CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194521 (107711)

Formula C₂₀H₂₂NO₄

MW 340.4

InChIKey UTUGYZCGZXJEHE-PETASKBYNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 25

Number_Rings 5

Number_Bonds 51

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.41

logP 2.8884

PSA 47.92

MR 98.466

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 47.8766

PM7_Total_Energy_ev -4113.3073

PM7_Electronic_Energy_ev -33157.54534

PM7_Dipole_Debye 3.63817

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.598

PM7_LUMO_Energy_ev -3.524

PM7_COSMO_Area_square_ang 334.64

PM7_COSMO_Volue_cubic_ang 393.35

PM7_Electron_Affinity_ev 3.524

PM7_Ionization_Energy_ev 11.598

PM7_Energy_Gap_ev 8.074

PM7_Global_Hardness_ev 4.037

PM7_Global_Softness_ev 0.24770869457517958

PM7_Chemical_Potential_ev -7.561

PM7_Electronigativity_ev 7.561

PM7_Back_Donation_Energy_ev -1.00925

PM7_Electrophilicity_ev 7.080594624721328

OPENEYE_Name (1~{S},13~{S})-16-methoxy-13-methyl-5,7-dioxa-13-azoniapentacyclo[11.8.0.0^{2,10}.0^{4,8}.0^{15,20}]henicosa-2,4(8),9,15(20),16,18-hexaen-17-ol

SMILES c1cc(c(c2c1CC3c4cc5c(cc4CC[N+]3(C2)C)OCO5)OC)O

Canonical_SMILES COc1c(O)ccc2c1C[N@+]1(C)CCc3c([C@@H]1C2)cc1c(c3)OCO1

InChI 1/C20H21NO4/c1-21-6-5-13-8-18-19(25-11-24-18)9-14(13)16(21)7-12-3-4-17(22)20(23-2)15(12)10-21/h3-4,8-9,16H,5-7,10-11H2,1-2H3/p+1/fC20H22NO4/h22H/q+1

InChI_3D 1S/C20H21NO4/c1-21-6-5-13-8-18-19(25-11-24-18)9-14(13)16(21)7-12-3-4-17(22)20(23-2)15(12)10-21/h3-4,8-9,16H,5-7,10-11H2,1-2H3/p+1/t16-,21-/m0/s1

AuxInfo 1/1/N:19,20,1,2,14,16,13,3,4,15,17,5,6,7,8,18,11,9,10,12,21,24,25,22,23/F:m/CRV:21+1,22-1/rA:47cCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;d4s6;d5;s3;s4d9;s2;s8d11;s5;s6;s8;s14;;s7s13;;;s15s16s18s19;s9s17;s10s17;s11;s12s20;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s24;/rC:;-.5,.866,0;4.5,-2.5981,0;2.5,-2.5981,0;1,0,0;4,-1.7321,0;3,-1.7321,0;1.5,.866,0;4,-3.4641,0;3,-3.4641,0;0,1.7321,0;1,1.7321,0;1.5,-.866,0;4.5,-.866,0;2.5,.866,0;4,0,0;3.5,-5.0029,0;2.5,-.866,0;2,0,0;2.875,3.2476,0;3,0,0;4.309,-4.4152,0;2.691,-4.4152,0;-.5,2.5981,0;1.875,3.2476,0;-.25,-.433,0;-1,.866,0;5,-2.5981,0;2,-2.5981,0;1.5868,-1.3584,0;1.0302,-1.037,0;4.883,-.5446,0;4.883,-1.1874,0;2.4132,1.3584,0;2.9698,1.037,0;3.9132,.4924,0;4.4698,.171,0;3.8346,-5.3745,0;3.1654,-5.3745,0;3,-.866,0;2,-.5,0;2,.5,0;1.5,0,0;2.875,2.7476,0;2.875,3.7476,0;3.375,3.2476,0;-1,2.5981,0;

Duplicates ChEBI194521

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194521.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194521.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194521.sdf

Formula	C₂₀H₂₂NO₄
MW	340.4
InChIKey	UTUGYZCGZXJEHE-PETASKBYNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	25
Number_Rings	5
Number_Bonds	51
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.41
logP	2.8884
PSA	47.92
MR	98.466
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	47.8766
PM7_Total_Energy_ev	-4113.3073
PM7_Electronic_Energy_ev	-33157.54534
PM7_Dipole_Debye	3.63817
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.598
PM7_LUMO_Energy_ev	-3.524
PM7_COSMO_Area_square_ang	334.64
PM7_COSMO_Volue_cubic_ang	393.35
PM7_Electron_Affinity_ev	3.524
PM7_Ionization_Energy_ev	11.598
PM7_Energy_Gap_ev	8.074
PM7_Global_Hardness_ev	4.037
PM7_Global_Softness_ev	0.24770869457517958
PM7_Chemical_Potential_ev	-7.561
PM7_Electronigativity_ev	7.561
PM7_Back_Donation_Energy_ev	-1.00925
PM7_Electrophilicity_ev	7.080594624721328
OPENEYE_Name	(1~{S},13~{S})-16-methoxy-13-methyl-5,7-dioxa-13-azoniapentacyclo[11.8.0.0^{2,10}.0^{4,8}.0^{15,20}]henicosa-2,4(8),9,15(20),16,18-hexaen-17-ol
SMILES	c1cc(c(c2c1CC3c4cc5c(cc4CC[N+]3(C2)C)OCO5)OC)O
Canonical_SMILES	COc1c(O)ccc2c1C[N@+]1(C)CCc3c([C@@H]1C2)cc1c(c3)OCO1
InChI	1/C20H21NO4/c1-21-6-5-13-8-18-19(25-11-24-18)9-14(13)16(21)7-12-3-4-17(22)20(23-2)15(12)10-21/h3-4,8-9,16H,5-7,10-11H2,1-2H3/p+1/fC20H22NO4/h22H/q+1
InChI_3D	1S/C20H21NO4/c1-21-6-5-13-8-18-19(25-11-24-18)9-14(13)16(21)7-12-3-4-17(22)20(23-2)15(12)10-21/h3-4,8-9,16H,5-7,10-11H2,1-2H3/p+1/t16-,21-/m0/s1
AuxInfo	1/1/N:19,20,1,2,14,16,13,3,4,15,17,5,6,7,8,18,11,9,10,12,21,24,25,22,23/F:m/CRV:21+1,22-1/rA:47cCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;d4s6;d5;s3;s4d9;s2;s8d11;s5;s6;s8;s14;;s7s13;;;s15s16s18s19;s9s17;s10s17;s11;s12s20;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s24;/rC:;-.5,.866,0;4.5,-2.5981,0;2.5,-2.5981,0;1,0,0;4,-1.7321,0;3,-1.7321,0;1.5,.866,0;4,-3.4641,0;3,-3.4641,0;0,1.7321,0;1,1.7321,0;1.5,-.866,0;4.5,-.866,0;2.5,.866,0;4,0,0;3.5,-5.0029,0;2.5,-.866,0;2,0,0;2.875,3.2476,0;3,0,0;4.309,-4.4152,0;2.691,-4.4152,0;-.5,2.5981,0;1.875,3.2476,0;-.25,-.433,0;-1,.866,0;5,-2.5981,0;2,-2.5981,0;1.5868,-1.3584,0;1.0302,-1.037,0;4.883,-.5446,0;4.883,-1.1874,0;2.4132,1.3584,0;2.9698,1.037,0;3.9132,.4924,0;4.4698,.171,0;3.8346,-5.3745,0;3.1654,-5.3745,0;3,-.866,0;2,-.5,0;2,.5,0;1.5,0,0;2.875,2.7476,0;2.875,3.7476,0;3.375,3.2476,0;-1,2.5981,0;
Duplicates	ChEBI194521
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194521.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194521.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194521.sdf