CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06848_p0 (6162)

Formula C₂₃H₂₄N₂O₂S₂

MW 424.57

InChIKey VCUDZTCDUDDJGG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 57

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4

logP 5.2865

PSA 109.1

MR 124.087

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 5.89363

PM7_Total_Energy_ev -4464.61139

PM7_Electronic_Energy_ev -39213.72853

PM7_Dipole_Debye 4.9885

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.688

PM7_LUMO_Energy_ev -1.731

PM7_COSMO_Area_square_ang 411.75

PM7_COSMO_Volue_cubic_ang 500.51

PM7_Electron_Affinity_ev 1.731

PM7_Ionization_Energy_ev 8.688

PM7_Energy_Gap_ev 6.957

PM7_Global_Hardness_ev 3.4785

PM7_Global_Softness_ev 0.2874802357337933

PM7_Chemical_Potential_ev -5.2095

PM7_Electronigativity_ev 5.2095

PM7_Back_Donation_Energy_ev -0.869625

PM7_Electrophilicity_ev 3.900947283311772

OPENEYE_Name [5-(aminomethyl)spiro[2~{H}-benzofuran-3,4'-piperidine]-1'-yl]-(3-methylsulfanyl-2-benzothiophen-1-yl)methanone

SMILES c1ccc2c(c1)c(sc2SC)C(=O)N3CCC4(c5cc(ccc5OC4)CN)CC3

Canonical_SMILES CSc1sc(c2c1cccc2)C(=O)N1CCC2(CC1)COc1c2cc(CN)cc1

InChI 1/C23H24N2O2S2/c1-28-22-17-5-3-2-4-16(17)20(29-22)21(26)25-10-8-23(9-11-25)14-27-19-7-6-15(13-24)12-18(19)23/h2-7,12H,8-11,13-14,24H2,1H3

InChI_3D 1S/C23H24N2O2S2/c1-28-22-17-5-3-2-4-16(17)20(29-22)21(26)25-10-8-23(9-11-25)14-27-19-7-6-15(13-24)12-18(19)23/h2-7,12H,8-11,13-14,24H2,1H3

AuxInfo 1/0/N:22,1,2,3,4,5,6,16,17,18,19,7,23,20,11,8,9,10,12,13,15,14,21,25,24,26,27,29,28/E:(8,9)(10,11)/rA:53nCCCCCCCCCCCCCCCCCCCCCCCNNOOSSHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;d5;;s3;s4s8;s7;s5d7;s6d10;d8;d9;s13;;;s16;s17;;s10s16s17s20;;s11;s15s18s19;s23;d15;s12s20;s13s14;s14s22;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;s22;s22;s23;s23;s25;s25;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;7.5197,4.4172,0;7.9264,3.5036,0;5.9374,3.7128,0;1.736,0,0;1.736,-1.0071,0;6.3441,2.7992,0;6.5252,4.5218,0;7.3386,2.6946,0;2.6938,.311,0;2.6938,-1.3184,0;3.0029,1.262,0;5.6283,.9346,0;5.2682,2.6288,0;4.6501,.7268,0;4.2901,2.421,0;6.6804,1.2165,0;5.9373,1.8857,0;3.9809,-2.4774,0;6.1185,5.4353,0;3.981,1.4699,0;5.7118,6.3489,0;2.3337,2.0052,0;7.5465,1.7165,0;3.2858,-.5036,0;3.0028,-2.2695,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;7.8136,4.8217,0;8.4237,3.4514,0;5.4401,3.7651,0;5.6457,.4349,0;6.1234,.865,0;5.6922,2.8938,0;5.0809,3.0924,0;4.2261,.4618,0;4.8374,.2632,0;4.2726,2.9207,0;3.7949,2.4906,0;6.3089,.882,0;6.9743,.812,0;4.0849,-1.9884,0;3.8769,-2.9665,0;4.47,-2.5814,0;5.6617,5.232,0;6.5753,5.6387,0;5.2145,6.4012,0;6.0057,6.7534,0;

Duplicates DB06848_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06848_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06848_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06848_p0.sdf

Formula	C₂₃H₂₄N₂O₂S₂
MW	424.57
InChIKey	VCUDZTCDUDDJGG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	57
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4
logP	5.2865
PSA	109.1
MR	124.087
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	5.89363
PM7_Total_Energy_ev	-4464.61139
PM7_Electronic_Energy_ev	-39213.72853
PM7_Dipole_Debye	4.9885
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.688
PM7_LUMO_Energy_ev	-1.731
PM7_COSMO_Area_square_ang	411.75
PM7_COSMO_Volue_cubic_ang	500.51
PM7_Electron_Affinity_ev	1.731
PM7_Ionization_Energy_ev	8.688
PM7_Energy_Gap_ev	6.957
PM7_Global_Hardness_ev	3.4785
PM7_Global_Softness_ev	0.2874802357337933
PM7_Chemical_Potential_ev	-5.2095
PM7_Electronigativity_ev	5.2095
PM7_Back_Donation_Energy_ev	-0.869625
PM7_Electrophilicity_ev	3.900947283311772
OPENEYE_Name	[5-(aminomethyl)spiro[2~{H}-benzofuran-3,4'-piperidine]-1'-yl]-(3-methylsulfanyl-2-benzothiophen-1-yl)methanone
SMILES	c1ccc2c(c1)c(sc2SC)C(=O)N3CCC4(c5cc(ccc5OC4)CN)CC3
Canonical_SMILES	CSc1sc(c2c1cccc2)C(=O)N1CCC2(CC1)COc1c2cc(CN)cc1
InChI	1/C23H24N2O2S2/c1-28-22-17-5-3-2-4-16(17)20(29-22)21(26)25-10-8-23(9-11-25)14-27-19-7-6-15(13-24)12-18(19)23/h2-7,12H,8-11,13-14,24H2,1H3
InChI_3D	1S/C23H24N2O2S2/c1-28-22-17-5-3-2-4-16(17)20(29-22)21(26)25-10-8-23(9-11-25)14-27-19-7-6-15(13-24)12-18(19)23/h2-7,12H,8-11,13-14,24H2,1H3
AuxInfo	1/0/N:22,1,2,3,4,5,6,16,17,18,19,7,23,20,11,8,9,10,12,13,15,14,21,25,24,26,27,29,28/E:(8,9)(10,11)/rA:53nCCCCCCCCCCCCCCCCCCCCCCCNNOOSSHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;d5;;s3;s4s8;s7;s5d7;s6d10;d8;d9;s13;;;s16;s17;;s10s16s17s20;;s11;s15s18s19;s23;d15;s12s20;s13s14;s14s22;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;s22;s22;s23;s23;s25;s25;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;7.5197,4.4172,0;7.9264,3.5036,0;5.9374,3.7128,0;1.736,0,0;1.736,-1.0071,0;6.3441,2.7992,0;6.5252,4.5218,0;7.3386,2.6946,0;2.6938,.311,0;2.6938,-1.3184,0;3.0029,1.262,0;5.6283,.9346,0;5.2682,2.6288,0;4.6501,.7268,0;4.2901,2.421,0;6.6804,1.2165,0;5.9373,1.8857,0;3.9809,-2.4774,0;6.1185,5.4353,0;3.981,1.4699,0;5.7118,6.3489,0;2.3337,2.0052,0;7.5465,1.7165,0;3.2858,-.5036,0;3.0028,-2.2695,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;7.8136,4.8217,0;8.4237,3.4514,0;5.4401,3.7651,0;5.6457,.4349,0;6.1234,.865,0;5.6922,2.8938,0;5.0809,3.0924,0;4.2261,.4618,0;4.8374,.2632,0;4.2726,2.9207,0;3.7949,2.4906,0;6.3089,.882,0;6.9743,.812,0;4.0849,-1.9884,0;3.8769,-2.9665,0;4.47,-2.5814,0;5.6617,5.232,0;6.5753,5.6387,0;5.2145,6.4012,0;6.0057,6.7534,0;
Duplicates	DB06848_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06848_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06848_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06848_p0.sdf