CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17225_p0 (6231)

Formula C₁₉H₂₁NO₄

MW 327.38

InChIKey GVTRUVGBZQJVTF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.58

logP 1.8761

PSA 59

MR 93.648

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -85.70321

PM7_Total_Energy_ev -3982.63755

PM7_Electronic_Energy_ev -32141.57368

PM7_Dipole_Debye 7.54258

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.791

PM7_LUMO_Energy_ev -0.423

PM7_COSMO_Area_square_ang 322.64

PM7_COSMO_Volue_cubic_ang 380.07

PM7_Electron_Affinity_ev 0.423

PM7_Ionization_Energy_ev 8.791

PM7_Energy_Gap_ev 8.368

PM7_Global_Hardness_ev 4.184

PM7_Global_Softness_ev 0.2390057361376673

PM7_Chemical_Potential_ev -4.607

PM7_Electronigativity_ev 4.607

PM7_Back_Donation_Energy_ev -1.046

PM7_Electrophilicity_ev 2.5363825286806883

OPENEYE_Name (1~{S},9~{R},17~{S})-3-hydroxy-4,13-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2(7),3,5,10,13-pentaen-12-one

SMILES c1cc(c(c2c1CC3C4=CC(=O)C(=CC24CCN3C)OC)O)OC

Canonical_SMILES COC1=C[C@@]23CCN([C@@H](C2=CC1=O)Cc1c3c(O)c(cc1)OC)C

InChI 1/C19H21NO4/c1-20-7-6-19-10-16(24-3)14(21)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9-10,13,22H,6-8H2,1-3H3

InChI_3D 1S/C19H21NO4/c1-20-7-6-19-10-16(24-3)14(21)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9-10,13,22H,6-8H2,1-3H3/t13-,19+/m1/s1

AuxInfo 1/0/N:17,18,19,1,2,13,14,12,7,8,3,10,15,11,5,9,4,6,16,20,21,22,23,24/rA:45cCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;s4d5;;;d8;d7;s7s9;s3;;s13;s10s12;s4s8s10s13;;;;s14s15s17;d11;s6;s5s18;s9s19;s1;s2;s7;s8;s12;s12;s13;s13;s14;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s22;/rC:.5188,.8993,0;;1.5521,.9024,0;2.0744,.0043,0;.5222,-.8983,0;1.5633,-.8971,0;4.5186,1.4084,0;3.4818,-.38,0;4.5147,-.3846,0;3.4878,1.4053,0;5.033,.5095,0;2.0743,1.7953,0;2.0743,1.033,0;1.5521,1.931,0;2.9436,2.2895,0;2.9694,.5112,0;1.6495,4.5216,0;.5258,-2.6303,0;6.012,-1.2553,0;2.0743,2.8239,0;6.033,.5067,0;2.0672,-1.7609,0;.024,-1.7654,0;5.012,-1.2522,0;.2681,1.3319,0;-.5,-.0008,0;4.7688,1.8413,0;3.2304,-.8122,0;1.5824,1.8851,0;1.9906,2.2882,0;1.9866,.5407,0;1.582,.9458,0;1.1691,1.6095,0;1.1699,2.2534,0;3.2971,2.6431,0;1.1644,4.4002,0;2.1345,4.6429,0;1.5281,5.0066,0;.9583,-2.3795,0;.0933,-2.8812,0;.7767,-3.0628,0;6.0136,-.7553,0;6.0105,-1.7553,0;6.512,-1.2568,0;2.5672,-1.7586,0;

Duplicates ChEBI17225_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17225_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17225_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17225_p0.sdf

Formula	C₁₉H₂₁NO₄
MW	327.38
InChIKey	GVTRUVGBZQJVTF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.58
logP	1.8761
PSA	59
MR	93.648
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-85.70321
PM7_Total_Energy_ev	-3982.63755
PM7_Electronic_Energy_ev	-32141.57368
PM7_Dipole_Debye	7.54258
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.791
PM7_LUMO_Energy_ev	-0.423
PM7_COSMO_Area_square_ang	322.64
PM7_COSMO_Volue_cubic_ang	380.07
PM7_Electron_Affinity_ev	0.423
PM7_Ionization_Energy_ev	8.791
PM7_Energy_Gap_ev	8.368
PM7_Global_Hardness_ev	4.184
PM7_Global_Softness_ev	0.2390057361376673
PM7_Chemical_Potential_ev	-4.607
PM7_Electronigativity_ev	4.607
PM7_Back_Donation_Energy_ev	-1.046
PM7_Electrophilicity_ev	2.5363825286806883
OPENEYE_Name	(1~{S},9~{R},17~{S})-3-hydroxy-4,13-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2(7),3,5,10,13-pentaen-12-one
SMILES	c1cc(c(c2c1CC3C4=CC(=O)C(=CC24CCN3C)OC)O)OC
Canonical_SMILES	COC1=C[C@@]23CCN([C@@H](C2=CC1=O)Cc1c3c(O)c(cc1)OC)C
InChI	1/C19H21NO4/c1-20-7-6-19-10-16(24-3)14(21)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9-10,13,22H,6-8H2,1-3H3
InChI_3D	1S/C19H21NO4/c1-20-7-6-19-10-16(24-3)14(21)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9-10,13,22H,6-8H2,1-3H3/t13-,19+/m1/s1
AuxInfo	1/0/N:17,18,19,1,2,13,14,12,7,8,3,10,15,11,5,9,4,6,16,20,21,22,23,24/rA:45cCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;s4d5;;;d8;d7;s7s9;s3;;s13;s10s12;s4s8s10s13;;;;s14s15s17;d11;s6;s5s18;s9s19;s1;s2;s7;s8;s12;s12;s13;s13;s14;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s22;/rC:.5188,.8993,0;;1.5521,.9024,0;2.0744,.0043,0;.5222,-.8983,0;1.5633,-.8971,0;4.5186,1.4084,0;3.4818,-.38,0;4.5147,-.3846,0;3.4878,1.4053,0;5.033,.5095,0;2.0743,1.7953,0;2.0743,1.033,0;1.5521,1.931,0;2.9436,2.2895,0;2.9694,.5112,0;1.6495,4.5216,0;.5258,-2.6303,0;6.012,-1.2553,0;2.0743,2.8239,0;6.033,.5067,0;2.0672,-1.7609,0;.024,-1.7654,0;5.012,-1.2522,0;.2681,1.3319,0;-.5,-.0008,0;4.7688,1.8413,0;3.2304,-.8122,0;1.5824,1.8851,0;1.9906,2.2882,0;1.9866,.5407,0;1.582,.9458,0;1.1691,1.6095,0;1.1699,2.2534,0;3.2971,2.6431,0;1.1644,4.4002,0;2.1345,4.6429,0;1.5281,5.0066,0;.9583,-2.3795,0;.0933,-2.8812,0;.7767,-3.0628,0;6.0136,-.7553,0;6.0105,-1.7553,0;6.512,-1.2568,0;2.5672,-1.7586,0;
Duplicates	ChEBI17225_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17225_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17225_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17225_p0.sdf