CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01183_p0 (1385)

Formula C₁₉H₂₁NO₄

MW 327.38

InChIKey UZHSEJADLWPNLE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 24

Number_Rings 5

Number_Bonds 49

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.26

logP 1.2393

PSA 70

MR 92.1228

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -104.23134

PM7_Total_Energy_ev -3983.39285

PM7_Electronic_Energy_ev -33403.74844

PM7_Dipole_Debye 6.42238

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.75

PM7_LUMO_Energy_ev -0.176

PM7_COSMO_Area_square_ang 308.74

PM7_COSMO_Volue_cubic_ang 379.26

PM7_Electron_Affinity_ev 0.176

PM7_Ionization_Energy_ev 8.75

PM7_Energy_Gap_ev 8.574

PM7_Global_Hardness_ev 4.287

PM7_Global_Softness_ev 0.2332633543270352

PM7_Chemical_Potential_ev -4.463

PM7_Electronigativity_ev 4.463

PM7_Back_Donation_Energy_ev -1.07175

PM7_Electrophilicity_ev 2.323112782831817

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

SMILES c1cc(c2c3c1CC4C5(C3(CCN4CC=C)C(O2)C(=O)CC5)O)O

Canonical_SMILES C=CCN1CC[C@@]23[C@@]4([C@H]1Cc1c3c(O[C@H]2C(=O)CC4)c(cc1)O)O

InChI 1/C19H21NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h2-4,14,17,21,23H,1,5-10H2

InChI_3D 1S/C19H21NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h2-4,14,17,21,23H,1,5-10H2/t14-,17+,18+,19-/m1/s1

AuxInfo 1/0/N:8,9,1,2,11,12,13,19,14,10,3,6,7,16,4,5,15,17,18,20,23,21,24,22/rA:45cCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s2d5;;;d8;s3;s7;s11;;s13;s7;s10;s4s13s15;s12s16s17;s9;s14s16s19;d7;s5s15;s6;s18;s1;s2;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s19;s19;s23;s24;/rC:.8648,-.5226,0;;.8474,-1.5281,0;-.0369,-2.0184,0;-.9039,-1.5034,0;-.8842,-.4903,0;-.9106,-4.5359,0;5.0511,-4.4486,0;4.5607,-3.5771,0;1.7083,-2.0368,0;-.0423,-5.0338,0;.826,-4.5359,0;-.0518,-4.0277,0;1.686,-4.0481,0;-.9106,-3.5298,0;1.6954,-3.042,0;-.0423,-3.0217,0;.8239,-3.5335,0;3.5607,-3.5661,0;2.5608,-3.5551,0;-1.7759,-5.0372,0;-1.7134,-2.5237,0;-1.7409,.0255,0;.834,-2.5336,0;1.3024,-.2807,0;.0093,.4999,0;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;.2787,-5.4171,0;-.3633,-5.4171,0;1.3184,-4.4489,0;.9964,-5.006,0;-.0573,-4.5277,0;-.5518,-4.0226,0;2.0655,-4.3736,0;1.5097,-4.516,0;-1.3825,-3.695,0;2.1314,-2.7973,0;3.5552,-4.0661,0;3.5662,-3.0661,0;-2.1784,-.2165,0;.4035,-2.2792,0;

Duplicates DB01183_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01183_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01183_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01183_p0.sdf

Formula	C₁₉H₂₁NO₄
MW	327.38
InChIKey	UZHSEJADLWPNLE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	24
Number_Rings	5
Number_Bonds	49
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.26
logP	1.2393
PSA	70
MR	92.1228
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-104.23134
PM7_Total_Energy_ev	-3983.39285
PM7_Electronic_Energy_ev	-33403.74844
PM7_Dipole_Debye	6.42238
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.75
PM7_LUMO_Energy_ev	-0.176
PM7_COSMO_Area_square_ang	308.74
PM7_COSMO_Volue_cubic_ang	379.26
PM7_Electron_Affinity_ev	0.176
PM7_Ionization_Energy_ev	8.75
PM7_Energy_Gap_ev	8.574
PM7_Global_Hardness_ev	4.287
PM7_Global_Softness_ev	0.2332633543270352
PM7_Chemical_Potential_ev	-4.463
PM7_Electronigativity_ev	4.463
PM7_Back_Donation_Energy_ev	-1.07175
PM7_Electrophilicity_ev	2.323112782831817
OPENEYE_Name	(3~{R},4~{R},4~{a}~{S},7~{a}~{R},12~{b}~{S})-3-allyl-4~{a},9-dihydroxy-2,4,5,6,7~{a},13-hexahydro-1~{H}-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
SMILES	c1cc(c2c3c1CC4C5(C3(CCN4CC=C)C(O2)C(=O)CC5)O)O
Canonical_SMILES	C=CCN1CC[C@@]23[C@@]4([C@H]1Cc1c3c(O[C@H]2C(=O)CC4)c(cc1)O)O
InChI	1/C19H21NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h2-4,14,17,21,23H,1,5-10H2
InChI_3D	1S/C19H21NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h2-4,14,17,21,23H,1,5-10H2/t14-,17+,18+,19-/m1/s1
AuxInfo	1/0/N:8,9,1,2,11,12,13,19,14,10,3,6,7,16,4,5,15,17,18,20,23,21,24,22/rA:45cCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s2d5;;;d8;s3;s7;s11;;s13;s7;s10;s4s13s15;s12s16s17;s9;s14s16s19;d7;s5s15;s6;s18;s1;s2;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s19;s19;s23;s24;/rC:.8648,-.5226,0;;.8474,-1.5281,0;-.0369,-2.0184,0;-.9039,-1.5034,0;-.8842,-.4903,0;-.9106,-4.5359,0;5.0511,-4.4486,0;4.5607,-3.5771,0;1.7083,-2.0368,0;-.0423,-5.0338,0;.826,-4.5359,0;-.0518,-4.0277,0;1.686,-4.0481,0;-.9106,-3.5298,0;1.6954,-3.042,0;-.0423,-3.0217,0;.8239,-3.5335,0;3.5607,-3.5661,0;2.5608,-3.5551,0;-1.7759,-5.0372,0;-1.7134,-2.5237,0;-1.7409,.0255,0;.834,-2.5336,0;1.3024,-.2807,0;.0093,.4999,0;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;.2787,-5.4171,0;-.3633,-5.4171,0;1.3184,-4.4489,0;.9964,-5.006,0;-.0573,-4.5277,0;-.5518,-4.0226,0;2.0655,-4.3736,0;1.5097,-4.516,0;-1.3825,-3.695,0;2.1314,-2.7973,0;3.5552,-4.0661,0;3.5662,-3.0661,0;-2.1784,-.2165,0;.4035,-2.2792,0;
Duplicates	DB01183_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01183_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01183_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01183_p0.sdf