CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199590_p0 (2542572)

Formula C₁₉H₂₉NO₂S

MW 335.5

InChIKey BNCOVXQTJHOJCY-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.3

logP 4.0086

PSA 58

MR 102.151

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -84.47938

PM7_Total_Energy_ev -3679.19251

PM7_Electronic_Energy_ev -32169.45735

PM7_Dipole_Debye 1.09213

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.199

PM7_LUMO_Energy_ev 0.312

PM7_COSMO_Area_square_ang 342.74

PM7_COSMO_Volue_cubic_ang 429.73

PM7_Electron_Affinity_ev -0.312

PM7_Ionization_Energy_ev 8.199

PM7_Energy_Gap_ev 8.511

PM7_Global_Hardness_ev 4.2555

PM7_Global_Softness_ev 0.2349900129244507

PM7_Chemical_Potential_ev -3.9435

PM7_Electronigativity_ev 3.9435

PM7_Back_Donation_Energy_ev -1.063875

PM7_Electrophilicity_ev 1.8271874339090588

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

SMILES c1cc(ccc1C2CCC(C3N2C(C(CC3)(C)SC)O)C)OC

Canonical_SMILES CS[C@]1(C)CC[C@H]2N([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

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/t13-,16+,17+,18-,19+/m0/s1

AuxInfo 1/0/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)/rA:52cCCCCCCCCCCCCCCCCCCCNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;

Duplicates CHEMBL5199590_p0;CHEMBL5200973_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199590_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199590_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199590_p0.sdf

Formula	C₁₉H₂₉NO₂S
MW	335.5
InChIKey	BNCOVXQTJHOJCY-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.3
logP	4.0086
PSA	58
MR	102.151
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-84.47938
PM7_Total_Energy_ev	-3679.19251
PM7_Electronic_Energy_ev	-32169.45735
PM7_Dipole_Debye	1.09213
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.199
PM7_LUMO_Energy_ev	0.312
PM7_COSMO_Area_square_ang	342.74
PM7_COSMO_Volue_cubic_ang	429.73
PM7_Electron_Affinity_ev	-0.312
PM7_Ionization_Energy_ev	8.199
PM7_Energy_Gap_ev	8.511
PM7_Global_Hardness_ev	4.2555
PM7_Global_Softness_ev	0.2349900129244507
PM7_Chemical_Potential_ev	-3.9435
PM7_Electronigativity_ev	3.9435
PM7_Back_Donation_Energy_ev	-1.063875
PM7_Electrophilicity_ev	1.8271874339090588
OPENEYE_Name	(3~{R},4~{S},5~{S},6~{R},9~{S},9~{a}~{R})-6-(4-methoxyphenyl)-3,9-dimethyl-3-methylsulfanyl-1,2,4,6,7,8,9,9~{a}-octahydroquinolizin-4-ol
SMILES	c1cc(ccc1C2CCC(C3N2C(C(CC3)(C)SC)O)C)OC
Canonical_SMILES	CS[C@]1(C)CC[C@H]2N([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
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/t13-,16+,17+,18-,19+/m0/s1
AuxInfo	1/0/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)/rA:52cCCCCCCCCCCCCCCCCCCCNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;
Duplicates	CHEMBL5199590_p0;CHEMBL5200973_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199590_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199590_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199590_p0.sdf