CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197851_m2_s0_p7 (2540755)

Formula C₁₉H₂₆NO₂

MW 300.42

InChIKey JIQCSYYVPHLBII-YUYFKFMWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 22

Number_Rings 5

Number_Bonds 52

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.33

logP 2.8493

PSA 46.1

MR 87.6481

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 234.76607

PM7_Total_Energy_ev -3448.44115

PM7_Electronic_Energy_ev -29085.36416

PM7_Dipole_Debye 17.66269

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.073

PM7_LUMO_Energy_ev -3.285

PM7_COSMO_Area_square_ang 315.17

PM7_COSMO_Volue_cubic_ang 374.44

PM7_Electron_Affinity_ev 3.285

PM7_Ionization_Energy_ev 11.073

PM7_Energy_Gap_ev 7.788

PM7_Global_Hardness_ev 3.894

PM7_Global_Softness_ev 0.25680534155110424

PM7_Chemical_Potential_ev -7.179

PM7_Electronigativity_ev 7.179

PM7_Back_Donation_Energy_ev -0.9735

PM7_Electrophilicity_ev 6.617622110939908

OPENEYE_Name [(1~{R},3~{R},10~{R},12~{R},14~{R})-6,7-dimethoxy-12-methyl-1-pentacyclo[10.3.1.0^{3,14}.0^{4,9}.0^{10,14}]hexadeca-4,6,8-trienyl]ammonium

SMILES c1c2c(cc(c1OC)OC)C3CC4(CC35C2CC(C5)(C4)C)[NH3+]

Canonical_SMILES COc1cc2c(cc1OC)[C@H]1[C@@]34[C@H]2C[C@@](C4)([NH3+])C[C@](C1)(C3)C

InChI 1/C19H25NO2/c1-17-6-13-11-4-15(21-2)16(22-3)5-12(11)14-7-18(20,8-17)10-19(13,14)9-17/h4-5,13-14H,6-10,20H2,1-3H3/p+1/fC19H26NO2/h20H/q+1

InChI_3D 1S/C19H25NO2/c1-17-6-13-11-4-15(21-2)16(22-3)5-12(11)14-7-18(20,8-17)10-19(13,14)9-17/h4-5,13-14H,6-10,20H2,1-3H3/p+1/t13-,14-,17-,18+,19+/m0/s1

AuxInfo 1/1/N:17,18,19,1,2,7,8,11,9,10,3,4,12,13,5,6,15,16,14,20,21,22/F:m/rA:48cCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;;;;;s3s7;s4s8;s9s10s12s13;s7s9s11;s8s10s11;s15;;;s16;s5s18;s6s19;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;1,1.7321,0;-.5,.866,0;0,1.7321,0;1,0,0;1.5,.866,0;-.4567,6.0608,0;-.4175,3.443,0;1.0894,5.5838,0;-.4417,5.0609,0;.7412,7.3518,0;-.4417,5.0609,0;-.6691,2.4752,0;.5138,4.7661,0;.4896,6.384,0;-1.0174,4.2432,0;2.2066,6.7222,0;2.5,-.866,0;3,1.732,0;-1.478,3.3556,0;1.5,-.866,0;2.5,.866,0;-.25,-.433,0;1.25,2.1651,0;-.9531,6.0011,0;-.568,6.5482,0;-.0942,3.8244,0;.0262,3.2127,0;1.456,5.9239,0;1.466,5.2549,0;-.8785,5.3044,0;-.2452,5.5206,0;.2414,7.3668,0;.6446,7.8424,0;-.2801,4.5877,0;-.7731,1.9861,0;2.11,7.2128,0;2.3033,6.2316,0;2.6972,6.8188,0;2.5,-.366,0;2.5,-1.366,0;3,-.866,0;2.567,1.982,0;3.433,1.482,0;3.25,2.1651,0;-1.9218,3.5859,0;-1.0342,3.1253,0;-1.7083,2.9118,0;

Duplicates CHEMBL5197851_m2_s0_p7;CHEMBL5222412_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197851_m2_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197851_m2_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197851_m2_s0_p7.sdf

Formula	C₁₉H₂₆NO₂
MW	300.42
InChIKey	JIQCSYYVPHLBII-YUYFKFMWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	22
Number_Rings	5
Number_Bonds	52
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.33
logP	2.8493
PSA	46.1
MR	87.6481
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	234.76607
PM7_Total_Energy_ev	-3448.44115
PM7_Electronic_Energy_ev	-29085.36416
PM7_Dipole_Debye	17.66269
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.073
PM7_LUMO_Energy_ev	-3.285
PM7_COSMO_Area_square_ang	315.17
PM7_COSMO_Volue_cubic_ang	374.44
PM7_Electron_Affinity_ev	3.285
PM7_Ionization_Energy_ev	11.073
PM7_Energy_Gap_ev	7.788
PM7_Global_Hardness_ev	3.894
PM7_Global_Softness_ev	0.25680534155110424
PM7_Chemical_Potential_ev	-7.179
PM7_Electronigativity_ev	7.179
PM7_Back_Donation_Energy_ev	-0.9735
PM7_Electrophilicity_ev	6.617622110939908
OPENEYE_Name	[(1~{R},3~{R},10~{R},12~{R},14~{R})-6,7-dimethoxy-12-methyl-1-pentacyclo[10.3.1.0^{3,14}.0^{4,9}.0^{10,14}]hexadeca-4,6,8-trienyl]ammonium
SMILES	c1c2c(cc(c1OC)OC)C3CC4(CC35C2CC(C5)(C4)C)[NH3+]
Canonical_SMILES	COc1cc2c(cc1OC)[C@H]1[C@@]34[C@H]2C[C@@](C4)([NH3+])C[C@](C1)(C3)C
InChI	1/C19H25NO2/c1-17-6-13-11-4-15(21-2)16(22-3)5-12(11)14-7-18(20,8-17)10-19(13,14)9-17/h4-5,13-14H,6-10,20H2,1-3H3/p+1/fC19H26NO2/h20H/q+1
InChI_3D	1S/C19H25NO2/c1-17-6-13-11-4-15(21-2)16(22-3)5-12(11)14-7-18(20,8-17)10-19(13,14)9-17/h4-5,13-14H,6-10,20H2,1-3H3/p+1/t13-,14-,17-,18+,19+/m0/s1
AuxInfo	1/1/N:17,18,19,1,2,7,8,11,9,10,3,4,12,13,5,6,15,16,14,20,21,22/F:m/rA:48cCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;;;;;s3s7;s4s8;s9s10s12s13;s7s9s11;s8s10s11;s15;;;s16;s5s18;s6s19;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;1,1.7321,0;-.5,.866,0;0,1.7321,0;1,0,0;1.5,.866,0;-.4567,6.0608,0;-.4175,3.443,0;1.0894,5.5838,0;-.4417,5.0609,0;.7412,7.3518,0;-.4417,5.0609,0;-.6691,2.4752,0;.5138,4.7661,0;.4896,6.384,0;-1.0174,4.2432,0;2.2066,6.7222,0;2.5,-.866,0;3,1.732,0;-1.478,3.3556,0;1.5,-.866,0;2.5,.866,0;-.25,-.433,0;1.25,2.1651,0;-.9531,6.0011,0;-.568,6.5482,0;-.0942,3.8244,0;.0262,3.2127,0;1.456,5.9239,0;1.466,5.2549,0;-.8785,5.3044,0;-.2452,5.5206,0;.2414,7.3668,0;.6446,7.8424,0;-.2801,4.5877,0;-.7731,1.9861,0;2.11,7.2128,0;2.3033,6.2316,0;2.6972,6.8188,0;2.5,-.366,0;2.5,-1.366,0;3,-.866,0;2.567,1.982,0;3.433,1.482,0;3.25,2.1651,0;-1.9218,3.5859,0;-1.0342,3.1253,0;-1.7083,2.9118,0;
Duplicates	CHEMBL5197851_m2_s0_p7;CHEMBL5222412_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197851_m2_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197851_m2_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197851_m2_s0_p7.sdf