CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104772_p7 (4965)

Formula C₁₈H₂₀NO₂

MW 282.36

InChIKey MOAVPJVJZOZOSE-AQOKTKJDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 3

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.21

logP 3.4991

PSA 57.07

MR 87.9044

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 100.94554

PM7_Total_Energy_ev -3251.21259

PM7_Electronic_Energy_ev -24667.84424

PM7_Dipole_Debye 13.08875

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.298

PM7_LUMO_Energy_ev -3.604

PM7_COSMO_Area_square_ang 300.73

PM7_COSMO_Volue_cubic_ang 342.06

PM7_Electron_Affinity_ev 3.604

PM7_Ionization_Energy_ev 11.298

PM7_Energy_Gap_ev 7.694

PM7_Global_Hardness_ev 3.847

PM7_Global_Softness_ev 0.25994281258123214

PM7_Chemical_Potential_ev -7.451

PM7_Electronigativity_ev 7.451

PM7_Back_Donation_Energy_ev -0.96175

PM7_Electrophilicity_ev 7.2156746815700545

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

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

Canonical_SMILES Cc1ccc2c(c1)C[NH2+][C@H]1[C@H]2c2cc(O)c(cc2CC1)O

InChI 1/C18H19NO2/c1-10-2-4-13-12(6-10)9-19-15-5-3-11-7-16(20)17(21)8-14(11)18(13)15/h2,4,6-8,15,18-21H,3,5,9H2,1H3/p+1/fC18H20NO2/h19H/q+1

InChI_3D 1S/C18H19NO2/c1-10-2-4-13-12(6-10)9-19-15-5-3-11-7-16(20)17(21)8-14(11)18(13)15/h2,4,6-8,15,18-21H,3,5,9H2,1H3/p+1/t15-,18-/m1/s1

AuxInfo 1/1/N:18,2,13,1,15,3,4,5,14,10,8,7,6,9,17,11,12,16,19,20,21/F:m/rA:41cCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;s3d6;d4;d5s8;s2d3;s4;s5d11;s8;s7;s13;s6s9;s15s16;s10;s14s17;s11;s12;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s20;s21;s19;/rC:1.7444,-.0096,0;.8683,-.5073,0;.0079,1.0047,0;5.2458,.9699,0;3.4799,-.0271,0;1.7447,.9932,0;.8764,1.5003,0;4.3726,1.4797,0;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;-.8693,-.4944,0;1.7549,3.0153,0;6.0945,-.5554,0;4.3398,-1.5444,0;2.1765,-.2612,0;.8653,-1.0073,0;-.4235,1.2575,0;5.6809,1.2163,0;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;-.6221,-.929,0;-1.1164,-.0597,0;-1.3039,-.7415,0;1.4345,3.3991,0;6.5302,-.31,0;4.77,-1.7992,0;2.0781,3.3968,0;

Duplicates CHEMBL104772_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104772_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104772_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104772_p7.sdf

Formula	C₁₈H₂₀NO₂
MW	282.36
InChIKey	MOAVPJVJZOZOSE-AQOKTKJDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	3
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.21
logP	3.4991
PSA	57.07
MR	87.9044
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	100.94554
PM7_Total_Energy_ev	-3251.21259
PM7_Electronic_Energy_ev	-24667.84424
PM7_Dipole_Debye	13.08875
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.298
PM7_LUMO_Energy_ev	-3.604
PM7_COSMO_Area_square_ang	300.73
PM7_COSMO_Volue_cubic_ang	342.06
PM7_Electron_Affinity_ev	3.604
PM7_Ionization_Energy_ev	11.298
PM7_Energy_Gap_ev	7.694
PM7_Global_Hardness_ev	3.847
PM7_Global_Softness_ev	0.25994281258123214
PM7_Chemical_Potential_ev	-7.451
PM7_Electronigativity_ev	7.451
PM7_Back_Donation_Energy_ev	-0.96175
PM7_Electrophilicity_ev	7.2156746815700545
OPENEYE_Name	(6~{a}~{R},12~{b}~{S})-3-methyl-5,6,6~{a},7,8,12~{b}-hexahydrobenzo[a]phenanthridin-6-ium-10,11-diol
SMILES	c1cc(cc2c1C3c4cc(c(cc4CCC3[NH2+]C2)O)O)C
Canonical_SMILES	Cc1ccc2c(c1)C[NH2+][C@H]1[C@H]2c2cc(O)c(cc2CC1)O
InChI	1/C18H19NO2/c1-10-2-4-13-12(6-10)9-19-15-5-3-11-7-16(20)17(21)8-14(11)18(13)15/h2,4,6-8,15,18-21H,3,5,9H2,1H3/p+1/fC18H20NO2/h19H/q+1
InChI_3D	1S/C18H19NO2/c1-10-2-4-13-12(6-10)9-19-15-5-3-11-7-16(20)17(21)8-14(11)18(13)15/h2,4,6-8,15,18-21H,3,5,9H2,1H3/p+1/t15-,18-/m1/s1
AuxInfo	1/1/N:18,2,13,1,15,3,4,5,14,10,8,7,6,9,17,11,12,16,19,20,21/F:m/rA:41cCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;s3d6;d4;d5s8;s2d3;s4;s5d11;s8;s7;s13;s6s9;s15s16;s10;s14s17;s11;s12;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s20;s21;s19;/rC:1.7444,-.0096,0;.8683,-.5073,0;.0079,1.0047,0;5.2458,.9699,0;3.4799,-.0271,0;1.7447,.9932,0;.8764,1.5003,0;4.3726,1.4797,0;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;-.8693,-.4944,0;1.7549,3.0153,0;6.0945,-.5554,0;4.3398,-1.5444,0;2.1765,-.2612,0;.8653,-1.0073,0;-.4235,1.2575,0;5.6809,1.2163,0;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;-.6221,-.929,0;-1.1164,-.0597,0;-1.3039,-.7415,0;1.4345,3.3991,0;6.5302,-.31,0;4.77,-1.7992,0;2.0781,3.3968,0;
Duplicates	CHEMBL104772_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104772_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104772_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104772_p7.sdf