CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192658_p0 (106223)

Formula C₂₀H₂₅NO₄

MW 343.42

InChIKey JLVNEHKORQFVQJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 25

Number_Rings 6

Number_Bonds 55

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.52

logP 1.2551

PSA 73.16

MR 96.2516

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -116.9334

PM7_Total_Energy_ev -4160.32011

PM7_Electronic_Energy_ev -36494.70408

PM7_Dipole_Debye 5.77652

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.667

PM7_LUMO_Energy_ev -0.067

PM7_COSMO_Area_square_ang 326.43

PM7_COSMO_Volue_cubic_ang 404.61

PM7_Electron_Affinity_ev 0.067

PM7_Ionization_Energy_ev 8.667

PM7_Energy_Gap_ev 8.6

PM7_Global_Hardness_ev 4.3

PM7_Global_Softness_ev 0.23255813953488372

PM7_Chemical_Potential_ev -4.367

PM7_Electronigativity_ev 4.367

PM7_Back_Donation_Energy_ev -1.075

PM7_Electrophilicity_ev 2.217521976744186

OPENEYE_Name (3~{R},4~{R},4~{a}~{S},7~{R},7~{a}~{R},12~{b}~{S})-3-(cyclopropylmethyl)-1,2,4,5,6,7,7~{a},13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4~{a},7,9-triol

SMILES c1cc(c2c3c1CC4C5(C3(CCN4CC6CC6)C(O2)C(CC5)O)O)O

Canonical_SMILES O[C@@H]1CC[C@@]2([C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)CC2CC2)ccc1O)O

InChI 1/C20H25NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,14-15,18,22-24H,1-2,5-10H2

InChI_3D 1S/C20H25NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,14-15,18,22-24H,1-2,5-10H2/t14-,15-,18+,19+,20-/m1/s1

AuxInfo 1/0/N:8,9,1,2,10,11,12,13,7,20,14,3,6,17,15,4,5,16,18,19,21,23,24,25,22/E:(1,2)/rA:50cCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s2d5;s3;;s8;;s10;;s12;s8s9;s7;;s10s16;s4s12s16;s11s15s18;s14;s13s15s20;s5s16;s6;s17;s19;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s20;s20;s23;s24;s25;/rC:.8648,-.5226,0;;.8474,-1.5281,0;-.0369,-2.0184,0;-.9039,-1.5034,0;-.8842,-.4903,0;1.7083,-2.0368,0;5.4745,-4.5737,0;6.2478,-3.9397,0;-.0423,-5.0338,0;.826,-4.5359,0;-.0518,-4.0277,0;1.686,-4.0481,0;5.3106,-3.5853,0;1.6954,-3.042,0;-.9106,-3.5298,0;-.9106,-4.5359,0;-.0423,-3.0217,0;.8239,-3.5335,0;3.5607,-3.5661,0;2.5608,-3.5551,0;-1.7134,-2.5237,0;-1.7409,.0255,0;-1.5059,-6.1815,0;.834,-2.5336,0;1.3024,-.2807,0;.0093,.4999,0;1.8845,-1.5689,0;2.1996,-2.1295,0;5.7197,-5.0095,0;5.0028,-4.7397,0;6.503,-3.5097,0;6.627,-4.2656,0;.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;5.4032,-3.094,0;2.1314,-2.7973,0;-1.3825,-3.695,0;-1.4031,-4.4496,0;3.5552,-4.0661,0;3.5662,-3.0661,0;-2.1784,-.2165,0;-1.9981,-6.2693,0;.4035,-2.2792,0;

Duplicates ChEBI192658_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192658_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192658_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192658_p0.sdf

Formula	C₂₀H₂₅NO₄
MW	343.42
InChIKey	JLVNEHKORQFVQJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	25
Number_Rings	6
Number_Bonds	55
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.52
logP	1.2551
PSA	73.16
MR	96.2516
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-116.9334
PM7_Total_Energy_ev	-4160.32011
PM7_Electronic_Energy_ev	-36494.70408
PM7_Dipole_Debye	5.77652
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.667
PM7_LUMO_Energy_ev	-0.067
PM7_COSMO_Area_square_ang	326.43
PM7_COSMO_Volue_cubic_ang	404.61
PM7_Electron_Affinity_ev	0.067
PM7_Ionization_Energy_ev	8.667
PM7_Energy_Gap_ev	8.6
PM7_Global_Hardness_ev	4.3
PM7_Global_Softness_ev	0.23255813953488372
PM7_Chemical_Potential_ev	-4.367
PM7_Electronigativity_ev	4.367
PM7_Back_Donation_Energy_ev	-1.075
PM7_Electrophilicity_ev	2.217521976744186
OPENEYE_Name	(3~{R},4~{R},4~{a}~{S},7~{R},7~{a}~{R},12~{b}~{S})-3-(cyclopropylmethyl)-1,2,4,5,6,7,7~{a},13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4~{a},7,9-triol
SMILES	c1cc(c2c3c1CC4C5(C3(CCN4CC6CC6)C(O2)C(CC5)O)O)O
Canonical_SMILES	O[C@@H]1CC[C@@]2([C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)CC2CC2)ccc1O)O
InChI	1/C20H25NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,14-15,18,22-24H,1-2,5-10H2
InChI_3D	1S/C20H25NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,14-15,18,22-24H,1-2,5-10H2/t14-,15-,18+,19+,20-/m1/s1
AuxInfo	1/0/N:8,9,1,2,10,11,12,13,7,20,14,3,6,17,15,4,5,16,18,19,21,23,24,25,22/E:(1,2)/rA:50cCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s2d5;s3;;s8;;s10;;s12;s8s9;s7;;s10s16;s4s12s16;s11s15s18;s14;s13s15s20;s5s16;s6;s17;s19;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s20;s20;s23;s24;s25;/rC:.8648,-.5226,0;;.8474,-1.5281,0;-.0369,-2.0184,0;-.9039,-1.5034,0;-.8842,-.4903,0;1.7083,-2.0368,0;5.4745,-4.5737,0;6.2478,-3.9397,0;-.0423,-5.0338,0;.826,-4.5359,0;-.0518,-4.0277,0;1.686,-4.0481,0;5.3106,-3.5853,0;1.6954,-3.042,0;-.9106,-3.5298,0;-.9106,-4.5359,0;-.0423,-3.0217,0;.8239,-3.5335,0;3.5607,-3.5661,0;2.5608,-3.5551,0;-1.7134,-2.5237,0;-1.7409,.0255,0;-1.5059,-6.1815,0;.834,-2.5336,0;1.3024,-.2807,0;.0093,.4999,0;1.8845,-1.5689,0;2.1996,-2.1295,0;5.7197,-5.0095,0;5.0028,-4.7397,0;6.503,-3.5097,0;6.627,-4.2656,0;.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;5.4032,-3.094,0;2.1314,-2.7973,0;-1.3825,-3.695,0;-1.4031,-4.4496,0;3.5552,-4.0661,0;3.5662,-3.0661,0;-2.1784,-.2165,0;-1.9981,-6.2693,0;.4035,-2.2792,0;
Duplicates	ChEBI192658_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192658_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192658_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192658_p0.sdf