CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104772_p0 (4964)

Formula C₁₈H₁₉NO₂

MW 281.35

InChIKey MOAVPJVJZOZOSE-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 -43.82316

PM7_Total_Energy_ev -3244.1731

PM7_Electronic_Energy_ev -24280.52798

PM7_Dipole_Debye 2.21169

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.544

PM7_LUMO_Energy_ev -0.036

PM7_COSMO_Area_square_ang 298.18

PM7_COSMO_Volue_cubic_ang 337.9

PM7_Electron_Affinity_ev 0.036

PM7_Ionization_Energy_ev 8.544

PM7_Energy_Gap_ev 8.508

PM7_Global_Hardness_ev 4.254

PM7_Global_Softness_ev 0.23507287259050305

PM7_Chemical_Potential_ev -4.29

PM7_Electronigativity_ev 4.29

PM7_Back_Donation_Energy_ev -1.0635

PM7_Electrophilicity_ev 2.1631523272214386

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

SMILES c1cc(cc2c1C3c4cc(c(cc4CCC3NC2)O)O)C

Canonical_SMILES Cc1ccc2c(c1)CN[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

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/t15-,18-/m1/s1

AuxInfo 1/0/N:18,2,13,1,15,3,4,5,14,10,8,7,6,9,17,11,12,16,19,20,21/rA:40cCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHH/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;/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;1.7567,3.5153,0;6.5302,-.31,0;4.77,-1.7992,0;

Duplicates CHEMBL104772_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104772_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104772_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104772_p0.sdf

Formula	C₁₈H₁₉NO₂
MW	281.35
InChIKey	MOAVPJVJZOZOSE-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	-43.82316
PM7_Total_Energy_ev	-3244.1731
PM7_Electronic_Energy_ev	-24280.52798
PM7_Dipole_Debye	2.21169
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.544
PM7_LUMO_Energy_ev	-0.036
PM7_COSMO_Area_square_ang	298.18
PM7_COSMO_Volue_cubic_ang	337.9
PM7_Electron_Affinity_ev	0.036
PM7_Ionization_Energy_ev	8.544
PM7_Energy_Gap_ev	8.508
PM7_Global_Hardness_ev	4.254
PM7_Global_Softness_ev	0.23507287259050305
PM7_Chemical_Potential_ev	-4.29
PM7_Electronigativity_ev	4.29
PM7_Back_Donation_Energy_ev	-1.0635
PM7_Electrophilicity_ev	2.1631523272214386
OPENEYE_Name	(6~{a}~{R},12~{b}~{S})-3-methyl-5,6,6~{a},7,8,12~{b}-hexahydrobenzo[a]phenanthridine-10,11-diol
SMILES	c1cc(cc2c1C3c4cc(c(cc4CCC3NC2)O)O)C
Canonical_SMILES	Cc1ccc2c(c1)CN[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
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/t15-,18-/m1/s1
AuxInfo	1/0/N:18,2,13,1,15,3,4,5,14,10,8,7,6,9,17,11,12,16,19,20,21/rA:40cCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHH/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;/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;1.7567,3.5153,0;6.5302,-.31,0;4.77,-1.7992,0;
Duplicates	CHEMBL104772_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104772_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104772_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104772_p0.sdf