CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17_p7 (43)

Formula C₁₉H₂₀NO₄

MW 326.37

InChIKey MPWZJVCAMFAIGV-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 50.7548

PM7_Total_Energy_ev -3963.46187

PM7_Electronic_Energy_ev -31144.52707

PM7_Dipole_Debye 14.04556

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.029

PM7_LUMO_Energy_ev -3.759

PM7_COSMO_Area_square_ang 322.61

PM7_COSMO_Volue_cubic_ang 368.77

PM7_Electron_Affinity_ev 3.759

PM7_Ionization_Energy_ev 11.029

PM7_Energy_Gap_ev 7.27

PM7_Global_Hardness_ev 3.635

PM7_Global_Softness_ev 0.2751031636863824

PM7_Chemical_Potential_ev -7.394

PM7_Electronigativity_ev 7.394

PM7_Back_Donation_Energy_ev -0.90875

PM7_Electrophilicity_ev 7.520114993122421

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),7,14,16,18-hexaen-16-ol

SMILES c1c-2c(cc(c1OC)O)CC3c4c2c5c(cc4CC[NH+]3C)OCO5

Canonical_SMILES COc1cc2c(cc1O)C[C@H]1c3c2c2OCOc2cc3CC[N@@H+]1C

InChI 1/C19H19NO4/c1-20-4-3-10-7-16-19(24-9-23-16)18-12-8-15(22-2)14(21)6-11(12)5-13(20)17(10)18/h6-8,13,21H,3-5,9H2,1-2H3/p+1/fC19H20NO4/h20H/q+1

InChI_3D 1S/C19H19NO4/c1-20-4-3-10-7-16-19(24-9-23-16)18-12-8-15(22-2)14(21)6-11(12)5-13(20)17(10)18/h6-8,13,21H,3-5,9H2,1-2H3/p+1/t13-/m0/s1

AuxInfo 1/1/N:18,19,13,15,14,3,2,1,16,6,7,4,17,12,11,9,8,5,10,20,23,24,21,22/F:m/rA:44cCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s4;d2;d3s4;d5s6;s2;s5d9;s1;s3d11;s6;s7;s13;;s8s14;;;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:;-3.5,-.866,0;1,-1.732,0;-.5,-.866,0;-1.5,-.866,0;-3,-1.7321,0;0,-1.732,0;-2,-1.7321,0;-3,0,0;-2,0,0;1,0,0;1.5,-.866,0;-3.5,-2.5981,0;-.5,-2.5981,0;-3,-3.4641,0;-2.5,1.5388,0;-1.5,-2.5981,0;-2.3039,-5.1875,0;1,1.7321,0;-2,-3.4641,0;-3.309,.9511,0;-1.691,.9511,0;2.5,-.866,0;1.5,.866,0;-.25,.433,0;-4,-.866,0;1.25,-2.1651,0;-3.883,-2.9195,0;-3.883,-2.2767,0;-.0302,-2.7691,0;-.5868,-3.0905,0;-2.9132,-3.9565,0;-3.4698,-3.6351,0;-2.8346,1.9104,0;-2.1654,1.9104,0;-2,-2.5981,0;-1.8115,-5.2743,0;-2.7963,-5.1007,0;-2.3907,-5.6799,0;.567,1.4821,0;.75,2.1651,0;1.433,1.9821,0;2.75,-.433,0;-1.5302,-3.6351,0;

Duplicates ChEBI17_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI17_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI17_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI17_p7.sdf

Formula	C₁₉H₂₀NO₄
MW	326.37
InChIKey	MPWZJVCAMFAIGV-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	50.7548
PM7_Total_Energy_ev	-3963.46187
PM7_Electronic_Energy_ev	-31144.52707
PM7_Dipole_Debye	14.04556
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.029
PM7_LUMO_Energy_ev	-3.759
PM7_COSMO_Area_square_ang	322.61
PM7_COSMO_Volue_cubic_ang	368.77
PM7_Electron_Affinity_ev	3.759
PM7_Ionization_Energy_ev	11.029
PM7_Energy_Gap_ev	7.27
PM7_Global_Hardness_ev	3.635
PM7_Global_Softness_ev	0.2751031636863824
PM7_Chemical_Potential_ev	-7.394
PM7_Electronigativity_ev	7.394
PM7_Back_Donation_Energy_ev	-0.90875
PM7_Electrophilicity_ev	7.520114993122421
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),7,14,16,18-hexaen-16-ol
SMILES	c1c-2c(cc(c1OC)O)CC3c4c2c5c(cc4CC[NH+]3C)OCO5
Canonical_SMILES	COc1cc2c(cc1O)C[C@H]1c3c2c2OCOc2cc3CC[N@@H+]1C
InChI	1/C19H19NO4/c1-20-4-3-10-7-16-19(24-9-23-16)18-12-8-15(22-2)14(21)6-11(12)5-13(20)17(10)18/h6-8,13,21H,3-5,9H2,1-2H3/p+1/fC19H20NO4/h20H/q+1
InChI_3D	1S/C19H19NO4/c1-20-4-3-10-7-16-19(24-9-23-16)18-12-8-15(22-2)14(21)6-11(12)5-13(20)17(10)18/h6-8,13,21H,3-5,9H2,1-2H3/p+1/t13-/m0/s1
AuxInfo	1/1/N:18,19,13,15,14,3,2,1,16,6,7,4,17,12,11,9,8,5,10,20,23,24,21,22/F:m/rA:44cCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s4;d2;d3s4;d5s6;s2;s5d9;s1;s3d11;s6;s7;s13;;s8s14;;;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:;-3.5,-.866,0;1,-1.732,0;-.5,-.866,0;-1.5,-.866,0;-3,-1.7321,0;0,-1.732,0;-2,-1.7321,0;-3,0,0;-2,0,0;1,0,0;1.5,-.866,0;-3.5,-2.5981,0;-.5,-2.5981,0;-3,-3.4641,0;-2.5,1.5388,0;-1.5,-2.5981,0;-2.3039,-5.1875,0;1,1.7321,0;-2,-3.4641,0;-3.309,.9511,0;-1.691,.9511,0;2.5,-.866,0;1.5,.866,0;-.25,.433,0;-4,-.866,0;1.25,-2.1651,0;-3.883,-2.9195,0;-3.883,-2.2767,0;-.0302,-2.7691,0;-.5868,-3.0905,0;-2.9132,-3.9565,0;-3.4698,-3.6351,0;-2.8346,1.9104,0;-2.1654,1.9104,0;-2,-2.5981,0;-1.8115,-5.2743,0;-2.7963,-5.1007,0;-2.3907,-5.6799,0;.567,1.4821,0;.75,2.1651,0;1.433,1.9821,0;2.75,-.433,0;-1.5302,-3.6351,0;
Duplicates	ChEBI17_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI17_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI17_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI17_p7.sdf