CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194513_s0 (107709)

Formula C₁₇H₂₀NO₃

MW 286.35

InChIKey DDLQMRQOVJKVNB-SOJBYYBBNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 21

Number_Rings 5

Number_Bonds 45

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.39

logP 1.4943

PSA 54.13

MR 83.2335

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 68.84778

PM7_Total_Energy_ev -3422.93188

PM7_Electronic_Energy_ev -27614.03

PM7_Dipole_Debye 12.48843

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.547

PM7_LUMO_Energy_ev -3.693

PM7_COSMO_Area_square_ang 271.87

PM7_COSMO_Volue_cubic_ang 333.93

PM7_Electron_Affinity_ev 3.693

PM7_Ionization_Energy_ev 11.547

PM7_Energy_Gap_ev 7.854

PM7_Global_Hardness_ev 3.927

PM7_Global_Softness_ev 0.2546473134708429

PM7_Chemical_Potential_ev -7.62

PM7_Electronigativity_ev 7.62

PM7_Back_Donation_Energy_ev -0.98175

PM7_Electrophilicity_ev 7.392971734148205

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

SMILES c1cc(c2c3c1CC4C5=CCC(C(C35CC[NH+]4C)O2)O)O

Canonical_SMILES O[C@H]1CC=C2[C@@]34[C@H]1Oc1c4c(C[C@H]2[N@@H+](CC3)C)ccc1O

InChI 1/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-4,11,13,16,19-20H,5-8H2,1H3/p+1/fC17H20NO3/h18H/q+1

InChI_3D 1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-4,11,13,16,19-20H,5-8H2,1H3/p+1/t11-,13+,16+,17+/m1/s1

AuxInfo 1/1/N:17,1,7,2,10,11,12,9,3,8,13,6,15,4,5,14,16,18,20,21,19/F:m/rA:41cCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s2d5;;d7;s3;s7;;s11;s8s9;;s10s14;s4s8s11s14;;s12s13s17;s5s14;s6;s15;s1;s2;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s17;s17;s17;s18;s20;s21;/rC:.8648,-.5226,0;;.8474,-1.5281,0;-.0369,-2.0184,0;-.9039,-1.5034,0;-.8842,-.4903,0;.826,-4.5359,0;.8239,-3.5335,0;1.7083,-2.0368,0;-.0423,-5.0338,0;-.0518,-4.0277,0;1.686,-4.0481,0;1.6954,-3.042,0;-.9106,-3.5298,0;-.9106,-4.5359,0;-.0423,-3.0217,0;3.1953,-4.328,0;2.5608,-3.5551,0;-1.7134,-2.5237,0;-1.7409,.0255,0;-1.5059,-6.1815,0;1.3024,-.2807,0;.0093,.4999,0;1.2589,-4.7861,0;1.8845,-1.5689,0;2.1996,-2.1295,0;.2787,-5.4171,0;-.3633,-5.4171,0;-.0573,-4.5277,0;-.5518,-4.0226,0;2.0655,-4.3736,0;1.5097,-4.516,0;1.2653,-2.7871,0;-1.3825,-3.695,0;-1.4031,-4.4496,0;2.8088,-4.6453,0;3.5817,-4.0108,0;3.5125,-4.7145,0;2.8865,-3.1757,0;-2.1784,-.2165,0;-1.9981,-6.2693,0;

Duplicates ChEBI194513_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194513_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194513_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194513_s0.sdf

Formula	C₁₇H₂₀NO₃
MW	286.35
InChIKey	DDLQMRQOVJKVNB-SOJBYYBBNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	21
Number_Rings	5
Number_Bonds	45
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.39
logP	1.4943
PSA	54.13
MR	83.2335
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	68.84778
PM7_Total_Energy_ev	-3422.93188
PM7_Electronic_Energy_ev	-27614.03
PM7_Dipole_Debye	12.48843
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.547
PM7_LUMO_Energy_ev	-3.693
PM7_COSMO_Area_square_ang	271.87
PM7_COSMO_Volue_cubic_ang	333.93
PM7_Electron_Affinity_ev	3.693
PM7_Ionization_Energy_ev	11.547
PM7_Energy_Gap_ev	7.854
PM7_Global_Hardness_ev	3.927
PM7_Global_Softness_ev	0.2546473134708429
PM7_Chemical_Potential_ev	-7.62
PM7_Electronigativity_ev	7.62
PM7_Back_Donation_Energy_ev	-0.98175
PM7_Electrophilicity_ev	7.392971734148205
OPENEYE_Name	(3~{R},4~{R},7~{S},7~{a}~{R},12~{b}~{S})-3-methyl-1,2,3,4,6,7,7~{a},13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7,9-diol
SMILES	c1cc(c2c3c1CC4C5=CCC(C(C35CC[NH+]4C)O2)O)O
Canonical_SMILES	O[C@H]1CC=C2[C@@]34[C@H]1Oc1c4c(C[C@H]2[N@@H+](CC3)C)ccc1O
InChI	1/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-4,11,13,16,19-20H,5-8H2,1H3/p+1/fC17H20NO3/h18H/q+1
InChI_3D	1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-4,11,13,16,19-20H,5-8H2,1H3/p+1/t11-,13+,16+,17+/m1/s1
AuxInfo	1/1/N:17,1,7,2,10,11,12,9,3,8,13,6,15,4,5,14,16,18,20,21,19/F:m/rA:41cCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s2d5;;d7;s3;s7;;s11;s8s9;;s10s14;s4s8s11s14;;s12s13s17;s5s14;s6;s15;s1;s2;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s17;s17;s17;s18;s20;s21;/rC:.8648,-.5226,0;;.8474,-1.5281,0;-.0369,-2.0184,0;-.9039,-1.5034,0;-.8842,-.4903,0;.826,-4.5359,0;.8239,-3.5335,0;1.7083,-2.0368,0;-.0423,-5.0338,0;-.0518,-4.0277,0;1.686,-4.0481,0;1.6954,-3.042,0;-.9106,-3.5298,0;-.9106,-4.5359,0;-.0423,-3.0217,0;3.1953,-4.328,0;2.5608,-3.5551,0;-1.7134,-2.5237,0;-1.7409,.0255,0;-1.5059,-6.1815,0;1.3024,-.2807,0;.0093,.4999,0;1.2589,-4.7861,0;1.8845,-1.5689,0;2.1996,-2.1295,0;.2787,-5.4171,0;-.3633,-5.4171,0;-.0573,-4.5277,0;-.5518,-4.0226,0;2.0655,-4.3736,0;1.5097,-4.516,0;1.2653,-2.7871,0;-1.3825,-3.695,0;-1.4031,-4.4496,0;2.8088,-4.6453,0;3.5817,-4.0108,0;3.5125,-4.7145,0;2.8865,-3.1757,0;-2.1784,-.2165,0;-1.9981,-6.2693,0;
Duplicates	ChEBI194513_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194513_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194513_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194513_s0.sdf