CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01623_p7 (1857)

Formula C₂₃H₃₀N₃O₂S₂

MW 444.63

InChIKey GFBKORZTTCHDGY-DOGPJJOTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.57

logP 4.6415

PSA 78.74

MR 132.06

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 112.55883

PM7_Total_Energy_ev -4726.20885

PM7_Electronic_Energy_ev -45337.19061

PM7_Dipole_Debye 5.43936

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.853

PM7_LUMO_Energy_ev -3.464

PM7_COSMO_Area_square_ang 416.46

PM7_COSMO_Volue_cubic_ang 533.61

PM7_Electron_Affinity_ev 3.464

PM7_Ionization_Energy_ev 10.853

PM7_Energy_Gap_ev 7.389

PM7_Global_Hardness_ev 3.6945

PM7_Global_Softness_ev 0.2706726214643389

PM7_Chemical_Potential_ev -7.1585

PM7_Electronigativity_ev 7.1585

PM7_Back_Donation_Energy_ev -0.923625

PM7_Electrophilicity_ev 6.935190452023278

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

SMILES c1ccc2c(c1)C(=CCC[NH+]3CCN(CC3)C)c4cc(ccc4S2)S(=O)(=O)N(C)C

Canonical_SMILES CN1CC[NH+](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/p+1/fC23H30N3O2S2/h26H/q+1

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/p+1/b19-8-

AuxInfo 1/1/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)/F:m/E:m/CRV:30.6/rA:60nCCCCCCCCCCCCCCCCCCCCCCCNN+NOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;/rC:1.4089,4.9055,0;1.7536,5.8503,0;.4195,4.7258,0;1.1088,6.6152,0;-2.1539,7.8092,0;-3.1464,7.6375,0;-2.8442,5.9149,0;-.2217,5.5004,0;-1.8549,6.0939,0;.1217,6.4456,0;-1.5097,7.041,0;-3.4916,6.6903,0;-1.2084,5.321,0;-1.5486,4.3806,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-1.4976,0;-6.1034,7.1128,0;-5.805,5.4066,0;-.9043,3.6158,0;-.2601,2.851,0;.8674,-.4976,0;.8674,1.5126,0;-5.4617,6.3458,0;-4.3044,5.533,0;-4.6489,7.5031,0;-.5215,7.2113,0;-4.4766,6.518,0;1.7312,4.5232,0;2.246,5.9375,0;.2482,4.2561,0;1.2803,7.0849,0;-1.982,8.2787,0;-3.4671,8.0211,0;-3.0148,5.4449,0;-2.0408,4.2928,0;-.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;-5.7199,7.4336,0;-6.4868,6.7919,0;-6.4242,7.4962,0;-6.2746,5.5783,0;-5.3354,5.2349,0;-5.9767,4.937,0;-.5219,3.9379,0;-1.2867,3.2937,0;.1223,3.1731,0;-.6425,2.5289,0;1.1895,1.895,0;

Duplicates DB01623_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01623_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01623_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01623_p7.sdf

Formula	C₂₃H₃₀N₃O₂S₂
MW	444.63
InChIKey	GFBKORZTTCHDGY-DOGPJJOTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.57
logP	4.6415
PSA	78.74
MR	132.06
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	112.55883
PM7_Total_Energy_ev	-4726.20885
PM7_Electronic_Energy_ev	-45337.19061
PM7_Dipole_Debye	5.43936
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.853
PM7_LUMO_Energy_ev	-3.464
PM7_COSMO_Area_square_ang	416.46
PM7_COSMO_Volue_cubic_ang	533.61
PM7_Electron_Affinity_ev	3.464
PM7_Ionization_Energy_ev	10.853
PM7_Energy_Gap_ev	7.389
PM7_Global_Hardness_ev	3.6945
PM7_Global_Softness_ev	0.2706726214643389
PM7_Chemical_Potential_ev	-7.1585
PM7_Electronigativity_ev	7.1585
PM7_Back_Donation_Energy_ev	-0.923625
PM7_Electrophilicity_ev	6.935190452023278
OPENEYE_Name	(9~{Z})-~{N},~{N}-dimethyl-9-[3-(4-methylpiperazin-1-ium-1-yl)propylidene]thioxanthene-2-sulfonamide
SMILES	c1ccc2c(c1)C(=CCC[NH+]3CCN(CC3)C)c4cc(ccc4S2)S(=O)(=O)N(C)C
Canonical_SMILES	CN1CC[NH+](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/p+1/fC23H30N3O2S2/h26H/q+1
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/p+1/b19-8-
AuxInfo	1/1/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)/F:m/E:m/CRV:30.6/rA:60nCCCCCCCCCCCCCCCCCCCCCCCNN+NOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;/rC:1.4089,4.9055,0;1.7536,5.8503,0;.4195,4.7258,0;1.1088,6.6152,0;-2.1539,7.8092,0;-3.1464,7.6375,0;-2.8442,5.9149,0;-.2217,5.5004,0;-1.8549,6.0939,0;.1217,6.4456,0;-1.5097,7.041,0;-3.4916,6.6903,0;-1.2084,5.321,0;-1.5486,4.3806,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-1.4976,0;-6.1034,7.1128,0;-5.805,5.4066,0;-.9043,3.6158,0;-.2601,2.851,0;.8674,-.4976,0;.8674,1.5126,0;-5.4617,6.3458,0;-4.3044,5.533,0;-4.6489,7.5031,0;-.5215,7.2113,0;-4.4766,6.518,0;1.7312,4.5232,0;2.246,5.9375,0;.2482,4.2561,0;1.2803,7.0849,0;-1.982,8.2787,0;-3.4671,8.0211,0;-3.0148,5.4449,0;-2.0408,4.2928,0;-.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;-5.7199,7.4336,0;-6.4868,6.7919,0;-6.4242,7.4962,0;-6.2746,5.5783,0;-5.3354,5.2349,0;-5.9767,4.937,0;-.5219,3.9379,0;-1.2867,3.2937,0;.1223,3.1731,0;-.6425,2.5289,0;1.1895,1.895,0;
Duplicates	DB01623_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01623_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01623_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01623_p7.sdf