CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3211_p7 (1116)

Formula C₁₉H₂₀NO₄

MW 326.37

InChIKey LODGIKWNLDQZBM-QYVGHCMLNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 24

Number_Rings 5

Number_Bonds 48

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.42

logP 3.0337

PSA 52.36

MR 94.5137

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 51.39984

PM7_Total_Energy_ev -3963.21983

PM7_Electronic_Energy_ev -31715.85287

PM7_Dipole_Debye 13.58933

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.133

PM7_LUMO_Energy_ev -3.814

PM7_COSMO_Area_square_ang 318.28

PM7_COSMO_Volue_cubic_ang 367.21

PM7_Electron_Affinity_ev 3.814

PM7_Ionization_Energy_ev 11.133

PM7_Energy_Gap_ev 7.319

PM7_Global_Hardness_ev 3.6595

PM7_Global_Softness_ev 0.27326137450471377

PM7_Chemical_Potential_ev -7.4735

PM7_Electronigativity_ev 7.4735

PM7_Back_Donation_Energy_ev -0.914875

PM7_Electrophilicity_ev 7.631261408662386

OPENEYE_Name (11~{S},12~{S})-17-methoxy-11-methyl-3,5-dioxa-11-azoniapentacyclo[10.7.1.0^{2,6}.0^{8,20}.0^{14,19}]icosa-1(20),2(6),7,14(19),15,17-hexaen-18-ol

SMILES c1cc(c(c-2c1CC3c4c2c5c(cc4CC[NH+]3C)OCO5)O)OC

Canonical_SMILES COc1ccc2c(c1O)c1c3OCOc3cc3c1[C@H](C2)[N@@H+](C)CC3

InChI 1/C19H19NO4/c1-20-6-5-11-8-14-19(24-9-23-14)17-15(11)12(20)7-10-3-4-13(22-2)18(21)16(10)17/h3-4,8,12,21H,5-7,9H2,1-2H3/p+1/fC19H20NO4/h20H/q+1

InChI_3D 1S/C19H19NO4/c1-20-6-5-11-8-14-19(24-9-23-14)17-15(11)12(20)7-10-3-4-13(22-2)18(21)16(10)17/h3-4,8,12,21H,5-7,9H2,1-2H3/p+1/t12-/m0/s1

AuxInfo 1/1/N:18,19,1,2,14,15,13,3,16,6,7,17,11,9,8,5,4,12,10,20,23,24,21,22/F:m/rA:44cCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s4;s1d5;d3;d4s7;s3;s4d9;s2;s5d11;s6;s7;s14;;s8s13;;;s15s17s18;s9s16;s10s16;s12;s11s19;s1;s2;s3;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s23;s20;/rC:;-.5,-.866,0;4.5,-.866,0;2.5,-.866,0;1.5,-.866,0;1,0,0;4,0,0;3,0,0;4,-1.7321,0;3,-1.7321,0;0,-1.7321,0;1,-1.7321,0;1.5,.866,0;4.5,.866,0;4,1.7321,0;3.5,-3.2709,0;2.5,.866,0;3.3039,3.4555,0;-1.5,-2.5981,0;3,1.7321,0;4.309,-2.6831,0;2.691,-2.6831,0;1.5,-2.5981,0;-.5,-2.5981,0;-.25,.433,0;-1,-.866,0;5,-.866,0;1.0302,1.037,0;1.5868,1.3584,0;4.883,1.1874,0;4.883,.5446,0;3.9132,2.2245,0;4.4698,1.9031,0;3.8346,-3.6425,0;3.1654,-3.6425,0;3,.866,0;3.7963,3.3686,0;2.8115,3.5423,0;3.3907,3.9479,0;-1.5,-2.0981,0;-1.5,-3.0981,0;-2,-2.5981,0;1.25,-3.0311,0;2.5302,1.9031,0;

Duplicates ChEBI3211_p7;ChEBI134215_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3211_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3211_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3211_p7.sdf

Formula	C₁₉H₂₀NO₄
MW	326.37
InChIKey	LODGIKWNLDQZBM-QYVGHCMLNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	24
Number_Rings	5
Number_Bonds	48
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.42
logP	3.0337
PSA	52.36
MR	94.5137
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	51.39984
PM7_Total_Energy_ev	-3963.21983
PM7_Electronic_Energy_ev	-31715.85287
PM7_Dipole_Debye	13.58933
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.133
PM7_LUMO_Energy_ev	-3.814
PM7_COSMO_Area_square_ang	318.28
PM7_COSMO_Volue_cubic_ang	367.21
PM7_Electron_Affinity_ev	3.814
PM7_Ionization_Energy_ev	11.133
PM7_Energy_Gap_ev	7.319
PM7_Global_Hardness_ev	3.6595
PM7_Global_Softness_ev	0.27326137450471377
PM7_Chemical_Potential_ev	-7.4735
PM7_Electronigativity_ev	7.4735
PM7_Back_Donation_Energy_ev	-0.914875
PM7_Electrophilicity_ev	7.631261408662386
OPENEYE_Name	(11~{S},12~{S})-17-methoxy-11-methyl-3,5-dioxa-11-azoniapentacyclo[10.7.1.0^{2,6}.0^{8,20}.0^{14,19}]icosa-1(20),2(6),7,14(19),15,17-hexaen-18-ol
SMILES	c1cc(c(c-2c1CC3c4c2c5c(cc4CC[NH+]3C)OCO5)O)OC
Canonical_SMILES	COc1ccc2c(c1O)c1c3OCOc3cc3c1[C@H](C2)[N@@H+](C)CC3
InChI	1/C19H19NO4/c1-20-6-5-11-8-14-19(24-9-23-14)17-15(11)12(20)7-10-3-4-13(22-2)18(21)16(10)17/h3-4,8,12,21H,5-7,9H2,1-2H3/p+1/fC19H20NO4/h20H/q+1
InChI_3D	1S/C19H19NO4/c1-20-6-5-11-8-14-19(24-9-23-14)17-15(11)12(20)7-10-3-4-13(22-2)18(21)16(10)17/h3-4,8,12,21H,5-7,9H2,1-2H3/p+1/t12-/m0/s1
AuxInfo	1/1/N:18,19,1,2,14,15,13,3,16,6,7,17,11,9,8,5,4,12,10,20,23,24,21,22/F:m/rA:44cCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s4;s1d5;d3;d4s7;s3;s4d9;s2;s5d11;s6;s7;s14;;s8s13;;;s15s17s18;s9s16;s10s16;s12;s11s19;s1;s2;s3;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s23;s20;/rC:;-.5,-.866,0;4.5,-.866,0;2.5,-.866,0;1.5,-.866,0;1,0,0;4,0,0;3,0,0;4,-1.7321,0;3,-1.7321,0;0,-1.7321,0;1,-1.7321,0;1.5,.866,0;4.5,.866,0;4,1.7321,0;3.5,-3.2709,0;2.5,.866,0;3.3039,3.4555,0;-1.5,-2.5981,0;3,1.7321,0;4.309,-2.6831,0;2.691,-2.6831,0;1.5,-2.5981,0;-.5,-2.5981,0;-.25,.433,0;-1,-.866,0;5,-.866,0;1.0302,1.037,0;1.5868,1.3584,0;4.883,1.1874,0;4.883,.5446,0;3.9132,2.2245,0;4.4698,1.9031,0;3.8346,-3.6425,0;3.1654,-3.6425,0;3,.866,0;3.7963,3.3686,0;2.8115,3.5423,0;3.3907,3.9479,0;-1.5,-2.0981,0;-1.5,-3.0981,0;-2,-2.5981,0;1.25,-3.0311,0;2.5302,1.9031,0;
Duplicates	ChEBI3211_p7;ChEBI134215_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3211_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3211_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3211_p7.sdf