CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11490_p0 (9227)

Formula C₁₉H₂₁NO₃

MW 311.38

InChIKey UIQMVEYFGZJHCZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 23

Number_Rings 5

Number_Bonds 48

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 5

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.21

logP 1.6922

PSA 52.93

MR 91.4108

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.94876

PM7_Total_Energy_ev -3687.29353

PM7_Electronic_Energy_ev -30328.21528

PM7_Dipole_Debye 3.84912

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.412

PM7_LUMO_Energy_ev 0.181

PM7_COSMO_Area_square_ang 307.55

PM7_COSMO_Volue_cubic_ang 369.79

PM7_Electron_Affinity_ev -0.181

PM7_Ionization_Energy_ev 8.412

PM7_Energy_Gap_ev 8.593

PM7_Global_Hardness_ev 4.2965

PM7_Global_Softness_ev 0.2327475852438031

PM7_Chemical_Potential_ev -4.1155

PM7_Electronigativity_ev 4.1155

PM7_Back_Donation_Energy_ev -1.074125

PM7_Electrophilicity_ev 1.9710625218200861

OPENEYE_Name (3~{R},4~{R},4~{a}~{R},7~{S},7~{a}~{R},12~{b}~{S})-3-allyl-2,4,4~{a},7,7~{a},13-hexahydro-1~{H}-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol

SMILES c1cc(c2c3c1CC4C5C3(CCN4CC=C)C(O2)C(C=C5)O)O

Canonical_SMILES C=CCN1CC[C@@]23[C@@H]4[C@H]1Cc1c3c(O[C@H]2[C@H](C=C4)O)c(cc1)O

InChI 1/C19H21NO3/c1-2-8-20-9-7-19-12-4-6-15(22)18(19)23-17-14(21)5-3-11(16(17)19)10-13(12)20/h2-6,12-13,15,18,21-22H,1,7-10H2

InChI_3D 1S/C19H21NO3/c1-2-8-20-9-7-19-12-4-6-15(22)18(19)23-17-14(21)5-3-11(16(17)19)10-13(12)20/h2-6,12-13,15,18,21-22H,1,7-10H2/t12-,13+,15-,18-,19-/m0/s1

AuxInfo 1/0/N:9,10,1,7,2,8,12,19,13,11,3,14,16,6,15,4,5,17,18,20,22,23,21/rA:44cCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s2d5;;d7;;d9;s3;;s12;s7;s8;s11s14;s15;s4s12s14s17;s10;s13s16s19;s5s17;s6;s15;s1;s2;s7;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s19;s19;s22;s23;/rC:.8648,-.5226,0;;.8474,-1.5281,0;-.0369,-2.0184,0;-.9039,-1.5034,0;-.8842,-.4903,0;.826,-4.5359,0;-.0423,-5.0338,0;5.0511,-4.4486,0;4.5607,-3.5771,0;1.7083,-2.0368,0;-.0518,-4.0277,0;1.686,-4.0481,0;.8239,-3.5335,0;-.9106,-4.5359,0;1.6954,-3.042,0;-.9106,-3.5298,0;-.0423,-3.0217,0;3.5607,-3.5661,0;2.5608,-3.5551,0;-1.7134,-2.5237,0;-1.7409,.0255,0;-1.2508,-5.4763,0;1.3024,-.2807,0;.0093,.4999,0;1.2589,-4.7861,0;-.0423,-5.5338,0;5.5511,-4.4541,0;4.7964,-4.8788,0;4.8154,-3.1469,0;1.8845,-1.5689,0;2.1996,-2.1295,0;-.0573,-4.5277,0;-.5518,-4.0226,0;2.0655,-4.3736,0;1.5097,-4.516,0;.8289,-3.0335,0;-1.4031,-4.4496,0;2.1314,-2.7973,0;-1.3825,-3.695,0;3.5552,-4.0661,0;3.5662,-3.0661,0;-2.1784,-.2165,0;-1.743,-5.5641,0;

Duplicates DB11490_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11490_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11490_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11490_p0.sdf

Formula	C₁₉H₂₁NO₃
MW	311.38
InChIKey	UIQMVEYFGZJHCZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	23
Number_Rings	5
Number_Bonds	48
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	5
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.21
logP	1.6922
PSA	52.93
MR	91.4108
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.94876
PM7_Total_Energy_ev	-3687.29353
PM7_Electronic_Energy_ev	-30328.21528
PM7_Dipole_Debye	3.84912
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.412
PM7_LUMO_Energy_ev	0.181
PM7_COSMO_Area_square_ang	307.55
PM7_COSMO_Volue_cubic_ang	369.79
PM7_Electron_Affinity_ev	-0.181
PM7_Ionization_Energy_ev	8.412
PM7_Energy_Gap_ev	8.593
PM7_Global_Hardness_ev	4.2965
PM7_Global_Softness_ev	0.2327475852438031
PM7_Chemical_Potential_ev	-4.1155
PM7_Electronigativity_ev	4.1155
PM7_Back_Donation_Energy_ev	-1.074125
PM7_Electrophilicity_ev	1.9710625218200861
OPENEYE_Name	(3~{R},4~{R},4~{a}~{R},7~{S},7~{a}~{R},12~{b}~{S})-3-allyl-2,4,4~{a},7,7~{a},13-hexahydro-1~{H}-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
SMILES	c1cc(c2c3c1CC4C5C3(CCN4CC=C)C(O2)C(C=C5)O)O
Canonical_SMILES	C=CCN1CC[C@@]23[C@@H]4[C@H]1Cc1c3c(O[C@H]2[C@H](C=C4)O)c(cc1)O
InChI	1/C19H21NO3/c1-2-8-20-9-7-19-12-4-6-15(22)18(19)23-17-14(21)5-3-11(16(17)19)10-13(12)20/h2-6,12-13,15,18,21-22H,1,7-10H2
InChI_3D	1S/C19H21NO3/c1-2-8-20-9-7-19-12-4-6-15(22)18(19)23-17-14(21)5-3-11(16(17)19)10-13(12)20/h2-6,12-13,15,18,21-22H,1,7-10H2/t12-,13+,15-,18-,19-/m0/s1
AuxInfo	1/0/N:9,10,1,7,2,8,12,19,13,11,3,14,16,6,15,4,5,17,18,20,22,23,21/rA:44cCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s2d5;;d7;;d9;s3;;s12;s7;s8;s11s14;s15;s4s12s14s17;s10;s13s16s19;s5s17;s6;s15;s1;s2;s7;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s19;s19;s22;s23;/rC:.8648,-.5226,0;;.8474,-1.5281,0;-.0369,-2.0184,0;-.9039,-1.5034,0;-.8842,-.4903,0;.826,-4.5359,0;-.0423,-5.0338,0;5.0511,-4.4486,0;4.5607,-3.5771,0;1.7083,-2.0368,0;-.0518,-4.0277,0;1.686,-4.0481,0;.8239,-3.5335,0;-.9106,-4.5359,0;1.6954,-3.042,0;-.9106,-3.5298,0;-.0423,-3.0217,0;3.5607,-3.5661,0;2.5608,-3.5551,0;-1.7134,-2.5237,0;-1.7409,.0255,0;-1.2508,-5.4763,0;1.3024,-.2807,0;.0093,.4999,0;1.2589,-4.7861,0;-.0423,-5.5338,0;5.5511,-4.4541,0;4.7964,-4.8788,0;4.8154,-3.1469,0;1.8845,-1.5689,0;2.1996,-2.1295,0;-.0573,-4.5277,0;-.5518,-4.0226,0;2.0655,-4.3736,0;1.5097,-4.516,0;.8289,-3.0335,0;-1.4031,-4.4496,0;2.1314,-2.7973,0;-1.3825,-3.695,0;3.5552,-4.0661,0;3.5662,-3.0661,0;-2.1784,-.2165,0;-1.743,-5.5641,0;
Duplicates	DB11490_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11490_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11490_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11490_p0.sdf