CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13292_p7 (11026)

Formula C₁₉H₂₀NS

MW 294.43

InChIKey NZLVRVYNQYGMAB-KLLJAMEPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 4.16

logP 4.8308

PSA 29.74

MR 94.8377

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 199.68191

PM7_Total_Energy_ev -2959.99584

PM7_Electronic_Energy_ev -23643.08386

PM7_Dipole_Debye 15.65213

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.801

PM7_LUMO_Energy_ev -3.684

PM7_COSMO_Area_square_ang 309.79

PM7_COSMO_Volue_cubic_ang 368.01

PM7_Electron_Affinity_ev 3.684

PM7_Ionization_Energy_ev 10.801

PM7_Energy_Gap_ev 7.117

PM7_Global_Hardness_ev 3.5585

PM7_Global_Softness_ev 0.2810172825628776

PM7_Chemical_Potential_ev -7.2425

PM7_Electronigativity_ev 7.2425

PM7_Back_Donation_Energy_ev -0.889625

PM7_Electrophilicity_ev 7.370213046227343

OPENEYE_Name 1-methyl-4-thioxanthen-9-ylidene-piperidin-1-ium

SMILES c1ccc2c(c1)C(=C3CC[NH+](CC3)C)c4ccccc4S2

Canonical_SMILES C[NH+]1CCC(=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/p+1/fC19H20NS/h20H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCCN+SHHHHHHHHHHHHHHHHHHHH/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;s20;/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;-1.1275,3.3488,0;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;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;.3221,2.3928,0;

Duplicates DB13292_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13292_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13292_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13292_p7.sdf

Formula	C₁₉H₂₀NS
MW	294.43
InChIKey	NZLVRVYNQYGMAB-KLLJAMEPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	4.16
logP	4.8308
PSA	29.74
MR	94.8377
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	199.68191
PM7_Total_Energy_ev	-2959.99584
PM7_Electronic_Energy_ev	-23643.08386
PM7_Dipole_Debye	15.65213
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.801
PM7_LUMO_Energy_ev	-3.684
PM7_COSMO_Area_square_ang	309.79
PM7_COSMO_Volue_cubic_ang	368.01
PM7_Electron_Affinity_ev	3.684
PM7_Ionization_Energy_ev	10.801
PM7_Energy_Gap_ev	7.117
PM7_Global_Hardness_ev	3.5585
PM7_Global_Softness_ev	0.2810172825628776
PM7_Chemical_Potential_ev	-7.2425
PM7_Electronigativity_ev	7.2425
PM7_Back_Donation_Energy_ev	-0.889625
PM7_Electrophilicity_ev	7.370213046227343
OPENEYE_Name	1-methyl-4-thioxanthen-9-ylidene-piperidin-1-ium
SMILES	c1ccc2c(c1)C(=C3CC[NH+](CC3)C)c4ccccc4S2
Canonical_SMILES	C[NH+]1CCC(=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/p+1/fC19H20NS/h20H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCCN+SHHHHHHHHHHHHHHHHHHHH/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;s20;/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;-1.1275,3.3488,0;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;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;.3221,2.3928,0;
Duplicates	DB13292_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13292_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13292_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13292_p7.sdf