CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01547_p0 (1761)

Formula C₁₉H₂₇NO₄

MW 333.43

InChIKey LCAHPIFLPICNRW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.2

logP 1.4156

PSA 62.16

MR 95.3346

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -143.92155

PM7_Total_Energy_ev -4065.06277

PM7_Electronic_Energy_ev -35818.86518

PM7_Dipole_Debye 3.70567

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.719

PM7_LUMO_Energy_ev 0.207

PM7_COSMO_Area_square_ang 322.69

PM7_COSMO_Volue_cubic_ang 406.96

PM7_Electron_Affinity_ev -0.207

PM7_Ionization_Energy_ev 8.719

PM7_Energy_Gap_ev 8.926

PM7_Global_Hardness_ev 4.463

PM7_Global_Softness_ev 0.22406453058480844

PM7_Chemical_Potential_ev -4.256

PM7_Electronigativity_ev 4.256

PM7_Back_Donation_Energy_ev -1.11575

PM7_Electrophilicity_ev 2.029300470535514

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

SMILES c1cc(c(c2c1CC3C4(C2(CCN3C)CC(CC4)O)O)OC)OC

Canonical_SMILES COc1c(OC)ccc2c1[C@]13CCN([C@@H](C2)[C@]3(O)CC[C@H](C1)O)C

InChI 1/C19H27NO4/c1-20-9-8-18-11-13(21)6-7-19(18,22)15(20)10-12-4-5-14(23-2)17(24-3)16(12)18/h4-5,13,15,21-22H,6-11H2,1-3H3

InChI_3D 1S/C19H27NO4/c1-20-9-8-18-11-13(21)6-7-19(18,22)15(20)10-12-4-5-14(23-2)17(24-3)16(12)18/h4-5,13,15,21-22H,6-11H2,1-3H3/t13-,15+,18+,19-/m1/s1

AuxInfo 1/0/N:17,18,19,1,2,8,9,10,12,7,11,3,14,5,13,4,6,15,16,20,21,22,23,24/rA:51cCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;s4d5;s3;;s8;;;s10;s7;s8s11;s4s10s11;s9s13s15;;;;s12s13s17;s14;s16;s5s18;s6s19;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s21;s22;/rC:.5188,.8993,0;;1.5521,.9024,0;2.0744,.0043,0;.5222,-.8983,0;1.5633,-.8971,0;2.0743,1.7953,0;5.033,.5095,0;4.5186,1.4084,0;2.0743,1.033,0;3.4818,-.38,0;1.5521,1.931,0;2.9436,2.2895,0;4.5147,-.3846,0;2.9694,.5112,0;3.4878,1.4053,0;1.6495,4.5216,0;-.976,-1.7674,0;1.571,-2.6291,0;2.0743,2.8239,0;6.1576,-.9875,0;3.9883,.5396,0;.024,-1.7654,0;2.0672,-1.7609,0;.2681,1.3319,0;-.5,-.0008,0;1.5824,1.8851,0;1.9906,2.2882,0;5.417,.8297,0;5.4152,.1872,0;4.4314,1.9007,0;4.9887,1.5787,0;1.9866,.5407,0;1.582,.9458,0;3.5669,-.8727,0;3.0115,-.5497,0;1.1691,1.6095,0;1.1699,2.2534,0;3.2971,2.6431,0;4.4261,-.8767,0;2.1345,4.6429,0;1.1644,4.4002,0;1.5281,5.0066,0;-.977,-1.2674,0;-.975,-2.2674,0;-1.476,-1.7684,0;2.0052,-2.8772,0;1.1369,-2.3811,0;1.323,-3.0633,0;6.2431,-1.4801,0;4.4883,.5399,0;

Duplicates DB01547_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01547_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01547_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01547_p0.sdf

Formula	C₁₉H₂₇NO₄
MW	333.43
InChIKey	LCAHPIFLPICNRW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.2
logP	1.4156
PSA	62.16
MR	95.3346
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-143.92155
PM7_Total_Energy_ev	-4065.06277
PM7_Electronic_Energy_ev	-35818.86518
PM7_Dipole_Debye	3.70567
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.719
PM7_LUMO_Energy_ev	0.207
PM7_COSMO_Area_square_ang	322.69
PM7_COSMO_Volue_cubic_ang	406.96
PM7_Electron_Affinity_ev	-0.207
PM7_Ionization_Energy_ev	8.719
PM7_Energy_Gap_ev	8.926
PM7_Global_Hardness_ev	4.463
PM7_Global_Softness_ev	0.22406453058480844
PM7_Chemical_Potential_ev	-4.256
PM7_Electronigativity_ev	4.256
PM7_Back_Donation_Energy_ev	-1.11575
PM7_Electrophilicity_ev	2.029300470535514
OPENEYE_Name	(1~{S},9~{S},10~{S},13~{R},17~{R})-3,4-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2(7),3,5-triene-10,13-diol
SMILES	c1cc(c(c2c1CC3C4(C2(CCN3C)CC(CC4)O)O)OC)OC
Canonical_SMILES	COc1c(OC)ccc2c1[C@]13CCN([C@@H](C2)[C@]3(O)CC[C@H](C1)O)C
InChI	1/C19H27NO4/c1-20-9-8-18-11-13(21)6-7-19(18,22)15(20)10-12-4-5-14(23-2)17(24-3)16(12)18/h4-5,13,15,21-22H,6-11H2,1-3H3
InChI_3D	1S/C19H27NO4/c1-20-9-8-18-11-13(21)6-7-19(18,22)15(20)10-12-4-5-14(23-2)17(24-3)16(12)18/h4-5,13,15,21-22H,6-11H2,1-3H3/t13-,15+,18+,19-/m1/s1
AuxInfo	1/0/N:17,18,19,1,2,8,9,10,12,7,11,3,14,5,13,4,6,15,16,20,21,22,23,24/rA:51cCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;s4d5;s3;;s8;;;s10;s7;s8s11;s4s10s11;s9s13s15;;;;s12s13s17;s14;s16;s5s18;s6s19;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s21;s22;/rC:.5188,.8993,0;;1.5521,.9024,0;2.0744,.0043,0;.5222,-.8983,0;1.5633,-.8971,0;2.0743,1.7953,0;5.033,.5095,0;4.5186,1.4084,0;2.0743,1.033,0;3.4818,-.38,0;1.5521,1.931,0;2.9436,2.2895,0;4.5147,-.3846,0;2.9694,.5112,0;3.4878,1.4053,0;1.6495,4.5216,0;-.976,-1.7674,0;1.571,-2.6291,0;2.0743,2.8239,0;6.1576,-.9875,0;3.9883,.5396,0;.024,-1.7654,0;2.0672,-1.7609,0;.2681,1.3319,0;-.5,-.0008,0;1.5824,1.8851,0;1.9906,2.2882,0;5.417,.8297,0;5.4152,.1872,0;4.4314,1.9007,0;4.9887,1.5787,0;1.9866,.5407,0;1.582,.9458,0;3.5669,-.8727,0;3.0115,-.5497,0;1.1691,1.6095,0;1.1699,2.2534,0;3.2971,2.6431,0;4.4261,-.8767,0;2.1345,4.6429,0;1.1644,4.4002,0;1.5281,5.0066,0;-.977,-1.2674,0;-.975,-2.2674,0;-1.476,-1.7684,0;2.0052,-2.8772,0;1.1369,-2.3811,0;1.323,-3.0633,0;6.2431,-1.4801,0;4.4883,.5399,0;
Duplicates	DB01547_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01547_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01547_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01547_p0.sdf