfo	1/1/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/F:m/rA:44cCCCCCCCCCCCCCCCCCCN+OOOOOHHHHHHHHHHHHHHHHHHHH/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;s19;/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;-2.2939,-1.3275,0;
Duplicates	ChEBI31120_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31120_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31120_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31120_p7.sdf