CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01531_p0 (1738)

Formula C₁₇H₂₁NO₂

MW 271.36

InChIKey LNNWVNGFPYWNQE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 20

Number_Rings 5

Number_Bonds 45

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.11

logP 2.3892

PSA 32.7

MR 81.583

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -53.24432

PM7_Total_Energy_ev -3148.09593

PM7_Electronic_Energy_ev -25446.78483

PM7_Dipole_Debye 2.85705

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.484

PM7_LUMO_Energy_ev 0.179

PM7_COSMO_Area_square_ang 267.2

PM7_COSMO_Volue_cubic_ang 322.83

PM7_Electron_Affinity_ev -0.179

PM7_Ionization_Energy_ev 8.484

PM7_Energy_Gap_ev 8.663

PM7_Global_Hardness_ev 4.3315

PM7_Global_Softness_ev 0.23086690522913542

PM7_Chemical_Potential_ev -4.1525

PM7_Electronigativity_ev 4.1525

PM7_Back_Donation_Energy_ev -1.082875

PM7_Electrophilicity_ev 1.9904486032552233

OPENEYE_Name (3~{S},4~{R},4~{a}~{R},7~{a}~{S},12~{b}~{S})-3-methyl-2,4,4~{a},5,6,7,7~{a},13-octahydro-1~{H}-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol

SMILES c1cc(c2c3c1CC4C5C3(CCN4C)C(O2)CCC5)O

Canonical_SMILES CN1CC[C@@]23[C@@H]4[C@H]1Cc1c3c(O[C@H]2CCC4)c(cc1)O

InChI 1/C17H21NO2/c1-18-8-7-17-11-3-2-4-14(17)20-16-13(19)6-5-10(15(16)17)9-12(11)18/h5-6,11-12,14,19H,2-4,7-9H2,1H3

InChI_3D 1S/C17H21NO2/c1-18-8-7-17-11-3-2-4-14(17)20-16-13(19)6-5-10(15(16)17)9-12(11)18/h5-6,11-12,14,19H,2-4,7-9H2,1H3/t11-,12+,14-,17+/m0/s1

AuxInfo 1/0/N:17,8,9,10,1,2,11,12,7,3,13,14,6,15,4,5,16,18,20,19/rA:41cCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s2d5;s3;;s8;s8;;s11;s9;s7s13;s10;s4s11s13s15;;s12s14s17;s5s15;s6;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s17;s17;s17;s20;/rC:.8648,-.5226,0;;.8474,-1.5281,0;-.0369,-2.0184,0;-.9039,-1.5034,0;-.8842,-.4903,0;1.7083,-2.0368,0;-.0423,-5.0338,0;.826,-4.5359,0;-.9106,-4.5359,0;-.0518,-4.0277,0;1.686,-4.0481,0;.8239,-3.5335,0;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;1.3024,-.2807,0;.0093,.4999,0;1.8845,-1.5689,0;2.1996,-2.1295,0;.2787,-5.4171,0;-.3633,-5.4171,0;1.3184,-4.4489,0;.9964,-5.006,0;-1.0807,-5.0061,0;-1.4031,-4.4496,0;-.0573,-4.5277,0;-.5518,-4.0226,0;2.0655,-4.3736,0;1.5097,-4.516,0;.8289,-3.0335,0;2.1314,-2.7973,0;-1.3825,-3.695,0;3.5662,-3.0661,0;3.5552,-4.0661,0;4.0607,-3.5716,0;-2.1784,-.2165,0;

Duplicates DB01531_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01531_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01531_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01531_p0.sdf

Formula	C₁₇H₂₁NO₂
MW	271.36
InChIKey	LNNWVNGFPYWNQE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	20
Number_Rings	5
Number_Bonds	45
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.11
logP	2.3892
PSA	32.7
MR	81.583
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-53.24432
PM7_Total_Energy_ev	-3148.09593
PM7_Electronic_Energy_ev	-25446.78483
PM7_Dipole_Debye	2.85705
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.484
PM7_LUMO_Energy_ev	0.179
PM7_COSMO_Area_square_ang	267.2
PM7_COSMO_Volue_cubic_ang	322.83
PM7_Electron_Affinity_ev	-0.179
PM7_Ionization_Energy_ev	8.484
PM7_Energy_Gap_ev	8.663
PM7_Global_Hardness_ev	4.3315
PM7_Global_Softness_ev	0.23086690522913542
PM7_Chemical_Potential_ev	-4.1525
PM7_Electronigativity_ev	4.1525
PM7_Back_Donation_Energy_ev	-1.082875
PM7_Electrophilicity_ev	1.9904486032552233
OPENEYE_Name	(3~{S},4~{R},4~{a}~{R},7~{a}~{S},12~{b}~{S})-3-methyl-2,4,4~{a},5,6,7,7~{a},13-octahydro-1~{H}-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol
SMILES	c1cc(c2c3c1CC4C5C3(CCN4C)C(O2)CCC5)O
Canonical_SMILES	CN1CC[C@@]23[C@@H]4[C@H]1Cc1c3c(O[C@H]2CCC4)c(cc1)O
InChI	1/C17H21NO2/c1-18-8-7-17-11-3-2-4-14(17)20-16-13(19)6-5-10(15(16)17)9-12(11)18/h5-6,11-12,14,19H,2-4,7-9H2,1H3
InChI_3D	1S/C17H21NO2/c1-18-8-7-17-11-3-2-4-14(17)20-16-13(19)6-5-10(15(16)17)9-12(11)18/h5-6,11-12,14,19H,2-4,7-9H2,1H3/t11-,12+,14-,17+/m0/s1
AuxInfo	1/0/N:17,8,9,10,1,2,11,12,7,3,13,14,6,15,4,5,16,18,20,19/rA:41cCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s2d5;s3;;s8;s8;;s11;s9;s7s13;s10;s4s11s13s15;;s12s14s17;s5s15;s6;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s17;s17;s17;s20;/rC:.8648,-.5226,0;;.8474,-1.5281,0;-.0369,-2.0184,0;-.9039,-1.5034,0;-.8842,-.4903,0;1.7083,-2.0368,0;-.0423,-5.0338,0;.826,-4.5359,0;-.9106,-4.5359,0;-.0518,-4.0277,0;1.686,-4.0481,0;.8239,-3.5335,0;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;1.3024,-.2807,0;.0093,.4999,0;1.8845,-1.5689,0;2.1996,-2.1295,0;.2787,-5.4171,0;-.3633,-5.4171,0;1.3184,-4.4489,0;.9964,-5.006,0;-1.0807,-5.0061,0;-1.4031,-4.4496,0;-.0573,-4.5277,0;-.5518,-4.0226,0;2.0655,-4.3736,0;1.5097,-4.516,0;.8289,-3.0335,0;2.1314,-2.7973,0;-1.3825,-3.695,0;3.5662,-3.0661,0;3.5552,-4.0661,0;4.0607,-3.5716,0;-2.1784,-.2165,0;
Duplicates	DB01531_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01531_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01531_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01531_p0.sdf