CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00705 (781)

Formula C₂₂H₂₈N₆O₃S

MW 456.56

InChIKey WHBIGIKBNXZKFE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.33

logP 3.9468

PSA 118.81

MR 134.452

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.18956

PM7_Total_Energy_ev -5259.29732

PM7_Electronic_Energy_ev -46117.32548

PM7_Dipole_Debye 10.90676

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.263

PM7_LUMO_Energy_ev -0.786

PM7_COSMO_Area_square_ang 458.28

PM7_COSMO_Volue_cubic_ang 535.94

PM7_Electron_Affinity_ev 0.786

PM7_Ionization_Energy_ev 8.263

PM7_Energy_Gap_ev 7.477

PM7_Global_Hardness_ev 3.7385

PM7_Global_Softness_ev 0.2674869600106995

PM7_Chemical_Potential_ev -4.5245

PM7_Electronigativity_ev 4.5245

PM7_Back_Donation_Energy_ev -0.934625

PM7_Electrophilicity_ev 2.737876186973385

OPENEYE_Name ~{N}-[2-[4-[3-(isopropylamino)-2-pyridyl]piperazine-1-carbonyl]-1~{H}-indol-5-yl]methanesulfonamide

SMILES c1cc(c(nc1)N2CCN(CC2)C(=O)c3cc4cc(ccc4[nH]3)NS(=O)(=O)C)NC(C)C

Canonical_SMILES CC(Nc1cccnc1N1CCN(CC1)C(=O)c1cc2c([nH]1)ccc(c2)NS(=O)(=O)C)C

InChI 1/C22H28N6O3S/c1-15(2)24-19-5-4-8-23-21(19)27-9-11-28(12-10-27)22(29)20-14-16-13-17(26-32(3,30)31)6-7-18(16)25-20/h4-8,13-15,24-26H,9-12H2,1-3H3

InChI_3D 1S/C22H28N6O3S/c1-15(2)24-19-5-4-8-23-21(19)27-9-11-28(12-10-27)22(29)20-14-16-13-17(26-32(3,30)31)6-7-18(16)25-20/h4-8,13-15,24-26H,9-12H2,1-3H3

AuxInfo 1/0/N:19,20,21,1,3,4,2,7,15,16,17,18,5,6,22,8,10,9,11,12,13,14,23,27,24,28,25,26,29,30,31,32/E:(1,2)(9,10)(11,12)(30,31)/CRV:32.6/rA:60nCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s5s6;s2d8;s4d5;s3;d6;d11;s12;;;s15;s16;;;;s19s20;d7s13;s9s12;s13s15s16;s14s17s18;s11s22;s10;d14;;;s21s28d30d31;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s24;s27;s28;/rC:7.286,-4.7114,0;.868,1.5138,0;6.286,-4.7056,0;0,1.0058,0;.868,-.4978,0;2.6938,-.3125,0;7.7911,-3.8423,0;1.736,-.0012,0;1.736,1.0058,0;;5.786,-3.8395,0;3.2858,.5023,0;6.2911,-2.9705,0;4.2858,.5024,0;6.2934,-1.2398,0;4.7911,-2.1073,0;5.7908,-.3694,0;4.2885,-1.2369,0;3.0335,-5.5676,0;2.6694,-4.2011,0;-.8624,-2.5012,0;3.5347,-4.7023,0;7.2962,-2.9674,0;2.6938,1.3169,0;5.7911,-2.1045,0;4.7859,-.3636,0;4.036,-3.837,0;-.8653,-.5013,0;4.7857,1.3684,0;-1.8639,-1.5027,0;.1361,-1.4998,0;-.8639,-1.5013,0;7.5341,-5.1455,0;.868,2.0138,0;6.0348,-5.1379,0;-.4337,1.2545,0;.8677,-.9978,0;2.8483,-.788,0;8.2911,-3.8452,0;6.6758,-1.5619,0;6.6767,-.9187,0;4.3214,-2.2788,0;4.8788,-2.5995,0;6.261,-.1993,0;5.7058,.1233,0;3.9042,-.917,0;3.9061,-1.559,0;3.4661,-5.8182,0;2.6008,-5.317,0;2.7829,-6.0003,0;2.4188,-4.6337,0;2.9201,-3.7684,0;2.2368,-3.9504,0;-.3624,-2.5005,0;-1.3624,-2.502,0;-.8617,-3.0012,0;3.9674,-4.9529,0;2.8483,1.7924,0;3.7866,-3.4036,0;-1.2987,-.2519,0;

Duplicates DB00705

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00705.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00705.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00705.sdf

Formula	C₂₂H₂₈N₆O₃S
MW	456.56
InChIKey	WHBIGIKBNXZKFE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.33
logP	3.9468
PSA	118.81
MR	134.452
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.18956
PM7_Total_Energy_ev	-5259.29732
PM7_Electronic_Energy_ev	-46117.32548
PM7_Dipole_Debye	10.90676
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.263
PM7_LUMO_Energy_ev	-0.786
PM7_COSMO_Area_square_ang	458.28
PM7_COSMO_Volue_cubic_ang	535.94
PM7_Electron_Affinity_ev	0.786
PM7_Ionization_Energy_ev	8.263
PM7_Energy_Gap_ev	7.477
PM7_Global_Hardness_ev	3.7385
PM7_Global_Softness_ev	0.2674869600106995
PM7_Chemical_Potential_ev	-4.5245
PM7_Electronigativity_ev	4.5245
PM7_Back_Donation_Energy_ev	-0.934625
PM7_Electrophilicity_ev	2.737876186973385
OPENEYE_Name	~{N}-[2-[4-[3-(isopropylamino)-2-pyridyl]piperazine-1-carbonyl]-1~{H}-indol-5-yl]methanesulfonamide
SMILES	c1cc(c(nc1)N2CCN(CC2)C(=O)c3cc4cc(ccc4[nH]3)NS(=O)(=O)C)NC(C)C
Canonical_SMILES	CC(Nc1cccnc1N1CCN(CC1)C(=O)c1cc2c([nH]1)ccc(c2)NS(=O)(=O)C)C
InChI	1/C22H28N6O3S/c1-15(2)24-19-5-4-8-23-21(19)27-9-11-28(12-10-27)22(29)20-14-16-13-17(26-32(3,30)31)6-7-18(16)25-20/h4-8,13-15,24-26H,9-12H2,1-3H3
InChI_3D	1S/C22H28N6O3S/c1-15(2)24-19-5-4-8-23-21(19)27-9-11-28(12-10-27)22(29)20-14-16-13-17(26-32(3,30)31)6-7-18(16)25-20/h4-8,13-15,24-26H,9-12H2,1-3H3
AuxInfo	1/0/N:19,20,21,1,3,4,2,7,15,16,17,18,5,6,22,8,10,9,11,12,13,14,23,27,24,28,25,26,29,30,31,32/E:(1,2)(9,10)(11,12)(30,31)/CRV:32.6/rA:60nCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s5s6;s2d8;s4d5;s3;d6;d11;s12;;;s15;s16;;;;s19s20;d7s13;s9s12;s13s15s16;s14s17s18;s11s22;s10;d14;;;s21s28d30d31;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s24;s27;s28;/rC:7.286,-4.7114,0;.868,1.5138,0;6.286,-4.7056,0;0,1.0058,0;.868,-.4978,0;2.6938,-.3125,0;7.7911,-3.8423,0;1.736,-.0012,0;1.736,1.0058,0;;5.786,-3.8395,0;3.2858,.5023,0;6.2911,-2.9705,0;4.2858,.5024,0;6.2934,-1.2398,0;4.7911,-2.1073,0;5.7908,-.3694,0;4.2885,-1.2369,0;3.0335,-5.5676,0;2.6694,-4.2011,0;-.8624,-2.5012,0;3.5347,-4.7023,0;7.2962,-2.9674,0;2.6938,1.3169,0;5.7911,-2.1045,0;4.7859,-.3636,0;4.036,-3.837,0;-.8653,-.5013,0;4.7857,1.3684,0;-1.8639,-1.5027,0;.1361,-1.4998,0;-.8639,-1.5013,0;7.5341,-5.1455,0;.868,2.0138,0;6.0348,-5.1379,0;-.4337,1.2545,0;.8677,-.9978,0;2.8483,-.788,0;8.2911,-3.8452,0;6.6758,-1.5619,0;6.6767,-.9187,0;4.3214,-2.2788,0;4.8788,-2.5995,0;6.261,-.1993,0;5.7058,.1233,0;3.9042,-.917,0;3.9061,-1.559,0;3.4661,-5.8182,0;2.6008,-5.317,0;2.7829,-6.0003,0;2.4188,-4.6337,0;2.9201,-3.7684,0;2.2368,-3.9504,0;-.3624,-2.5005,0;-1.3624,-2.502,0;-.8617,-3.0012,0;3.9674,-4.9529,0;2.8483,1.7924,0;3.7866,-3.4036,0;-1.2987,-.2519,0;
Duplicates	DB00705
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00705.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00705.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00705.sdf