CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109473_s0_p7 (10174)

Formula C₁₈H₂₀NO₂

MW 282.36

InChIKey YXVXMURDCBMPRH-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 2

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.69

logP 3.305

PSA 33.9

MR 88.4507

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 108.29873

PM7_Total_Energy_ev -3250.86555

PM7_Electronic_Energy_ev -25070.95776

PM7_Dipole_Debye 12.20976

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.53

PM7_LUMO_Energy_ev -3.713

PM7_COSMO_Area_square_ang 297.65

PM7_COSMO_Volue_cubic_ang 339.46

PM7_Electron_Affinity_ev 3.713

PM7_Ionization_Energy_ev 11.53

PM7_Energy_Gap_ev 7.817

PM7_Global_Hardness_ev 3.9085

PM7_Global_Softness_ev 0.2558526288857618

PM7_Chemical_Potential_ev -7.6215

PM7_Electronigativity_ev 7.6215

PM7_Back_Donation_Energy_ev -0.977125

PM7_Electrophilicity_ev 7.430889375719586

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

SMILES c1ccc2c(c1)-c3c4c(cc(c3O)OC)CC[NH+](C4C2)C

Canonical_SMILES COc1cc2CC[N@@H+]([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/p+1/fC18H20NO2/h19H/q+1

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/p+1/t14-/m0/s1

AuxInfo 1/1/N:17,18,2,1,4,3,14,15,13,5,8,9,6,16,11,10,7,12,19,20,21/F:m/rA:41cCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHH/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;s19;/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;5.511,-1.8259,0;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;5.8922,-1.5024,0;5.1297,-2.1494,0;5.8345,-2.2072,0;2.3483,4.0947,0;2.8413,4.9647,0;2.1598,4.7762,0;.649,3.1311,0;4.0595,-.8763,0;

Duplicates CHEMBL109473_s0_p7;CHEMBL2316500_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109473_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109473_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109473_s0_p7.sdf

Formula	C₁₈H₂₀NO₂
MW	282.36
InChIKey	YXVXMURDCBMPRH-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	2
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.69
logP	3.305
PSA	33.9
MR	88.4507
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	108.29873
PM7_Total_Energy_ev	-3250.86555
PM7_Electronic_Energy_ev	-25070.95776
PM7_Dipole_Debye	12.20976
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.53
PM7_LUMO_Energy_ev	-3.713
PM7_COSMO_Area_square_ang	297.65
PM7_COSMO_Volue_cubic_ang	339.46
PM7_Electron_Affinity_ev	3.713
PM7_Ionization_Energy_ev	11.53
PM7_Energy_Gap_ev	7.817
PM7_Global_Hardness_ev	3.9085
PM7_Global_Softness_ev	0.2558526288857618
PM7_Chemical_Potential_ev	-7.6215
PM7_Electronigativity_ev	7.6215
PM7_Back_Donation_Energy_ev	-0.977125
PM7_Electrophilicity_ev	7.430889375719586
OPENEYE_Name	(6~{S},6~{a}~{S})-2-methoxy-6-methyl-5,6,6~{a},7-tetrahydro-4~{H}-dibenzo[de,g]quinolin-6-ium-1-ol
SMILES	c1ccc2c(c1)-c3c4c(cc(c3O)OC)CC[NH+](C4C2)C
Canonical_SMILES	COc1cc2CC[N@@H+]([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/p+1/fC18H20NO2/h19H/q+1
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/p+1/t14-/m0/s1
AuxInfo	1/1/N:17,18,2,1,4,3,14,15,13,5,8,9,6,16,11,10,7,12,19,20,21/F:m/rA:41cCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHH/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;s19;/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;5.511,-1.8259,0;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;5.8922,-1.5024,0;5.1297,-2.1494,0;5.8345,-2.2072,0;2.3483,4.0947,0;2.8413,4.9647,0;2.1598,4.7762,0;.649,3.1311,0;4.0595,-.8763,0;
Duplicates	CHEMBL109473_s0_p7;CHEMBL2316500_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109473_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109473_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109473_s0_p7.sdf