CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16892_p0 (13194)

Formula C₁₉H₂₃NO₄

MW 329.4

InChIKey INYYVPJSBIVGPH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 3

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 1.11

logP 1.956

PSA 59

MR 94.122

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -109.99805

PM7_Total_Energy_ev -4010.29473

PM7_Electronic_Energy_ev -33675.98636

PM7_Dipole_Debye 5.33993

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.614

PM7_LUMO_Energy_ev 0.067

PM7_COSMO_Area_square_ang 317.23

PM7_COSMO_Volue_cubic_ang 391.16

PM7_Electron_Affinity_ev -0.067

PM7_Ionization_Energy_ev 8.614

PM7_Energy_Gap_ev 8.681

PM7_Global_Hardness_ev 4.3405

PM7_Global_Softness_ev 0.23038820412394886

PM7_Chemical_Potential_ev -4.2735

PM7_Electronigativity_ev 4.2735

PM7_Back_Donation_Energy_ev -1.085125

PM7_Electrophilicity_ev 2.103767106324156

OPENEYE_Name (1~{R},9~{S},10~{S},17~{R})-3-hydroxy-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2(7),3,5,11-tetraen-13-one

SMILES c1cc(c(c2c1CC3C4C2(CC(=O)C(=C4)OC)CCN3C)O)OC

Canonical_SMILES COC1=C[C@@H]2[C@@H]3Cc4c([C@@]2(CC1=O)CCN3C)c(O)c(cc4)OC

InChI 1/C19H23NO4/c1-20-7-6-19-10-14(21)16(24-3)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9,12-13,22H,6-8,10H2,1-3H3

InChI_3D 1S/C19H23NO4/c1-20-7-6-19-10-14(21)16(24-3)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9,12-13,22H,6-8,10H2,1-3H3/t12-,13+,19-/m1/s1

AuxInfo 1/0/N:17,18,19,1,2,12,13,10,7,11,3,14,15,9,5,8,4,6,16,20,21,22,23,24/rA:47cCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;s4d5;;d7;s8;s3;s9;;s12;s7;s10s14;s4s11s12s14;;;;s13s15s17;d9;s6;s5s18;s8s19;s1;s2;s7;s10;s10;s11;s11;s12;s12;s13;s13;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;5.033,.5095,0;4.5147,-.3846,0;2.0743,1.7953,0;3.4818,-.38,0;2.0743,1.033,0;1.5521,1.931,0;3.4878,1.4053,0;2.9436,2.2895,0;2.9694,.5112,0;1.6495,4.5216,0;.5258,-2.6303,0;6.5306,-.3607,0;2.0743,2.8239,0;5.012,-1.2522,0;2.0672,-1.7609,0;.024,-1.7654,0;6.033,.5067,0;.2681,1.3319,0;-.5,-.0008,0;4.7688,1.8413,0;1.5824,1.8851,0;1.9906,2.2882,0;3.5669,-.8727,0;3.0115,-.5497,0;1.9866,.5407,0;1.582,.9458,0;1.1691,1.6095,0;1.1699,2.2534,0;3.7381,.9724,0;3.2971,2.6431,0;2.1345,4.6429,0;1.1644,4.4002,0;1.5281,5.0066,0;.9583,-2.3795,0;.0933,-2.8812,0;.7767,-3.0628,0;6.9643,-.1119,0;6.0969,-.6095,0;6.7794,-.7944,0;2.5672,-1.7586,0;

Duplicates DB16892_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16892_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16892_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16892_p0.sdf

Formula	C₁₉H₂₃NO₄
MW	329.4
InChIKey	INYYVPJSBIVGPH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	3
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	1.11
logP	1.956
PSA	59
MR	94.122
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-109.99805
PM7_Total_Energy_ev	-4010.29473
PM7_Electronic_Energy_ev	-33675.98636
PM7_Dipole_Debye	5.33993
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.614
PM7_LUMO_Energy_ev	0.067
PM7_COSMO_Area_square_ang	317.23
PM7_COSMO_Volue_cubic_ang	391.16
PM7_Electron_Affinity_ev	-0.067
PM7_Ionization_Energy_ev	8.614
PM7_Energy_Gap_ev	8.681
PM7_Global_Hardness_ev	4.3405
PM7_Global_Softness_ev	0.23038820412394886
PM7_Chemical_Potential_ev	-4.2735
PM7_Electronigativity_ev	4.2735
PM7_Back_Donation_Energy_ev	-1.085125
PM7_Electrophilicity_ev	2.103767106324156
OPENEYE_Name	(1~{R},9~{S},10~{S},17~{R})-3-hydroxy-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2(7),3,5,11-tetraen-13-one
SMILES	c1cc(c(c2c1CC3C4C2(CC(=O)C(=C4)OC)CCN3C)O)OC
Canonical_SMILES	COC1=C[C@@H]2[C@@H]3Cc4c([C@@]2(CC1=O)CCN3C)c(O)c(cc4)OC
InChI	1/C19H23NO4/c1-20-7-6-19-10-14(21)16(24-3)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9,12-13,22H,6-8,10H2,1-3H3
InChI_3D	1S/C19H23NO4/c1-20-7-6-19-10-14(21)16(24-3)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9,12-13,22H,6-8,10H2,1-3H3/t12-,13+,19-/m1/s1
AuxInfo	1/0/N:17,18,19,1,2,12,13,10,7,11,3,14,15,9,5,8,4,6,16,20,21,22,23,24/rA:47cCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;s4d5;;d7;s8;s3;s9;;s12;s7;s10s14;s4s11s12s14;;;;s13s15s17;d9;s6;s5s18;s8s19;s1;s2;s7;s10;s10;s11;s11;s12;s12;s13;s13;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;5.033,.5095,0;4.5147,-.3846,0;2.0743,1.7953,0;3.4818,-.38,0;2.0743,1.033,0;1.5521,1.931,0;3.4878,1.4053,0;2.9436,2.2895,0;2.9694,.5112,0;1.6495,4.5216,0;.5258,-2.6303,0;6.5306,-.3607,0;2.0743,2.8239,0;5.012,-1.2522,0;2.0672,-1.7609,0;.024,-1.7654,0;6.033,.5067,0;.2681,1.3319,0;-.5,-.0008,0;4.7688,1.8413,0;1.5824,1.8851,0;1.9906,2.2882,0;3.5669,-.8727,0;3.0115,-.5497,0;1.9866,.5407,0;1.582,.9458,0;1.1691,1.6095,0;1.1699,2.2534,0;3.7381,.9724,0;3.2971,2.6431,0;2.1345,4.6429,0;1.1644,4.4002,0;1.5281,5.0066,0;.9583,-2.3795,0;.0933,-2.8812,0;.7767,-3.0628,0;6.9643,-.1119,0;6.0969,-.6095,0;6.7794,-.7944,0;2.5672,-1.7586,0;
Duplicates	DB16892_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16892_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16892_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16892_p0.sdf