CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16233_p0 (5483)

Formula C₁₉H₁₉NO₄

MW 325.36

InChIKey FVXCQULKSPVRPK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 24

Number_Rings 5

Number_Bonds 47

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.25

logP 2.7229

PSA 51.16

MR 92.602

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -81.63925

PM7_Total_Energy_ev -3955.92167

PM7_Electronic_Energy_ev -29832.60457

PM7_Dipole_Debye 2.38762

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.442

PM7_LUMO_Energy_ev 0.014

PM7_COSMO_Area_square_ang 327.67

PM7_COSMO_Volue_cubic_ang 367.91

PM7_Electron_Affinity_ev -0.014

PM7_Ionization_Energy_ev 8.442

PM7_Energy_Gap_ev 8.456

PM7_Global_Hardness_ev 4.228

PM7_Global_Softness_ev 0.23651844843897823

PM7_Chemical_Potential_ev -4.214

PM7_Electronigativity_ev 4.214

PM7_Back_Donation_Energy_ev -1.057

PM7_Electrophilicity_ev 2.100023178807947

OPENEYE_Name (1~{R},13~{S})-17-methoxy-5,7-dioxa-1-azapentacyclo[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(cc5CCN4C3)OC)O)OCO2

Canonical_SMILES COc1cc2CCN3[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

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/t15-/m0/s1

AuxInfo 1/0/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/rA:43cCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHH/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;/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;

Duplicates ChEBI16233_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16233_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16233_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16233_p0.sdf

Formula	C₁₉H₁₉NO₄
MW	325.36
InChIKey	FVXCQULKSPVRPK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	24
Number_Rings	5
Number_Bonds	47
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.25
logP	2.7229
PSA	51.16
MR	92.602
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-81.63925
PM7_Total_Energy_ev	-3955.92167
PM7_Electronic_Energy_ev	-29832.60457
PM7_Dipole_Debye	2.38762
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.442
PM7_LUMO_Energy_ev	0.014
PM7_COSMO_Area_square_ang	327.67
PM7_COSMO_Volue_cubic_ang	367.91
PM7_Electron_Affinity_ev	-0.014
PM7_Ionization_Energy_ev	8.442
PM7_Energy_Gap_ev	8.456
PM7_Global_Hardness_ev	4.228
PM7_Global_Softness_ev	0.23651844843897823
PM7_Chemical_Potential_ev	-4.214
PM7_Electronigativity_ev	4.214
PM7_Back_Donation_Energy_ev	-1.057
PM7_Electrophilicity_ev	2.100023178807947
OPENEYE_Name	(1~{R},13~{S})-17-methoxy-5,7-dioxa-1-azapentacyclo[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(cc5CCN4C3)OC)O)OCO2
Canonical_SMILES	COc1cc2CCN3[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
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/t15-/m0/s1
AuxInfo	1/0/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/rA:43cCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHH/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;/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;
Duplicates	ChEBI16233_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16233_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16233_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16233_p0.sdf