CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184508_s0_p7 (99214)

Formula C₁₇H₁₉NO₆S

MW 365.4

InChIKey XXRHORKOBJFKDL-GPQMBLKYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 25

Number_Rings 5

Number_Bonds 49

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 7

HB_Donor 2

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 -1.02

logP 2.3392

PSA 102.72

MR 92.9435

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.74017

PM7_Total_Energy_ev -4472.87111

PM7_Electronic_Energy_ev -36704.51601

PM7_Dipole_Debye 31.98976

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.307

PM7_LUMO_Energy_ev -1.958

PM7_COSMO_Area_square_ang 317.8

PM7_COSMO_Volue_cubic_ang 389.23

PM7_Electron_Affinity_ev 1.958

PM7_Ionization_Energy_ev 8.307

PM7_Energy_Gap_ev 6.349

PM7_Global_Hardness_ev 3.1745

PM7_Global_Softness_ev 0.3150102378327296

PM7_Chemical_Potential_ev -5.1325

PM7_Electronigativity_ev 5.1325

PM7_Back_Donation_Energy_ev -0.793625

PM7_Electrophilicity_ev 4.149087454717279

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

SMILES c1cc(c2c3c1CC4C5C3(CC[NH+]4C)C(O2)C(=O)CC5)OS(=O)(=O)[O-]

Canonical_SMILES O=C1CC[C@@H]2[C@@]34[C@H]1Oc1c4c(C[C@@H]2[N@H+](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/h18H

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)/p+1/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:m/E:m/CRV:25.6/rA:44cCCCCCCCCCCCCCCCCCN+OOOOO-OSHHHHHHHHHHHHHHHHHHH/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;s18;/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;3.6711,-4.9077,0;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;1.2653,-2.7871,0;4.0576,-4.5905,0;3.9884,-5.2942,0;3.2847,-5.225,0;2.8865,-3.1757,0;

Duplicates ChEBI184508_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184508_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184508_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184508_s0_p7.sdf

Formula	C₁₇H₁₉NO₆S
MW	365.4
InChIKey	XXRHORKOBJFKDL-GPQMBLKYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	25
Number_Rings	5
Number_Bonds	49
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	7
HB_Donor	2
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	-1.02
logP	2.3392
PSA	102.72
MR	92.9435
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.74017
PM7_Total_Energy_ev	-4472.87111
PM7_Electronic_Energy_ev	-36704.51601
PM7_Dipole_Debye	31.98976
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.307
PM7_LUMO_Energy_ev	-1.958
PM7_COSMO_Area_square_ang	317.8
PM7_COSMO_Volue_cubic_ang	389.23
PM7_Electron_Affinity_ev	1.958
PM7_Ionization_Energy_ev	8.307
PM7_Energy_Gap_ev	6.349
PM7_Global_Hardness_ev	3.1745
PM7_Global_Softness_ev	0.3150102378327296
PM7_Chemical_Potential_ev	-5.1325
PM7_Electronigativity_ev	5.1325
PM7_Back_Donation_Energy_ev	-0.793625
PM7_Electrophilicity_ev	4.149087454717279
OPENEYE_Name	[(3~{S},4~{a}~{R},7~{a}~{R},12~{b}~{S})-3-methyl-7-oxo-2,3,4,4~{a},5,6,7~{a},13-octahydro-1~{H}-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl] sulfate
SMILES	c1cc(c2c3c1CC4C5C3(CC[NH+]4C)C(O2)C(=O)CC5)OS(=O)(=O)[O-]
Canonical_SMILES	O=C1CC[C@@H]2[C@@]34[C@H]1Oc1c4c(C[C@@H]2[N@H+](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/h18H
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)/p+1/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:m/E:m/CRV:25.6/rA:44cCCCCCCCCCCCCCCCCCN+OOOOO-OSHHHHHHHHHHHHHHHHHHH/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;s18;/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;3.6711,-4.9077,0;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;1.2653,-2.7871,0;4.0576,-4.5905,0;3.9884,-5.2942,0;3.2847,-5.225,0;2.8865,-3.1757,0;
Duplicates	ChEBI184508_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184508_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184508_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184508_s0_p7.sdf