CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13292_p0 (11025)

Formula C₁₉H₁₉NS

MW 293.43

InChIKey NZLVRVYNQYGMAB-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 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 4.16

logP 4.6166

PSA 28.54

MR 93.875

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 61.85273

PM7_Total_Energy_ev -2952.6641

PM7_Electronic_Energy_ev -23165.64472

PM7_Dipole_Debye 0.87308

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.165

PM7_LUMO_Energy_ev -0.246

PM7_COSMO_Area_square_ang 309.56

PM7_COSMO_Volue_cubic_ang 363.39

PM7_Electron_Affinity_ev 0.246

PM7_Ionization_Energy_ev 8.165

PM7_Energy_Gap_ev 7.919

PM7_Global_Hardness_ev 3.9595

PM7_Global_Softness_ev 0.2525571410531633

PM7_Chemical_Potential_ev -4.2055

PM7_Electronigativity_ev 4.2055

PM7_Back_Donation_Energy_ev -0.989875

PM7_Electrophilicity_ev 2.2333918739739866

OPENEYE_Name 1-methyl-4-thioxanthen-9-ylidene-piperidine

SMILES c1ccc2c(c1)C(=C3CCN(CC3)C)c4ccccc4S2

Canonical_SMILES CN1CCC(=C2c3ccccc3Sc3c2cccc3)CC1

InChI 1/C19H19NS/c1-20-12-10-14(11-13-20)19-15-6-2-4-8-17(15)21-18-9-5-3-7-16(18)19/h2-9H,10-13H2,1H3

InChI_3D 1S/C19H19NS/c1-20-12-10-14(11-13-20)19-15-6-2-4-8-17(15)21-18-9-5-3-7-16(18)19/h2-9H,10-13H2,1H3

AuxInfo 1/0/N:19,1,2,3,4,5,6,7,8,15,16,17,18,14,9,10,11,12,13,20,21/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(17,18)/rA:40nCCCCCCCCCCCCCCCCCCCNSHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9s10;d13;s14;s14;s15;s16;;s17s18s19;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;/rC:-2.6025,-2.2497,0;2.6128,-2.2609,0;-2.6052,-3.2554,0;2.6106,-3.269,0;-1.7333,-1.7442,0;1.7403,-1.7519,0;-1.7387,-3.7554,0;1.7356,-3.7681,0;-.8668,-2.2544,0;.8709,-2.2568,0;-.8681,-3.2601,0;.8686,-3.2649,0;0,-1.75,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,3.0104,0;0,2.0104,0;-.0028,-3.7613,0;-3.0356,-1.9999,0;3.0467,-2.0123,0;-3.0385,-3.5049,0;3.0426,-3.5206,0;-1.732,-1.2442,0;1.7408,-1.2519,0;-1.7402,-4.2554,0;1.7338,-4.2681,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;

Duplicates DB13292_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13292_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13292_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13292_p0.sdf

Formula	C₁₉H₁₉NS
MW	293.43
InChIKey	NZLVRVYNQYGMAB-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	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	4.16
logP	4.6166
PSA	28.54
MR	93.875
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	61.85273
PM7_Total_Energy_ev	-2952.6641
PM7_Electronic_Energy_ev	-23165.64472
PM7_Dipole_Debye	0.87308
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.165
PM7_LUMO_Energy_ev	-0.246
PM7_COSMO_Area_square_ang	309.56
PM7_COSMO_Volue_cubic_ang	363.39
PM7_Electron_Affinity_ev	0.246
PM7_Ionization_Energy_ev	8.165
PM7_Energy_Gap_ev	7.919
PM7_Global_Hardness_ev	3.9595
PM7_Global_Softness_ev	0.2525571410531633
PM7_Chemical_Potential_ev	-4.2055
PM7_Electronigativity_ev	4.2055
PM7_Back_Donation_Energy_ev	-0.989875
PM7_Electrophilicity_ev	2.2333918739739866
OPENEYE_Name	1-methyl-4-thioxanthen-9-ylidene-piperidine
SMILES	c1ccc2c(c1)C(=C3CCN(CC3)C)c4ccccc4S2
Canonical_SMILES	CN1CCC(=C2c3ccccc3Sc3c2cccc3)CC1
InChI	1/C19H19NS/c1-20-12-10-14(11-13-20)19-15-6-2-4-8-17(15)21-18-9-5-3-7-16(18)19/h2-9H,10-13H2,1H3
InChI_3D	1S/C19H19NS/c1-20-12-10-14(11-13-20)19-15-6-2-4-8-17(15)21-18-9-5-3-7-16(18)19/h2-9H,10-13H2,1H3
AuxInfo	1/0/N:19,1,2,3,4,5,6,7,8,15,16,17,18,14,9,10,11,12,13,20,21/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(17,18)/rA:40nCCCCCCCCCCCCCCCCCCCNSHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9s10;d13;s14;s14;s15;s16;;s17s18s19;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;/rC:-2.6025,-2.2497,0;2.6128,-2.2609,0;-2.6052,-3.2554,0;2.6106,-3.269,0;-1.7333,-1.7442,0;1.7403,-1.7519,0;-1.7387,-3.7554,0;1.7356,-3.7681,0;-.8668,-2.2544,0;.8709,-2.2568,0;-.8681,-3.2601,0;.8686,-3.2649,0;0,-1.75,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,3.0104,0;0,2.0104,0;-.0028,-3.7613,0;-3.0356,-1.9999,0;3.0467,-2.0123,0;-3.0385,-3.5049,0;3.0426,-3.5206,0;-1.732,-1.2442,0;1.7408,-1.2519,0;-1.7402,-4.2554,0;1.7338,-4.2681,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;
Duplicates	DB13292_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13292_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13292_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13292_p0.sdf