CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111348_p7 (12350)

Formula C₁₈H₂₀NO

MW 266.36

InChIKey YMKPESJKPYHAOX-LRXAUTCINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 40

Number_Heavy_Atoms 20

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.96

logP 3.4364

PSA 24.67

MR 85.8167

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 144.45818

PM7_Total_Energy_ev -2955.81161

PM7_Electronic_Energy_ev -22842.27689

PM7_Dipole_Debye 11.11594

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.686

PM7_LUMO_Energy_ev -3.767

PM7_COSMO_Area_square_ang 288.41

PM7_COSMO_Volue_cubic_ang 333.86

PM7_Electron_Affinity_ev 3.767

PM7_Ionization_Energy_ev 11.686

PM7_Energy_Gap_ev 7.919

PM7_Global_Hardness_ev 3.9595

PM7_Global_Softness_ev 0.2525571410531633

PM7_Chemical_Potential_ev -7.7265

PM7_Electronigativity_ev 7.7265

PM7_Back_Donation_Energy_ev -0.989875

PM7_Electrophilicity_ev 7.538679410279076

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

SMILES c1ccc2c(c1)C[NH+](C3C2c4cc(ccc4CC3)O)C

Canonical_SMILES Oc1ccc2c(c1)[C@H]1c3ccccc3C[N@H+]([C@@H]1CC2)C

InChI 1/C18H19NO/c1-19-11-13-4-2-3-5-15(13)18-16-10-14(20)8-6-12(16)7-9-17(18)19/h2-6,8,10,17-18,20H,7,9,11H2,1H3/p+1/fC18H20NO/h19H/q+1

InChI_3D 1S/C18H19NO/c1-19-11-13-4-2-3-5-15(13)18-16-10-14(20)8-6-12(16)7-9-17(18)19/h2-6,8,10,17-18,20H,7,9,11H2,1H3/p+1/t17-,18-/m1/s1

AuxInfo 1/1/N:18,1,2,3,4,5,13,6,15,7,14,8,9,12,10,11,17,16,19,20/F:m/rA:40cCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;s5;d3;d4s9;s7d8;s6d7;s8;s9;s13;s10s11;s15s16;;s14s17s18;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s20;s19;/rC:;.8683,-.5073,0;.0079,1.0047,0;1.7444,-.0096,0;5.2458,.9699,0;5.2339,-.0461,0;3.4799,-.0271,0;4.3726,1.4797,0;.8764,1.5003,0;1.7447,.9932,0;3.4895,.9812,0;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;.6334,4.3587,0;1.7549,3.0153,0;4.3398,-1.5444,0;-.4346,-.2472,0;.8653,-1.0073,0;-.4235,1.2575,0;2.1765,-.2612,0;5.6809,1.2163,0;5.6642,-.3007,0;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;1.0172,4.6791,0;.2496,4.0383,0;.313,4.7425,0;4.77,-1.7992,0;2.0781,3.3968,0;

Duplicates CHEMBL111348_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111348_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111348_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111348_p7.sdf

Formula	C₁₈H₂₀NO
MW	266.36
InChIKey	YMKPESJKPYHAOX-LRXAUTCINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	40
Number_Heavy_Atoms	20
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.96
logP	3.4364
PSA	24.67
MR	85.8167
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	144.45818
PM7_Total_Energy_ev	-2955.81161
PM7_Electronic_Energy_ev	-22842.27689
PM7_Dipole_Debye	11.11594
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.686
PM7_LUMO_Energy_ev	-3.767
PM7_COSMO_Area_square_ang	288.41
PM7_COSMO_Volue_cubic_ang	333.86
PM7_Electron_Affinity_ev	3.767
PM7_Ionization_Energy_ev	11.686
PM7_Energy_Gap_ev	7.919
PM7_Global_Hardness_ev	3.9595
PM7_Global_Softness_ev	0.2525571410531633
PM7_Chemical_Potential_ev	-7.7265
PM7_Electronigativity_ev	7.7265
PM7_Back_Donation_Energy_ev	-0.989875
PM7_Electrophilicity_ev	7.538679410279076
OPENEYE_Name	(6~{R},6~{a}~{R},12~{b}~{S})-6-methyl-5,6,6~{a},7,8,12~{b}-hexahydrobenzo[a]phenanthridin-6-ium-11-ol
SMILES	c1ccc2c(c1)C[NH+](C3C2c4cc(ccc4CC3)O)C
Canonical_SMILES	Oc1ccc2c(c1)[C@H]1c3ccccc3C[N@H+]([C@@H]1CC2)C
InChI	1/C18H19NO/c1-19-11-13-4-2-3-5-15(13)18-16-10-14(20)8-6-12(16)7-9-17(18)19/h2-6,8,10,17-18,20H,7,9,11H2,1H3/p+1/fC18H20NO/h19H/q+1
InChI_3D	1S/C18H19NO/c1-19-11-13-4-2-3-5-15(13)18-16-10-14(20)8-6-12(16)7-9-17(18)19/h2-6,8,10,17-18,20H,7,9,11H2,1H3/p+1/t17-,18-/m1/s1
AuxInfo	1/1/N:18,1,2,3,4,5,13,6,15,7,14,8,9,12,10,11,17,16,19,20/F:m/rA:40cCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;s5;d3;d4s9;s7d8;s6d7;s8;s9;s13;s10s11;s15s16;;s14s17s18;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s20;s19;/rC:;.8683,-.5073,0;.0079,1.0047,0;1.7444,-.0096,0;5.2458,.9699,0;5.2339,-.0461,0;3.4799,-.0271,0;4.3726,1.4797,0;.8764,1.5003,0;1.7447,.9932,0;3.4895,.9812,0;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;.6334,4.3587,0;1.7549,3.0153,0;4.3398,-1.5444,0;-.4346,-.2472,0;.8653,-1.0073,0;-.4235,1.2575,0;2.1765,-.2612,0;5.6809,1.2163,0;5.6642,-.3007,0;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;1.0172,4.6791,0;.2496,4.0383,0;.313,4.7425,0;4.77,-1.7992,0;2.0781,3.3968,0;
Duplicates	CHEMBL111348_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111348_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111348_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111348_p7.sdf