CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199590_p7 (2542573)

Formula C₁₉H₃₀NO₂S

MW 336.51

InChIKey BNCOVXQTJHOJCY-YKFMXBKJNA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.3

logP 4.2228

PSA 59.2

MR 103.114

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 47.7266

PM7_Total_Energy_ev -3686.76242

PM7_Electronic_Energy_ev -32725.80085

PM7_Dipole_Debye 2.02163

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.008

PM7_LUMO_Energy_ev -3.427

PM7_COSMO_Area_square_ang 338.98

PM7_COSMO_Volue_cubic_ang 430.2

PM7_Electron_Affinity_ev 3.427

PM7_Ionization_Energy_ev 12.008

PM7_Energy_Gap_ev 8.581

PM7_Global_Hardness_ev 4.2905

PM7_Global_Softness_ev 0.23307306840694558

PM7_Chemical_Potential_ev -7.7175

PM7_Electronigativity_ev 7.7175

PM7_Back_Donation_Energy_ev -1.072625

PM7_Electrophilicity_ev 6.940893398205337

OPENEYE_Name (3~{R},4~{S},5~{S},6~{R},9~{S},9~{a}~{R})-6-(4-methoxyphenyl)-3,9-dimethyl-3-methylsulfanyl-2,4,5,6,7,8,9,9~{a}-octahydro-1~{H}-quinolizin-5-ium-4-ol

SMILES c1cc(ccc1C2CCC(C3[NH+]2C(C(CC3)(C)SC)O)C)OC

Canonical_SMILES CS[C@]1(C)CC[C@H]2[N@H+]([C@H]1O)[C@H](CC[C@@H]2C)c1ccc(cc1)OC

InChI 1/C19H29NO2S/c1-13-5-10-17(14-6-8-15(22-3)9-7-14)20-16(13)11-12-19(2,23-4)18(20)21/h6-9,13,16-18,21H,5,10-12H2,1-4H3/p+1/fC19H30NO2S/h20H/q+1

InChI_3D 1S/C19H29NO2S/c1-13-5-10-17(14-6-8-15(22-3)9-7-14)20-16(13)11-12-19(2,23-4)18(20)21/h6-9,13,16-18,21H,5,10-12H2,1-4H3/p+1/t13-,16+,17+,18-,19+/m0/s1

AuxInfo 1/1/N:16,17,18,19,8,1,2,3,4,7,9,10,12,5,6,13,11,14,15,20,21,22,23/E:(6,7)(8,9)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCN+OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;;s9;s5s7;s8;s9s12;;s10s14;s12;s15;;;s11s13s14;s14;s6s18;s15s19;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s21;s20;/rC:-1.258,-2.6607,0;.0641,-3.7842,0;-1.9089,-3.4267,0;-.5868,-4.5502,0;-.2748,-2.8433,0;-1.5766,-4.3753,0;-.0051,-1.0055,0;;2.6077,.4925,0;3.4775,-.0189,0;.8584,-1.5098,0;.8685,.5011,0;1.7375,-.0088,0;2.5959,-1.5215,0;3.4717,-1.026,0;-.253,1.8445,0;5.1971,-.7338,0;-3.2079,-4.9576,0;4.3922,-3.6174,0;1.7315,-1.0158,0;1.462,-2.8545,0;-2.2242,-5.1374,0;4.0575,-2.675,0;-1.4254,-2.1896,0;.5561,-3.8734,0;-2.4005,-3.3354,0;-.4173,-5.0206,0;-.1785,-1.4745,0;-.4971,-.9162,0;-.4927,-.0851,0;-.1701,.4702,0;2.2876,.8766,0;2.9312,.8737,0;3.6519,.4497,0;3.9693,-.1089,0;1.1769,-1.8952,0;1.1917,.8826,0;2.1696,-.2603,0;2.9143,-1.907,0;-.6368,1.5241,0;.1309,2.1649,0;-.5734,2.2284,0;5.2806,-1.2267,0;5.1136,-.2408,0;5.6901,-.6503,0;-3.118,-4.4657,0;-3.2978,-5.4494,0;-3.6997,-4.8677,0;3.9211,-3.7847,0;4.8634,-3.45,0;4.5596,-4.0885,0;1.6299,-3.3255,0;1.3003,-.7626,0;

Duplicates CHEMBL5199590_p7;CHEMBL5200973_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199590_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199590_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199590_p7.sdf

Formula	C₁₉H₃₀NO₂S
MW	336.51
InChIKey	BNCOVXQTJHOJCY-YKFMXBKJNA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.3
logP	4.2228
PSA	59.2
MR	103.114
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	47.7266
PM7_Total_Energy_ev	-3686.76242
PM7_Electronic_Energy_ev	-32725.80085
PM7_Dipole_Debye	2.02163
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.008
PM7_LUMO_Energy_ev	-3.427
PM7_COSMO_Area_square_ang	338.98
PM7_COSMO_Volue_cubic_ang	430.2
PM7_Electron_Affinity_ev	3.427
PM7_Ionization_Energy_ev	12.008
PM7_Energy_Gap_ev	8.581
PM7_Global_Hardness_ev	4.2905
PM7_Global_Softness_ev	0.23307306840694558
PM7_Chemical_Potential_ev	-7.7175
PM7_Electronigativity_ev	7.7175
PM7_Back_Donation_Energy_ev	-1.072625
PM7_Electrophilicity_ev	6.940893398205337
OPENEYE_Name	(3~{R},4~{S},5~{S},6~{R},9~{S},9~{a}~{R})-6-(4-methoxyphenyl)-3,9-dimethyl-3-methylsulfanyl-2,4,5,6,7,8,9,9~{a}-octahydro-1~{H}-quinolizin-5-ium-4-ol
SMILES	c1cc(ccc1C2CCC(C3[NH+]2C(C(CC3)(C)SC)O)C)OC
Canonical_SMILES	CS[C@]1(C)CC[C@H]2[N@H+]([C@H]1O)[C@H](CC[C@@H]2C)c1ccc(cc1)OC
InChI	1/C19H29NO2S/c1-13-5-10-17(14-6-8-15(22-3)9-7-14)20-16(13)11-12-19(2,23-4)18(20)21/h6-9,13,16-18,21H,5,10-12H2,1-4H3/p+1/fC19H30NO2S/h20H/q+1
InChI_3D	1S/C19H29NO2S/c1-13-5-10-17(14-6-8-15(22-3)9-7-14)20-16(13)11-12-19(2,23-4)18(20)21/h6-9,13,16-18,21H,5,10-12H2,1-4H3/p+1/t13-,16+,17+,18-,19+/m0/s1
AuxInfo	1/1/N:16,17,18,19,8,1,2,3,4,7,9,10,12,5,6,13,11,14,15,20,21,22,23/E:(6,7)(8,9)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCN+OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;;s9;s5s7;s8;s9s12;;s10s14;s12;s15;;;s11s13s14;s14;s6s18;s15s19;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s21;s20;/rC:-1.258,-2.6607,0;.0641,-3.7842,0;-1.9089,-3.4267,0;-.5868,-4.5502,0;-.2748,-2.8433,0;-1.5766,-4.3753,0;-.0051,-1.0055,0;;2.6077,.4925,0;3.4775,-.0189,0;.8584,-1.5098,0;.8685,.5011,0;1.7375,-.0088,0;2.5959,-1.5215,0;3.4717,-1.026,0;-.253,1.8445,0;5.1971,-.7338,0;-3.2079,-4.9576,0;4.3922,-3.6174,0;1.7315,-1.0158,0;1.462,-2.8545,0;-2.2242,-5.1374,0;4.0575,-2.675,0;-1.4254,-2.1896,0;.5561,-3.8734,0;-2.4005,-3.3354,0;-.4173,-5.0206,0;-.1785,-1.4745,0;-.4971,-.9162,0;-.4927,-.0851,0;-.1701,.4702,0;2.2876,.8766,0;2.9312,.8737,0;3.6519,.4497,0;3.9693,-.1089,0;1.1769,-1.8952,0;1.1917,.8826,0;2.1696,-.2603,0;2.9143,-1.907,0;-.6368,1.5241,0;.1309,2.1649,0;-.5734,2.2284,0;5.2806,-1.2267,0;5.1136,-.2408,0;5.6901,-.6503,0;-3.118,-4.4657,0;-3.2978,-5.4494,0;-3.6997,-4.8677,0;3.9211,-3.7847,0;4.8634,-3.45,0;4.5596,-4.0885,0;1.6299,-3.3255,0;1.3003,-.7626,0;
Duplicates	CHEMBL5199590_p7;CHEMBL5200973_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199590_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199590_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199590_p7.sdf