CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190533_p7 (104485)

Formula C₁₉H₂₄NO₄

MW 330.4

InChIKey HMWHERQFMBEHNG-VWHNYJNHNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 24

Number_Rings 5

Number_Bonds 52

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 5

ONatoms 5

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.47

logP 1.2453

PSA 74.36

MR 94.0473

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 17.33052

PM7_Total_Energy_ev -4018.06069

PM7_Electronic_Energy_ev -35006.06073

PM7_Dipole_Debye 9.20385

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.584

PM7_LUMO_Energy_ev -3.638

PM7_COSMO_Area_square_ang 307.17

PM7_COSMO_Volue_cubic_ang 386.98

PM7_Electron_Affinity_ev 3.638

PM7_Ionization_Energy_ev 11.584

PM7_Energy_Gap_ev 7.946

PM7_Global_Hardness_ev 3.973

PM7_Global_Softness_ev 0.2516989680342311

PM7_Chemical_Potential_ev -7.611

PM7_Electronigativity_ev 7.611

PM7_Back_Donation_Energy_ev -0.99325

PM7_Electrophilicity_ev 7.290123458343821

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

SMILES c1cc(c2c3c1CC4C5(C3(CC[NH+]4CC=C)C(O2)C(CC5)O)O)O

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

InChI 1/C19H23NO4/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/h2-4,13-14,17,21-23H,1,5-10H2/p+1/fC19H24NO4/h20H/q+1

InChI_3D 1S/C19H23NO4/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/h2-4,13-14,17,21-23H,1,5-10H2/p+1/t13-,14+,17-,18-,19+/m0/s1

AuxInfo 1/1/N:7,8,1,2,10,11,12,19,13,9,3,6,16,14,4,5,15,17,18,20,22,23,24,21/F:m/rA:48cCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s2d5;;d7;s3;;s10;;s12;s9;;s10s15;s4s12s15;s11s14s17;s8;s13s14s19;s5s15;s6;s16;s18;s1;s2;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s19;s19;s22;s23;s24;s20;/rC:.8648,-.5226,0;;.8474,-1.5281,0;-.0369,-2.0184,0;-.9039,-1.5034,0;-.8842,-.4903,0;3.9535,-6.6166,0;4.3056,-5.6807,0;1.7083,-2.0368,0;-.0423,-5.0338,0;.826,-4.5359,0;-.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;.8239,-3.5335,0;3.6711,-4.9077,0;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;3.4601,-6.6981,0;4.2707,-7.0031,0;4.7989,-5.5992,0;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;1.2653,-2.7871,0;-1.3825,-3.695,0;-1.4031,-4.4496,0;3.2847,-5.225,0;4.0576,-4.5905,0;-2.1784,-.2165,0;-1.9981,-6.2693,0;.4035,-2.2792,0;2.8865,-3.1757,0;

Duplicates ChEBI190533_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190533_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190533_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190533_p7.sdf

Formula	C₁₉H₂₄NO₄
MW	330.4
InChIKey	HMWHERQFMBEHNG-VWHNYJNHNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	24
Number_Rings	5
Number_Bonds	52
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	5
ONatoms	5
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.47
logP	1.2453
PSA	74.36
MR	94.0473
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	17.33052
PM7_Total_Energy_ev	-4018.06069
PM7_Electronic_Energy_ev	-35006.06073
PM7_Dipole_Debye	9.20385
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.584
PM7_LUMO_Energy_ev	-3.638
PM7_COSMO_Area_square_ang	307.17
PM7_COSMO_Volue_cubic_ang	386.98
PM7_Electron_Affinity_ev	3.638
PM7_Ionization_Energy_ev	11.584
PM7_Energy_Gap_ev	7.946
PM7_Global_Hardness_ev	3.973
PM7_Global_Softness_ev	0.2516989680342311
PM7_Chemical_Potential_ev	-7.611
PM7_Electronigativity_ev	7.611
PM7_Back_Donation_Energy_ev	-0.99325
PM7_Electrophilicity_ev	7.290123458343821
OPENEYE_Name	(3~{R},4~{R},4~{a}~{S},7~{S},7~{a}~{R},12~{b}~{S})-3-allyl-2,3,4,5,6,7,7~{a},13-octahydro-1~{H}-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4~{a},7,9-triol
SMILES	c1cc(c2c3c1CC4C5(C3(CC[NH+]4CC=C)C(O2)C(CC5)O)O)O
Canonical_SMILES	C=CC[N@H+]1CC[C@@]23[C@@]4([C@H]1Cc1c3c(O[C@H]2[C@H](CC4)O)c(cc1)O)O
InChI	1/C19H23NO4/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/h2-4,13-14,17,21-23H,1,5-10H2/p+1/fC19H24NO4/h20H/q+1
InChI_3D	1S/C19H23NO4/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/h2-4,13-14,17,21-23H,1,5-10H2/p+1/t13-,14+,17-,18-,19+/m0/s1
AuxInfo	1/1/N:7,8,1,2,10,11,12,19,13,9,3,6,16,14,4,5,15,17,18,20,22,23,24,21/F:m/rA:48cCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s2d5;;d7;s3;;s10;;s12;s9;;s10s15;s4s12s15;s11s14s17;s8;s13s14s19;s5s15;s6;s16;s18;s1;s2;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s19;s19;s22;s23;s24;s20;/rC:.8648,-.5226,0;;.8474,-1.5281,0;-.0369,-2.0184,0;-.9039,-1.5034,0;-.8842,-.4903,0;3.9535,-6.6166,0;4.3056,-5.6807,0;1.7083,-2.0368,0;-.0423,-5.0338,0;.826,-4.5359,0;-.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;.8239,-3.5335,0;3.6711,-4.9077,0;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;3.4601,-6.6981,0;4.2707,-7.0031,0;4.7989,-5.5992,0;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;1.2653,-2.7871,0;-1.3825,-3.695,0;-1.4031,-4.4496,0;3.2847,-5.225,0;4.0576,-4.5905,0;-2.1784,-.2165,0;-1.9981,-6.2693,0;.4035,-2.2792,0;2.8865,-3.1757,0;
Duplicates	ChEBI190533_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190533_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190533_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190533_p7.sdf