CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01623_p0 (1856)

Formula C₂₃H₂₉N₃O₂S₂

MW 443.62

InChIKey GFBKORZTTCHDGY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.57

logP 4.4273

PSA 77.54

MR 131.097

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -5.89754

PM7_Total_Energy_ev -4718.27815

PM7_Electronic_Energy_ev -43036.53745

PM7_Dipole_Debye 6.20002

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.512

PM7_LUMO_Energy_ev -0.801

PM7_COSMO_Area_square_ang 434.92

PM7_COSMO_Volue_cubic_ang 538.74

PM7_Electron_Affinity_ev 0.801

PM7_Ionization_Energy_ev 8.512

PM7_Energy_Gap_ev 7.711

PM7_Global_Hardness_ev 3.8555

PM7_Global_Softness_ev 0.25936973155232784

PM7_Chemical_Potential_ev -4.6565

PM7_Electronigativity_ev 4.6565

PM7_Back_Donation_Energy_ev -0.963875

PM7_Electrophilicity_ev 2.8119559395668525

OPENEYE_Name (9~{Z})-~{N},~{N}-dimethyl-9-[3-(4-methylpiperazin-1-yl)propylidene]thioxanthene-2-sulfonamide

SMILES c1ccc2c(c1)C(=CCCN3CCN(CC3)C)c4cc(ccc4S2)S(=O)(=O)N(C)C

Canonical_SMILES CN1CCN(CC1)CC/C=C1/c2ccccc2Sc2c1cc(cc2)S(=O)(=O)N(C)C

InChI 1/C23H29N3O2S2/c1-24(2)30(27,28)18-10-11-23-21(17-18)19(20-7-4-5-9-22(20)29-23)8-6-12-26-15-13-25(3)14-16-26/h4-5,7-11,17H,6,12-16H2,1-3H3

InChI_3D 1S/C23H29N3O2S2/c1-24(2)30(27,28)18-10-11-23-21(17-18)19(20-7-4-5-9-22(20)29-23)8-6-12-26-15-13-25(3)14-16-26/h4-5,7-11,17H,6,12-16H2,1-3H3/b19-8-

AuxInfo 1/0/N:20,21,19,1,2,22,3,14,4,6,5,23,15,16,17,18,7,12,13,8,9,10,11,26,24,25,27,28,29,30/E:(1,2)(13,14)(15,16)(27,28)/CRV:30.6/rA:59nCCCCCCCCCCCCCCCCCCCCCCCNNNOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s7;d4s8;s5d9;s6d7;s8s9;w13;;;s15;s16;;;;s14;s22;s15s16s19;s17s18s23;s20s21;;;s10s11;s12s26d27d28;s1;s2;s3;s4;s5;s6;s7;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;/rC:3.4675,3.0086,0;4.3398,3.5091,0;2.595,3.5086,0;4.3395,4.5096,0;2.6134,7.5248,0;1.7436,8.0329,0;.865,6.5207,0;2.6036,4.5142,0;1.7369,6.0203,0;3.4753,5.0158,0;2.6111,6.5223,0;.8694,7.5308,0;1.7334,5.0126,0;.8674,4.5126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-1.4976,0;-.8559,9.5366,0;-1.7269,8.0395,0;.8674,3.5126,0;.8674,2.5126,0;.8674,-.4976,0;.8674,1.5126,0;-.8592,8.5366,0;.508,8.8981,0;-.4978,7.1694,0;3.4766,6.0158,0;.0051,8.0337,0;3.4676,2.5086,0;4.7725,3.2586,0;2.1613,3.2598,0;4.7732,4.7583,0;3.0473,7.7732,0;1.7455,8.5329,0;.4317,6.2711,0;.4344,4.7626,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;1.3674,-1.4976,0;.8674,-1.9976,0;.3674,-1.4976,0;-.3559,9.535,0;-1.3559,9.5383,0;-.8542,10.0366,0;-1.9755,8.4734,0;-1.4784,7.6057,0;-2.1608,7.791,0;1.3674,3.5126,0;.3674,3.5126,0;1.3674,2.5126,0;.3674,2.5126,0;

Duplicates DB01623_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01623_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01623_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01623_p0.sdf

Formula	C₂₃H₂₉N₃O₂S₂
MW	443.62
InChIKey	GFBKORZTTCHDGY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.57
logP	4.4273
PSA	77.54
MR	131.097
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-5.89754
PM7_Total_Energy_ev	-4718.27815
PM7_Electronic_Energy_ev	-43036.53745
PM7_Dipole_Debye	6.20002
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.512
PM7_LUMO_Energy_ev	-0.801
PM7_COSMO_Area_square_ang	434.92
PM7_COSMO_Volue_cubic_ang	538.74
PM7_Electron_Affinity_ev	0.801
PM7_Ionization_Energy_ev	8.512
PM7_Energy_Gap_ev	7.711
PM7_Global_Hardness_ev	3.8555
PM7_Global_Softness_ev	0.25936973155232784
PM7_Chemical_Potential_ev	-4.6565
PM7_Electronigativity_ev	4.6565
PM7_Back_Donation_Energy_ev	-0.963875
PM7_Electrophilicity_ev	2.8119559395668525
OPENEYE_Name	(9~{Z})-~{N},~{N}-dimethyl-9-[3-(4-methylpiperazin-1-yl)propylidene]thioxanthene-2-sulfonamide
SMILES	c1ccc2c(c1)C(=CCCN3CCN(CC3)C)c4cc(ccc4S2)S(=O)(=O)N(C)C
Canonical_SMILES	CN1CCN(CC1)CC/C=C1/c2ccccc2Sc2c1cc(cc2)S(=O)(=O)N(C)C
InChI	1/C23H29N3O2S2/c1-24(2)30(27,28)18-10-11-23-21(17-18)19(20-7-4-5-9-22(20)29-23)8-6-12-26-15-13-25(3)14-16-26/h4-5,7-11,17H,6,12-16H2,1-3H3
InChI_3D	1S/C23H29N3O2S2/c1-24(2)30(27,28)18-10-11-23-21(17-18)19(20-7-4-5-9-22(20)29-23)8-6-12-26-15-13-25(3)14-16-26/h4-5,7-11,17H,6,12-16H2,1-3H3/b19-8-
AuxInfo	1/0/N:20,21,19,1,2,22,3,14,4,6,5,23,15,16,17,18,7,12,13,8,9,10,11,26,24,25,27,28,29,30/E:(1,2)(13,14)(15,16)(27,28)/CRV:30.6/rA:59nCCCCCCCCCCCCCCCCCCCCCCCNNNOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s7;d4s8;s5d9;s6d7;s8s9;w13;;;s15;s16;;;;s14;s22;s15s16s19;s17s18s23;s20s21;;;s10s11;s12s26d27d28;s1;s2;s3;s4;s5;s6;s7;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;/rC:3.4675,3.0086,0;4.3398,3.5091,0;2.595,3.5086,0;4.3395,4.5096,0;2.6134,7.5248,0;1.7436,8.0329,0;.865,6.5207,0;2.6036,4.5142,0;1.7369,6.0203,0;3.4753,5.0158,0;2.6111,6.5223,0;.8694,7.5308,0;1.7334,5.0126,0;.8674,4.5126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-1.4976,0;-.8559,9.5366,0;-1.7269,8.0395,0;.8674,3.5126,0;.8674,2.5126,0;.8674,-.4976,0;.8674,1.5126,0;-.8592,8.5366,0;.508,8.8981,0;-.4978,7.1694,0;3.4766,6.0158,0;.0051,8.0337,0;3.4676,2.5086,0;4.7725,3.2586,0;2.1613,3.2598,0;4.7732,4.7583,0;3.0473,7.7732,0;1.7455,8.5329,0;.4317,6.2711,0;.4344,4.7626,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;1.3674,-1.4976,0;.8674,-1.9976,0;.3674,-1.4976,0;-.3559,9.535,0;-1.3559,9.5383,0;-.8542,10.0366,0;-1.9755,8.4734,0;-1.4784,7.6057,0;-2.1608,7.791,0;1.3674,3.5126,0;.3674,3.5126,0;1.3674,2.5126,0;.3674,2.5126,0;
Duplicates	DB01623_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01623_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01623_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01623_p0.sdf