CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184508_s0_p0 (99213)

Formula C₁₇H₁₉NO₆S

MW 365.4

InChIKey XXRHORKOBJFKDL-UYBDAZJANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 25

Number_Rings 5

Number_Bonds 48

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.36

logP 2.125

PSA 101.52

MR 91.9808

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -120.22924

PM7_Total_Energy_ev -4475.16072

PM7_Electronic_Energy_ev -36825.08732

PM7_Dipole_Debye 8.28822

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.831

PM7_LUMO_Energy_ev -0.633

PM7_COSMO_Area_square_ang 315.91

PM7_COSMO_Volue_cubic_ang 385.83

PM7_Electron_Affinity_ev 0.633

PM7_Ionization_Energy_ev 8.831

PM7_Energy_Gap_ev 8.198

PM7_Global_Hardness_ev 4.099

PM7_Global_Softness_ev 0.2439619419370578

PM7_Chemical_Potential_ev -4.732

PM7_Electronigativity_ev 4.732

PM7_Back_Donation_Energy_ev -1.02475

PM7_Electrophilicity_ev 2.731376433276409

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

SMILES c1cc(c2c3c1CC4C5C3(CCN4C)C(O2)C(=O)CC5)OS(=O)(=O)O

Canonical_SMILES O=C1CC[C@@H]2[C@@]34[C@H]1Oc1c4c(C[C@@H]2N(CC3)C)ccc1OS(=O)(=O)O

InChI 1/C17H19NO6S/c1-18-7-6-17-10-3-4-12(19)16(17)23-15-13(24-25(20,21)22)5-2-9(14(15)17)8-11(10)18/h2,5,10-11,16H,3-4,6-8H2,1H3,(H,20,21,22)/f/h20H

InChI_3D 1S/C17H19NO6S/c1-18-7-6-17-10-3-4-12(19)16(17)23-15-13(24-25(20,21)22)5-2-9(14(15)17)8-11(10)18/h2,5,10-11,16H,3-4,6-8H2,1H3,(H,20,21,22)/t10-,11-,16-,17-/m0/s1

AuxInfo 1/1/N:17,1,10,9,2,11,12,8,3,14,15,7,6,4,5,13,16,18,19,20,21,23,22,24,25/E:(20,21,22)/F:17,1,10,9,2,11,12,8,3,14,15,7,6,4,5,13,16,18,19,23,20,21,22,24,25/E:(21,22)/CRV:25.6/rA:44cCCCCCCCCCCCCCCCCCNOOOOOOSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s2d5;;s3;s7;s9;;s11;s7;s10;s8s14;s4s11s13s14;;s12s15s17;d7;;;s5s13;;s6;d20d21s23s24;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s17;s17;s17;s23;/rC:.8648,-.5226,0;;.8474,-1.5281,0;-.0369,-2.0184,0;-.9039,-1.5034,0;-.8842,-.4903,0;-.9106,-4.5359,0;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;.8239,-3.5335,0;1.6954,-3.042,0;-.0423,-3.0217,0;3.5607,-3.5661,0;2.5608,-3.5551,0;-1.7759,-5.0372,0;-2.132,-1.3335,0;-3.1,.4166,0;-1.7134,-2.5237,0;-3.491,-.9425,0;-1.7409,.0255,0;-2.616,-.4585,0;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;-.0573,-4.5277,0;-.5518,-4.0226,0;2.0655,-4.3736,0;1.5097,-4.516,0;-1.3825,-3.695,0;.8289,-3.0335,0;2.1314,-2.7973,0;3.5662,-3.0661,0;3.5552,-4.0661,0;4.0607,-3.5716,0;-3.5002,-1.4424,0;

Duplicates ChEBI184508_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184508_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184508_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184508_s0_p0.sdf

Formula	C₁₇H₁₉NO₆S
MW	365.4
InChIKey	XXRHORKOBJFKDL-UYBDAZJANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	25
Number_Rings	5
Number_Bonds	48
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.36
logP	2.125
PSA	101.52
MR	91.9808
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-120.22924
PM7_Total_Energy_ev	-4475.16072
PM7_Electronic_Energy_ev	-36825.08732
PM7_Dipole_Debye	8.28822
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.831
PM7_LUMO_Energy_ev	-0.633
PM7_COSMO_Area_square_ang	315.91
PM7_COSMO_Volue_cubic_ang	385.83
PM7_Electron_Affinity_ev	0.633
PM7_Ionization_Energy_ev	8.831
PM7_Energy_Gap_ev	8.198
PM7_Global_Hardness_ev	4.099
PM7_Global_Softness_ev	0.2439619419370578
PM7_Chemical_Potential_ev	-4.732
PM7_Electronigativity_ev	4.732
PM7_Back_Donation_Energy_ev	-1.02475
PM7_Electrophilicity_ev	2.731376433276409
OPENEYE_Name	[(3~{S},4~{a}~{R},7~{a}~{R},12~{b}~{S})-3-methyl-7-oxo-1,2,4,4~{a},5,6,7~{a},13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] hydrogen sulfate
SMILES	c1cc(c2c3c1CC4C5C3(CCN4C)C(O2)C(=O)CC5)OS(=O)(=O)O
Canonical_SMILES	O=C1CC[C@@H]2[C@@]34[C@H]1Oc1c4c(C[C@@H]2N(CC3)C)ccc1OS(=O)(=O)O
InChI	1/C17H19NO6S/c1-18-7-6-17-10-3-4-12(19)16(17)23-15-13(24-25(20,21)22)5-2-9(14(15)17)8-11(10)18/h2,5,10-11,16H,3-4,6-8H2,1H3,(H,20,21,22)/f/h20H
InChI_3D	1S/C17H19NO6S/c1-18-7-6-17-10-3-4-12(19)16(17)23-15-13(24-25(20,21)22)5-2-9(14(15)17)8-11(10)18/h2,5,10-11,16H,3-4,6-8H2,1H3,(H,20,21,22)/t10-,11-,16-,17-/m0/s1
AuxInfo	1/1/N:17,1,10,9,2,11,12,8,3,14,15,7,6,4,5,13,16,18,19,20,21,23,22,24,25/E:(20,21,22)/F:17,1,10,9,2,11,12,8,3,14,15,7,6,4,5,13,16,18,19,23,20,21,22,24,25/E:(21,22)/CRV:25.6/rA:44cCCCCCCCCCCCCCCCCCNOOOOOOSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s2d5;;s3;s7;s9;;s11;s7;s10;s8s14;s4s11s13s14;;s12s15s17;d7;;;s5s13;;s6;d20d21s23s24;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s17;s17;s17;s23;/rC:.8648,-.5226,0;;.8474,-1.5281,0;-.0369,-2.0184,0;-.9039,-1.5034,0;-.8842,-.4903,0;-.9106,-4.5359,0;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;.8239,-3.5335,0;1.6954,-3.042,0;-.0423,-3.0217,0;3.5607,-3.5661,0;2.5608,-3.5551,0;-1.7759,-5.0372,0;-2.132,-1.3335,0;-3.1,.4166,0;-1.7134,-2.5237,0;-3.491,-.9425,0;-1.7409,.0255,0;-2.616,-.4585,0;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;-.0573,-4.5277,0;-.5518,-4.0226,0;2.0655,-4.3736,0;1.5097,-4.516,0;-1.3825,-3.695,0;.8289,-3.0335,0;2.1314,-2.7973,0;3.5662,-3.0661,0;3.5552,-4.0661,0;4.0607,-3.5716,0;-3.5002,-1.4424,0;
Duplicates	ChEBI184508_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184508_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184508_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184508_s0_p0.sdf