CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106116_p0 (6418)

Formula C₁₈H₁₉NO₂

MW 281.35

InChIKey LYRRSOZNQRVMQC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 3

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.21

logP 3.2849

PSA 52.49

MR 86.9417

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.95159

PM7_Total_Energy_ev -3244.12505

PM7_Electronic_Energy_ev -24418.67059

PM7_Dipole_Debye 2.272

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.55

PM7_LUMO_Energy_ev -0.038

PM7_COSMO_Area_square_ang 295.77

PM7_COSMO_Volue_cubic_ang 337.6

PM7_Electron_Affinity_ev 0.038

PM7_Ionization_Energy_ev 8.55

PM7_Energy_Gap_ev 8.512

PM7_Global_Hardness_ev 4.256

PM7_Global_Softness_ev 0.2349624060150376

PM7_Chemical_Potential_ev -4.294

PM7_Electronigativity_ev 4.294

PM7_Back_Donation_Energy_ev -1.064

PM7_Electrophilicity_ev 2.1661696428571426

OPENEYE_Name (6~{a}~{R},12~{b}~{S})-4-methyl-5,6,6~{a},7,8,12~{b}-hexahydrobenzo[a]phenanthridine-10,11-diol

SMILES c1cc2c(c(c1)C)CNC3C2c4cc(c(cc4CC3)O)O

Canonical_SMILES Oc1cc2CC[C@@H]3[C@@H](c2cc1O)c1cccc(c1CN3)C

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

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

AuxInfo 1/0/N:18,1,3,2,13,15,4,5,14,10,7,6,8,9,17,11,12,16,19,20,21/rA:40cCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;d5s7;d6;d3s9;s4;s5d11;s7;s9;s13;s6s8;s15s16;s10;s14s17;s11;s12;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s20;s21;/rC:.8683,-.5073,0;1.7444,-.0096,0;;5.2458,.9699,0;3.4799,-.0271,0;1.7447,.9932,0;4.3726,1.4797,0;3.4895,.9812,0;.8764,1.5003,0;.0079,1.0047,0;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;-.8549,1.5103,0;1.7549,3.0153,0;6.0945,-.5554,0;4.3398,-1.5444,0;.8653,-1.0073,0;2.1765,-.2612,0;-.4346,-.2472,0;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;-1.1077,1.0789,0;-1.2863,1.7631,0;-.6021,1.9417,0;1.7567,3.5153,0;6.5302,-.31,0;4.77,-1.7992,0;

Duplicates CHEMBL106116_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106116_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106116_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106116_p0.sdf

Formula	C₁₈H₁₉NO₂
MW	281.35
InChIKey	LYRRSOZNQRVMQC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	3
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.21
logP	3.2849
PSA	52.49
MR	86.9417
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.95159
PM7_Total_Energy_ev	-3244.12505
PM7_Electronic_Energy_ev	-24418.67059
PM7_Dipole_Debye	2.272
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.55
PM7_LUMO_Energy_ev	-0.038
PM7_COSMO_Area_square_ang	295.77
PM7_COSMO_Volue_cubic_ang	337.6
PM7_Electron_Affinity_ev	0.038
PM7_Ionization_Energy_ev	8.55
PM7_Energy_Gap_ev	8.512
PM7_Global_Hardness_ev	4.256
PM7_Global_Softness_ev	0.2349624060150376
PM7_Chemical_Potential_ev	-4.294
PM7_Electronigativity_ev	4.294
PM7_Back_Donation_Energy_ev	-1.064
PM7_Electrophilicity_ev	2.1661696428571426
OPENEYE_Name	(6~{a}~{R},12~{b}~{S})-4-methyl-5,6,6~{a},7,8,12~{b}-hexahydrobenzo[a]phenanthridine-10,11-diol
SMILES	c1cc2c(c(c1)C)CNC3C2c4cc(c(cc4CC3)O)O
Canonical_SMILES	Oc1cc2CC[C@@H]3[C@@H](c2cc1O)c1cccc(c1CN3)C
InChI	1/C18H19NO2/c1-10-3-2-4-12-14(10)9-19-15-6-5-11-7-16(20)17(21)8-13(11)18(12)15/h2-4,7-8,15,18-21H,5-6,9H2,1H3
InChI_3D	1S/C18H19NO2/c1-10-3-2-4-12-14(10)9-19-15-6-5-11-7-16(20)17(21)8-13(11)18(12)15/h2-4,7-8,15,18-21H,5-6,9H2,1H3/t15-,18-/m1/s1
AuxInfo	1/0/N:18,1,3,2,13,15,4,5,14,10,7,6,8,9,17,11,12,16,19,20,21/rA:40cCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;d5s7;d6;d3s9;s4;s5d11;s7;s9;s13;s6s8;s15s16;s10;s14s17;s11;s12;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s20;s21;/rC:.8683,-.5073,0;1.7444,-.0096,0;;5.2458,.9699,0;3.4799,-.0271,0;1.7447,.9932,0;4.3726,1.4797,0;3.4895,.9812,0;.8764,1.5003,0;.0079,1.0047,0;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;-.8549,1.5103,0;1.7549,3.0153,0;6.0945,-.5554,0;4.3398,-1.5444,0;.8653,-1.0073,0;2.1765,-.2612,0;-.4346,-.2472,0;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;-1.1077,1.0789,0;-1.2863,1.7631,0;-.6021,1.9417,0;1.7567,3.5153,0;6.5302,-.31,0;4.77,-1.7992,0;
Duplicates	CHEMBL106116_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106116_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106116_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106116_p0.sdf