CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109473_s0_p0 (10173)

Formula C₁₈H₁₉NO₂

MW 281.35

InChIKey YXVXMURDCBMPRH-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 2

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.69

logP 3.0908

PSA 32.7

MR 87.488

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -26.9281

PM7_Total_Energy_ev -3243.4069

PM7_Electronic_Energy_ev -24676.62553

PM7_Dipole_Debye 3.50656

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.45

PM7_LUMO_Energy_ev -0.299

PM7_COSMO_Area_square_ang 296.02

PM7_COSMO_Volue_cubic_ang 335.31

PM7_Electron_Affinity_ev 0.299

PM7_Ionization_Energy_ev 8.45

PM7_Energy_Gap_ev 8.151

PM7_Global_Hardness_ev 4.0755

PM7_Global_Softness_ev 0.245368666421298

PM7_Chemical_Potential_ev -4.3745

PM7_Electronigativity_ev 4.3745

PM7_Back_Donation_Energy_ev -1.018875

PM7_Electrophilicity_ev 2.3477181020733653

OPENEYE_Name (6~{S},6~{a}~{S})-2-methoxy-6-methyl-5,6,6~{a},7-tetrahydro-4~{H}-dibenzo[de,g]quinolin-1-ol

SMILES c1ccc2c(c1)-c3c4c(cc(c3O)OC)CCN(C4C2)C

Canonical_SMILES COc1cc2CCN([C@@H]3c2c(c1O)c1ccccc1C3)C

InChI 1/C18H19NO2/c1-19-8-7-12-10-15(21-2)18(20)17-13-6-4-3-5-11(13)9-14(19)16(12)17/h3-6,10,14,20H,7-9H2,1-2H3

InChI_3D 1S/C18H19NO2/c1-19-8-7-12-10-15(21-2)18(20)17-13-6-4-3-5-11(13)9-14(19)16(12)17/h3-6,10,14,20H,7-9H2,1-2H3/t14-/m0/s1

AuxInfo 1/0/N:17,18,2,1,4,3,14,15,13,5,8,9,6,16,11,10,7,12,19,20,21/rA:40cCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;s6;d4s6;d5;d7s9;s5;s7d11;s8;s9;s14;s10s13;;;s15s16s17;s12;s11s18;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s20;/rC:.0014,1.0126,0;;.8727,1.5179,0;.8749,-.5054,0;4.3484,2.5419,0;1.7483,1.0172,0;2.6179,1.524,0;1.7493,.005,0;4.3547,1.5371,0;3.4933,1.0293,0;3.473,3.0368,0;2.604,2.5267,0;2.6248,-.4979,0;5.2458,1.0402,0;5.2552,.0208,0;3.4985,.0102,0;4.3843,-1.4915,0;2.5948,4.5297,0;4.3788,-.4915,0;1.0793,3.3857,0;3.4649,4.0368,0;-.4317,1.2625,0;-.4332,-.2496,0;.8712,2.0179,0;.876,-1.0054,0;4.7795,2.7952,0;2.9473,-.88,0;2.3044,-.8817,0;5.4107,1.5122,0;5.7391,.9589,0;5.7469,.1115,0;5.4293,-.4479,0;3.9302,.2625,0;4.8843,-1.4887,0;3.8843,-1.4942,0;4.387,-1.9915,0;2.3483,4.0947,0;2.8413,4.9647,0;2.1598,4.7762,0;.649,3.1311,0;

Duplicates CHEMBL109473_s0_p0;CHEMBL2316500_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109473_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109473_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109473_s0_p0.sdf

Formula	C₁₈H₁₉NO₂
MW	281.35
InChIKey	YXVXMURDCBMPRH-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	2
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.69
logP	3.0908
PSA	32.7
MR	87.488
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-26.9281
PM7_Total_Energy_ev	-3243.4069
PM7_Electronic_Energy_ev	-24676.62553
PM7_Dipole_Debye	3.50656
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.45
PM7_LUMO_Energy_ev	-0.299
PM7_COSMO_Area_square_ang	296.02
PM7_COSMO_Volue_cubic_ang	335.31
PM7_Electron_Affinity_ev	0.299
PM7_Ionization_Energy_ev	8.45
PM7_Energy_Gap_ev	8.151
PM7_Global_Hardness_ev	4.0755
PM7_Global_Softness_ev	0.245368666421298
PM7_Chemical_Potential_ev	-4.3745
PM7_Electronigativity_ev	4.3745
PM7_Back_Donation_Energy_ev	-1.018875
PM7_Electrophilicity_ev	2.3477181020733653
OPENEYE_Name	(6~{S},6~{a}~{S})-2-methoxy-6-methyl-5,6,6~{a},7-tetrahydro-4~{H}-dibenzo[de,g]quinolin-1-ol
SMILES	c1ccc2c(c1)-c3c4c(cc(c3O)OC)CCN(C4C2)C
Canonical_SMILES	COc1cc2CCN([C@@H]3c2c(c1O)c1ccccc1C3)C
InChI	1/C18H19NO2/c1-19-8-7-12-10-15(21-2)18(20)17-13-6-4-3-5-11(13)9-14(19)16(12)17/h3-6,10,14,20H,7-9H2,1-2H3
InChI_3D	1S/C18H19NO2/c1-19-8-7-12-10-15(21-2)18(20)17-13-6-4-3-5-11(13)9-14(19)16(12)17/h3-6,10,14,20H,7-9H2,1-2H3/t14-/m0/s1
AuxInfo	1/0/N:17,18,2,1,4,3,14,15,13,5,8,9,6,16,11,10,7,12,19,20,21/rA:40cCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;s6;d4s6;d5;d7s9;s5;s7d11;s8;s9;s14;s10s13;;;s15s16s17;s12;s11s18;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s20;/rC:.0014,1.0126,0;;.8727,1.5179,0;.8749,-.5054,0;4.3484,2.5419,0;1.7483,1.0172,0;2.6179,1.524,0;1.7493,.005,0;4.3547,1.5371,0;3.4933,1.0293,0;3.473,3.0368,0;2.604,2.5267,0;2.6248,-.4979,0;5.2458,1.0402,0;5.2552,.0208,0;3.4985,.0102,0;4.3843,-1.4915,0;2.5948,4.5297,0;4.3788,-.4915,0;1.0793,3.3857,0;3.4649,4.0368,0;-.4317,1.2625,0;-.4332,-.2496,0;.8712,2.0179,0;.876,-1.0054,0;4.7795,2.7952,0;2.9473,-.88,0;2.3044,-.8817,0;5.4107,1.5122,0;5.7391,.9589,0;5.7469,.1115,0;5.4293,-.4479,0;3.9302,.2625,0;4.8843,-1.4887,0;3.8843,-1.4942,0;4.387,-1.9915,0;2.3483,4.0947,0;2.8413,4.9647,0;2.1598,4.7762,0;.649,3.1311,0;
Duplicates	CHEMBL109473_s0_p0;CHEMBL2316500_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109473_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109473_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109473_s0_p0.sdf