CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106801_p7 (7211)

Formula C₁₇H₁₈NO₃

MW 284.33

InChIKey MUAVMRKFQDKLEB-XCVZKXSXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 39

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.03

logP 2.8963

PSA 77.3

MR 84.9614

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 68.76736

PM7_Total_Energy_ev -3396.3744

PM7_Electronic_Energy_ev -24866.26415

PM7_Dipole_Debye 14.07148

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.359

PM7_LUMO_Energy_ev -3.789

PM7_COSMO_Area_square_ang 291.79

PM7_COSMO_Volue_cubic_ang 331.21

PM7_Electron_Affinity_ev 3.789

PM7_Ionization_Energy_ev 11.359

PM7_Energy_Gap_ev 7.57

PM7_Global_Hardness_ev 3.785

PM7_Global_Softness_ev 0.26420079260237783

PM7_Chemical_Potential_ev -7.574

PM7_Electronigativity_ev 7.574

PM7_Back_Donation_Energy_ev -0.94625

PM7_Electrophilicity_ev 7.578002113606341

OPENEYE_Name (6~{a}~{R},12~{b}~{S})-5,6,6~{a},7,8,12~{b}-hexahydrobenzo[a]phenanthridin-6-ium-3,10,11-triol

SMILES c1cc(cc2c1C3c4cc(c(cc4CCC3[NH2+]C2)O)O)O

Canonical_SMILES Oc1ccc2c(c1)C[NH2+][C@H]1[C@H]2c2cc(O)c(cc2CC1)O

InChI 1/C17H17NO3/c19-11-2-3-12-10(5-11)8-18-14-4-1-9-6-15(20)16(21)7-13(9)17(12)14/h2-3,5-7,14,17-21H,1,4,8H2/p+1/fC17H18NO3/h18H/q+1

InChI_3D 1S/C17H17NO3/c19-11-2-3-12-10(5-11)8-18-14-4-1-9-6-15(20)16(21)7-13(9)17(12)14/h2-3,5-7,14,17-21H,1,4,8H2/p+1/t14-,17-/m1/s1

AuxInfo 1/1/N:13,2,1,15,4,3,5,14,7,8,10,6,9,17,11,12,16,18,19,20,21/F:m/rA:39cCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d3;s4d6;d5s7;s2d4;s3;s5d11;s7;s8;s13;s6s9;s15s16;s14s17;s10;s11;s12;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s18;/rC:1.7444,-.0096,0;.8683,-.5073,0;5.2458,.9699,0;.0079,1.0047,0;3.4799,-.0271,0;1.7447,.9932,0;4.3726,1.4797,0;.8764,1.5003,0;3.4895,.9812,0;;5.2339,-.0461,0;4.3509,-.5445,0;4.3784,2.4923,0;.8816,2.5114,0;3.5038,3.0065,0;2.6227,1.4899,0;2.6287,2.5026,0;1.7549,3.0153,0;-.8693,-.4944,0;6.0945,-.5554,0;4.3398,-1.5444,0;2.1765,-.2612,0;.8653,-1.0073,0;5.6809,1.2163,0;-.4235,1.2575,0;3.0442,-.2723,0;4.5528,2.9609,0;4.8702,2.4023,0;.3889,2.4263,0;.7115,2.9816,0;3.1837,3.3906,0;3.8274,3.3877,0;2.6187,.9899,0;3.0608,2.2511,0;1.4345,3.3991,0;-.8725,-.9943,0;6.5302,-.31,0;4.77,-1.7992,0;2.0781,3.3968,0;

Duplicates CHEMBL106801_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106801_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106801_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106801_p7.sdf

Formula	C₁₇H₁₈NO₃
MW	284.33
InChIKey	MUAVMRKFQDKLEB-XCVZKXSXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	39
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.03
logP	2.8963
PSA	77.3
MR	84.9614
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	68.76736
PM7_Total_Energy_ev	-3396.3744
PM7_Electronic_Energy_ev	-24866.26415
PM7_Dipole_Debye	14.07148
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.359
PM7_LUMO_Energy_ev	-3.789
PM7_COSMO_Area_square_ang	291.79
PM7_COSMO_Volue_cubic_ang	331.21
PM7_Electron_Affinity_ev	3.789
PM7_Ionization_Energy_ev	11.359
PM7_Energy_Gap_ev	7.57
PM7_Global_Hardness_ev	3.785
PM7_Global_Softness_ev	0.26420079260237783
PM7_Chemical_Potential_ev	-7.574
PM7_Electronigativity_ev	7.574
PM7_Back_Donation_Energy_ev	-0.94625
PM7_Electrophilicity_ev	7.578002113606341
OPENEYE_Name	(6~{a}~{R},12~{b}~{S})-5,6,6~{a},7,8,12~{b}-hexahydrobenzo[a]phenanthridin-6-ium-3,10,11-triol
SMILES	c1cc(cc2c1C3c4cc(c(cc4CCC3[NH2+]C2)O)O)O
Canonical_SMILES	Oc1ccc2c(c1)C[NH2+][C@H]1[C@H]2c2cc(O)c(cc2CC1)O
InChI	1/C17H17NO3/c19-11-2-3-12-10(5-11)8-18-14-4-1-9-6-15(20)16(21)7-13(9)17(12)14/h2-3,5-7,14,17-21H,1,4,8H2/p+1/fC17H18NO3/h18H/q+1
InChI_3D	1S/C17H17NO3/c19-11-2-3-12-10(5-11)8-18-14-4-1-9-6-15(20)16(21)7-13(9)17(12)14/h2-3,5-7,14,17-21H,1,4,8H2/p+1/t14-,17-/m1/s1
AuxInfo	1/1/N:13,2,1,15,4,3,5,14,7,8,10,6,9,17,11,12,16,18,19,20,21/F:m/rA:39cCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d3;s4d6;d5s7;s2d4;s3;s5d11;s7;s8;s13;s6s9;s15s16;s14s17;s10;s11;s12;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s18;/rC:1.7444,-.0096,0;.8683,-.5073,0;5.2458,.9699,0;.0079,1.0047,0;3.4799,-.0271,0;1.7447,.9932,0;4.3726,1.4797,0;.8764,1.5003,0;3.4895,.9812,0;;5.2339,-.0461,0;4.3509,-.5445,0;4.3784,2.4923,0;.8816,2.5114,0;3.5038,3.0065,0;2.6227,1.4899,0;2.6287,2.5026,0;1.7549,3.0153,0;-.8693,-.4944,0;6.0945,-.5554,0;4.3398,-1.5444,0;2.1765,-.2612,0;.8653,-1.0073,0;5.6809,1.2163,0;-.4235,1.2575,0;3.0442,-.2723,0;4.5528,2.9609,0;4.8702,2.4023,0;.3889,2.4263,0;.7115,2.9816,0;3.1837,3.3906,0;3.8274,3.3877,0;2.6187,.9899,0;3.0608,2.2511,0;1.4345,3.3991,0;-.8725,-.9943,0;6.5302,-.31,0;4.77,-1.7992,0;2.0781,3.3968,0;
Duplicates	CHEMBL106801_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106801_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106801_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106801_p7.sdf