CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188961_s0_p0 (103237)

Formula C₁₉H₁₉NO₅

MW 341.36

InChIKey FQGXOUZHUXOCIV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 25

Number_Rings 5

Number_Bonds 48

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.83

logP 2.6621

PSA 69.18

MR 94.2805

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -120.66736

PM7_Total_Energy_ev -4251.0417

PM7_Electronic_Energy_ev -33550.55461

PM7_Dipole_Debye 1.08828

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.524

PM7_LUMO_Energy_ev -0.583

PM7_COSMO_Area_square_ang 327.96

PM7_COSMO_Volue_cubic_ang 381.09

PM7_Electron_Affinity_ev 0.583

PM7_Ionization_Energy_ev 8.524

PM7_Energy_Gap_ev 7.941

PM7_Global_Hardness_ev 3.9705

PM7_Global_Softness_ev 0.2518574486840448

PM7_Chemical_Potential_ev -4.5535

PM7_Electronigativity_ev 4.5535

PM7_Back_Donation_Energy_ev -0.992625

PM7_Electrophilicity_ev 2.611051788187886

OPENEYE_Name (12~{R},15~{S})-18,19-dimethoxy-5,7-dioxa-13-azapentacyclo[10.7.1.0^{2,10}.0^{4,8}.0^{16,20}]icosa-1(20),2,4(8),9,16,18-hexaen-15-ol

SMILES c1c-2c(cc3c1OCO3)CC4c5c2c(c(cc5C(CN4)O)OC)OC

Canonical_SMILES COc1c(OC)cc2c3c1c1cc4OCOc4cc1C[C@H]3NC[C@H]2O

InChI 1/C19H19NO5/c1-22-16-6-11-13(21)7-20-12-3-9-4-14-15(25-8-24-14)5-10(9)18(17(11)12)19(16)23-2/h4-6,12-13,20-21H,3,7-8H2,1-2H3

InChI_3D 1S/C19H19NO5/c1-22-16-6-11-13(21)7-20-12-3-9-4-14-15(25-8-24-14)5-10(9)18(17(11)12)19(16)23-2/h4-6,12-13,20-21H,3,7-8H2,1-2H3/t12-,13-/m1/s1

AuxInfo 1/0/N:18,19,13,2,1,3,14,15,6,4,7,16,17,10,9,11,8,5,12,20,23,24,25,22,21/rA:44cCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHH/rB:;;d1;s4;d2s4;d3;d5s7;s1;s2d9;s3;s5d11;s6;;;s8s13;s7s14;;;s14s16;s9s15;s10s15;s17;s11s18;s12s19;s1;s2;s3;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s23;/rC:;1,-1.7321,0;-3.5,-.866,0;-.5,-.866,0;-1.5,-.866,0;0,-1.7321,0;-3,-1.7321,0;-2,-1.7321,0;1,0,0;1.5,-.866,0;-3,0,0;-2,0,0;-.5,-2.5981,0;-3,-3.4641,0;2.5827,.3364,0;-1.5,-2.5981,0;-3.5,-2.5981,0;-4.5,.866,0;-2,1.7321,0;-2,-3.4641,0;1.6691,.7431,0;2.4781,-.6581,0;-4.8406,-3.723,0;-3.5,.866,0;-1.5,.866,0;-.25,.433,0;1.25,-2.1651,0;-4,-.866,0;-.0302,-2.7691,0;-.5868,-3.0905,0;-2.9132,-3.9565,0;-3.4698,-3.6351,0;2.7372,.8119,0;3.0717,.2325,0;-2,-2.5981,0;-3.883,-2.2767,0;-4.5,.366,0;-4.5,1.366,0;-5,.866,0;-1.567,1.9821,0;-2.433,1.4821,0;-2.25,2.1651,0;-1.75,-3.8971,0;-5.3104,-3.5519,0;

Duplicates ChEBI188961_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188961_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188961_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188961_s0_p0.sdf

Formula	C₁₉H₁₉NO₅
MW	341.36
InChIKey	FQGXOUZHUXOCIV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	25
Number_Rings	5
Number_Bonds	48
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.83
logP	2.6621
PSA	69.18
MR	94.2805
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-120.66736
PM7_Total_Energy_ev	-4251.0417
PM7_Electronic_Energy_ev	-33550.55461
PM7_Dipole_Debye	1.08828
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.524
PM7_LUMO_Energy_ev	-0.583
PM7_COSMO_Area_square_ang	327.96
PM7_COSMO_Volue_cubic_ang	381.09
PM7_Electron_Affinity_ev	0.583
PM7_Ionization_Energy_ev	8.524
PM7_Energy_Gap_ev	7.941
PM7_Global_Hardness_ev	3.9705
PM7_Global_Softness_ev	0.2518574486840448
PM7_Chemical_Potential_ev	-4.5535
PM7_Electronigativity_ev	4.5535
PM7_Back_Donation_Energy_ev	-0.992625
PM7_Electrophilicity_ev	2.611051788187886
OPENEYE_Name	(12~{R},15~{S})-18,19-dimethoxy-5,7-dioxa-13-azapentacyclo[10.7.1.0^{2,10}.0^{4,8}.0^{16,20}]icosa-1(20),2,4(8),9,16,18-hexaen-15-ol
SMILES	c1c-2c(cc3c1OCO3)CC4c5c2c(c(cc5C(CN4)O)OC)OC
Canonical_SMILES	COc1c(OC)cc2c3c1c1cc4OCOc4cc1C[C@H]3NC[C@H]2O
InChI	1/C19H19NO5/c1-22-16-6-11-13(21)7-20-12-3-9-4-14-15(25-8-24-14)5-10(9)18(17(11)12)19(16)23-2/h4-6,12-13,20-21H,3,7-8H2,1-2H3
InChI_3D	1S/C19H19NO5/c1-22-16-6-11-13(21)7-20-12-3-9-4-14-15(25-8-24-14)5-10(9)18(17(11)12)19(16)23-2/h4-6,12-13,20-21H,3,7-8H2,1-2H3/t12-,13-/m1/s1
AuxInfo	1/0/N:18,19,13,2,1,3,14,15,6,4,7,16,17,10,9,11,8,5,12,20,23,24,25,22,21/rA:44cCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHH/rB:;;d1;s4;d2s4;d3;d5s7;s1;s2d9;s3;s5d11;s6;;;s8s13;s7s14;;;s14s16;s9s15;s10s15;s17;s11s18;s12s19;s1;s2;s3;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s23;/rC:;1,-1.7321,0;-3.5,-.866,0;-.5,-.866,0;-1.5,-.866,0;0,-1.7321,0;-3,-1.7321,0;-2,-1.7321,0;1,0,0;1.5,-.866,0;-3,0,0;-2,0,0;-.5,-2.5981,0;-3,-3.4641,0;2.5827,.3364,0;-1.5,-2.5981,0;-3.5,-2.5981,0;-4.5,.866,0;-2,1.7321,0;-2,-3.4641,0;1.6691,.7431,0;2.4781,-.6581,0;-4.8406,-3.723,0;-3.5,.866,0;-1.5,.866,0;-.25,.433,0;1.25,-2.1651,0;-4,-.866,0;-.0302,-2.7691,0;-.5868,-3.0905,0;-2.9132,-3.9565,0;-3.4698,-3.6351,0;2.7372,.8119,0;3.0717,.2325,0;-2,-2.5981,0;-3.883,-2.2767,0;-4.5,.366,0;-4.5,1.366,0;-5,.866,0;-1.567,1.9821,0;-2.433,1.4821,0;-2.25,2.1651,0;-1.75,-3.8971,0;-5.3104,-3.5519,0;
Duplicates	ChEBI188961_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188961_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188961_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188961_s0_p0.sdf