CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16233_p7 (5484)

Formula C₁₉H₂₀NO₄

MW 326.37

InChIKey FVXCQULKSPVRPK-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 2.25

logP 2.9371

PSA 52.36

MR 93.5647

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 51.80116

PM7_Total_Energy_ev -3963.45061

PM7_Electronic_Energy_ev -30283.09899

PM7_Dipole_Debye 5.62787

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.567

PM7_LUMO_Energy_ev -3.549

PM7_COSMO_Area_square_ang 327.87

PM7_COSMO_Volue_cubic_ang 371.13

PM7_Electron_Affinity_ev 3.549

PM7_Ionization_Energy_ev 11.567

PM7_Energy_Gap_ev 8.018

PM7_Global_Hardness_ev 4.009

PM7_Global_Softness_ev 0.24943876278373658

PM7_Chemical_Potential_ev -7.558

PM7_Electronigativity_ev 7.558

PM7_Back_Donation_Energy_ev -1.00225

PM7_Electrophilicity_ev 7.12439062110252

OPENEYE_Name (1~{R},13~{S})-17-methoxy-5,7-dioxa-1-azoniapentacyclo[11.8.0.0^{3,11}.0^{4,8}.0^{14,19}]henicosa-3(11),4(8),9,14,16,18-hexaen-16-ol

SMILES c1cc2c(c3c1CC4c5cc(c(cc5CC[NH+]4C3)OC)O)OCO2

Canonical_SMILES COc1cc2CC[N@H+]3[C@H](c2cc1O)Cc1c(C3)c2OCOc2cc1

InChI 1/C19H19NO4/c1-22-18-7-12-4-5-20-9-14-11(2-3-17-19(14)24-10-23-17)6-15(20)13(12)8-16(18)21/h2-3,7-8,15,21H,4-6,9-10H2,1H3/p+1/fC19H20NO4/h20H/q+1

InChI_3D 1S/C19H19NO4/c1-22-18-7-12-4-5-20-9-14-11(2-3-17-19(14)24-10-23-17)6-15(20)13(12)8-16(18)21/h2-3,7-8,15,21H,4-6,9-10H2,1H3/p+1/t15-/m0/s1

AuxInfo 1/1/N:19,1,2,14,16,13,3,4,15,17,5,6,7,8,18,11,9,12,10,20,23,24,21,22/F:m/rA:44cCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;d4s6;d5;s2;s8d9;s4;s3d11;s5;s6;s8;s14;;s7s13;;s15s16s18;s9s17;s10s17;s11;s12s19;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s23;s20;/rC:5.2418,.9866,0;6.115,1.4934,0;.0038,1.0052,0;1.7412,-.0032,0;4.3599,1.4938,0;.8743,1.5037,0;1.7427,.9968,0;4.3666,2.5046,0;6.1148,2.5014,0;5.2386,3.0109,0;.8742,-.5046,0;;3.4877,.9939,0;.8701,2.5181,0;3.4958,3.0134,0;1.7492,3.0202,0;6.9944,4.025,0;2.6162,1.4983,0;-.8688,-1.4984,0;2.622,2.511,0;6.9944,3.0093,0;5.2351,4.025,0;.8746,-1.5046,0;-.8669,-.4984,0;5.2428,.4866,0;6.5483,1.2439,0;-.4283,1.2568,0;2.1741,-.2534,0;3.8082,.6101,0;3.1656,.6114,0;.3778,2.4307,0;.6999,2.9882,0;3.1755,3.3974,0;3.8187,3.3951,0;1.4296,3.4047,0;2.0723,3.4017,0;6.9944,4.525,0;7.4944,4.025,0;2.1842,1.7501,0;-1.3688,-1.4975,0;-.3688,-1.4993,0;-.8697,-1.9984,0;1.3077,-1.7544,0;3.0541,2.2594,0;

Duplicates ChEBI16233_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16233_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16233_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16233_p7.sdf

Formula	C₁₉H₂₀NO₄
MW	326.37
InChIKey	FVXCQULKSPVRPK-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	2.25
logP	2.9371
PSA	52.36
MR	93.5647
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	51.80116
PM7_Total_Energy_ev	-3963.45061
PM7_Electronic_Energy_ev	-30283.09899
PM7_Dipole_Debye	5.62787
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.567
PM7_LUMO_Energy_ev	-3.549
PM7_COSMO_Area_square_ang	327.87
PM7_COSMO_Volue_cubic_ang	371.13
PM7_Electron_Affinity_ev	3.549
PM7_Ionization_Energy_ev	11.567
PM7_Energy_Gap_ev	8.018
PM7_Global_Hardness_ev	4.009
PM7_Global_Softness_ev	0.24943876278373658
PM7_Chemical_Potential_ev	-7.558
PM7_Electronigativity_ev	7.558
PM7_Back_Donation_Energy_ev	-1.00225
PM7_Electrophilicity_ev	7.12439062110252
OPENEYE_Name	(1~{R},13~{S})-17-methoxy-5,7-dioxa-1-azoniapentacyclo[11.8.0.0^{3,11}.0^{4,8}.0^{14,19}]henicosa-3(11),4(8),9,14,16,18-hexaen-16-ol
SMILES	c1cc2c(c3c1CC4c5cc(c(cc5CC[NH+]4C3)OC)O)OCO2
Canonical_SMILES	COc1cc2CC[N@H+]3[C@H](c2cc1O)Cc1c(C3)c2OCOc2cc1
InChI	1/C19H19NO4/c1-22-18-7-12-4-5-20-9-14-11(2-3-17-19(14)24-10-23-17)6-15(20)13(12)8-16(18)21/h2-3,7-8,15,21H,4-6,9-10H2,1H3/p+1/fC19H20NO4/h20H/q+1
InChI_3D	1S/C19H19NO4/c1-22-18-7-12-4-5-20-9-14-11(2-3-17-19(14)24-10-23-17)6-15(20)13(12)8-16(18)21/h2-3,7-8,15,21H,4-6,9-10H2,1H3/p+1/t15-/m0/s1
AuxInfo	1/1/N:19,1,2,14,16,13,3,4,15,17,5,6,7,8,18,11,9,12,10,20,23,24,21,22/F:m/rA:44cCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;d4s6;d5;s2;s8d9;s4;s3d11;s5;s6;s8;s14;;s7s13;;s15s16s18;s9s17;s10s17;s11;s12s19;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s23;s20;/rC:5.2418,.9866,0;6.115,1.4934,0;.0038,1.0052,0;1.7412,-.0032,0;4.3599,1.4938,0;.8743,1.5037,0;1.7427,.9968,0;4.3666,2.5046,0;6.1148,2.5014,0;5.2386,3.0109,0;.8742,-.5046,0;;3.4877,.9939,0;.8701,2.5181,0;3.4958,3.0134,0;1.7492,3.0202,0;6.9944,4.025,0;2.6162,1.4983,0;-.8688,-1.4984,0;2.622,2.511,0;6.9944,3.0093,0;5.2351,4.025,0;.8746,-1.5046,0;-.8669,-.4984,0;5.2428,.4866,0;6.5483,1.2439,0;-.4283,1.2568,0;2.1741,-.2534,0;3.8082,.6101,0;3.1656,.6114,0;.3778,2.4307,0;.6999,2.9882,0;3.1755,3.3974,0;3.8187,3.3951,0;1.4296,3.4047,0;2.0723,3.4017,0;6.9944,4.525,0;7.4944,4.025,0;2.1842,1.7501,0;-1.3688,-1.4975,0;-.3688,-1.4993,0;-.8697,-1.9984,0;1.3077,-1.7544,0;3.0541,2.2594,0;
Duplicates	ChEBI16233_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16233_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16233_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16233_p7.sdf