CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00246_p7 (196)

Formula C₂₁H₂₂ClN₄OS

MW 413.94

InChIKey MVWVFYHBGMAFLY-QWHSTIBUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 54

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.58

logP 4.1641

PSA 77.91

MR 126.439

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 187.83541

PM7_Total_Energy_ev -4353.07769

PM7_Electronic_Energy_ev -35086.27271

PM7_Dipole_Debye 3.23592

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.669

PM7_LUMO_Energy_ev -3.81

PM7_COSMO_Area_square_ang 410.84

PM7_COSMO_Volue_cubic_ang 474.3

PM7_Electron_Affinity_ev 3.81

PM7_Ionization_Energy_ev 10.669

PM7_Energy_Gap_ev 6.859

PM7_Global_Hardness_ev 3.4295

PM7_Global_Softness_ev 0.291587694999271

PM7_Chemical_Potential_ev -7.2395

PM7_Electronigativity_ev 7.2395

PM7_Back_Donation_Energy_ev -0.857375

PM7_Electrophilicity_ev 7.6411080696894595

OPENEYE_Name 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-ium-1-yl]ethyl]-6-chloro-indolin-2-one

SMILES c1ccc2c(c1)c(ns2)N3CC[NH+](CC3)CCc4cc5c(cc4Cl)NC(=O)C5

Canonical_SMILES O=C1Nc2c(C1)cc(c(c2)Cl)CC[NH+]1CCN(CC1)c1nsc2c1cccc2

InChI 1/C21H21ClN4OS/c22-17-13-18-15(12-20(27)23-18)11-14(17)5-6-25-7-9-26(10-8-25)21-16-3-1-2-4-19(16)28-24-21/h1-4,11,13H,5-10,12H2,(H,23,27)/p+1/fC21H22ClN4OS/h23,25H/q+1

InChI_3D 1S/C21H21ClN4OS/c22-17-13-18-15(12-20(27)23-18)11-14(17)5-6-25-7-9-26(10-8-25)21-16-3-1-2-4-19(16)28-24-21/h1-4,11,13H,5-10,12H2,(H,23,27)/p+1

AuxInfo 1/1/N:1,2,3,4,20,21,18,19,16,17,5,15,6,9,8,7,12,10,11,14,13,28,23,22,25,24,26,27/E:(7,8)(9,10)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCNNNN+OSClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5;s5;d6s8;d4s7;s6d9;s7;;s8s14;;;s16;s17;s9;s20;d13;s10s14;s13s16s17;s18s19s21;d14;s11s22;s12;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s23;s25;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;6.7762,-6.1569,0;8.5519,-5.2117,0;1.736,-.0013,0;7.6224,-6.6897,0;6.8078,-5.1567,0;8.5113,-6.2166,0;1.736,1.0058,0;7.6956,-4.6842,0;2.6938,-.3126,0;8.795,-7.8213,0;7.7976,-7.6815,0;3.9815,-1.4689,0;2.3316,-2.0049,0;4.292,-2.4248,0;2.6421,-2.9608,0;5.9587,-4.6284,0;5.1097,-4.1001,0;3.2858,.5022,0;9.2359,-6.9159,0;3.0028,-1.2637,0;3.6239,-3.1755,0;9.2649,-8.704,0;2.6938,1.3168,0;7.7271,-3.6847,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;6.3347,-6.3916,0;8.9933,-4.9768,0;7.7803,-8.1812,0;7.2988,-7.7166,0;3.998,-.9692,0;4.4765,-1.3989,0;1.8899,-2.2392,0;2.0245,-1.6103,0;4.7331,-2.1893,0;4.6013,-2.8177,0;2.6227,-3.4605,0;2.1468,-3.0295,0;5.6946,-5.0529,0;6.2229,-4.2039,0;4.8455,-4.5246,0;5.3738,-3.6756,0;9.7283,-6.8289,0;3.4356,-3.6387,0;

Duplicates DB00246_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00246_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00246_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00246_p7.sdf

Formula	C₂₁H₂₂ClN₄OS
MW	413.94
InChIKey	MVWVFYHBGMAFLY-QWHSTIBUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	54
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.58
logP	4.1641
PSA	77.91
MR	126.439
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	187.83541
PM7_Total_Energy_ev	-4353.07769
PM7_Electronic_Energy_ev	-35086.27271
PM7_Dipole_Debye	3.23592
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.669
PM7_LUMO_Energy_ev	-3.81
PM7_COSMO_Area_square_ang	410.84
PM7_COSMO_Volue_cubic_ang	474.3
PM7_Electron_Affinity_ev	3.81
PM7_Ionization_Energy_ev	10.669
PM7_Energy_Gap_ev	6.859
PM7_Global_Hardness_ev	3.4295
PM7_Global_Softness_ev	0.291587694999271
PM7_Chemical_Potential_ev	-7.2395
PM7_Electronigativity_ev	7.2395
PM7_Back_Donation_Energy_ev	-0.857375
PM7_Electrophilicity_ev	7.6411080696894595
OPENEYE_Name	5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-ium-1-yl]ethyl]-6-chloro-indolin-2-one
SMILES	c1ccc2c(c1)c(ns2)N3CC[NH+](CC3)CCc4cc5c(cc4Cl)NC(=O)C5
Canonical_SMILES	O=C1Nc2c(C1)cc(c(c2)Cl)CC[NH+]1CCN(CC1)c1nsc2c1cccc2
InChI	1/C21H21ClN4OS/c22-17-13-18-15(12-20(27)23-18)11-14(17)5-6-25-7-9-26(10-8-25)21-16-3-1-2-4-19(16)28-24-21/h1-4,11,13H,5-10,12H2,(H,23,27)/p+1/fC21H22ClN4OS/h23,25H/q+1
InChI_3D	1S/C21H21ClN4OS/c22-17-13-18-15(12-20(27)23-18)11-14(17)5-6-25-7-9-26(10-8-25)21-16-3-1-2-4-19(16)28-24-21/h1-4,11,13H,5-10,12H2,(H,23,27)/p+1
AuxInfo	1/1/N:1,2,3,4,20,21,18,19,16,17,5,15,6,9,8,7,12,10,11,14,13,28,23,22,25,24,26,27/E:(7,8)(9,10)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCNNNN+OSClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5;s5;d6s8;d4s7;s6d9;s7;;s8s14;;;s16;s17;s9;s20;d13;s10s14;s13s16s17;s18s19s21;d14;s11s22;s12;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s23;s25;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;6.7762,-6.1569,0;8.5519,-5.2117,0;1.736,-.0013,0;7.6224,-6.6897,0;6.8078,-5.1567,0;8.5113,-6.2166,0;1.736,1.0058,0;7.6956,-4.6842,0;2.6938,-.3126,0;8.795,-7.8213,0;7.7976,-7.6815,0;3.9815,-1.4689,0;2.3316,-2.0049,0;4.292,-2.4248,0;2.6421,-2.9608,0;5.9587,-4.6284,0;5.1097,-4.1001,0;3.2858,.5022,0;9.2359,-6.9159,0;3.0028,-1.2637,0;3.6239,-3.1755,0;9.2649,-8.704,0;2.6938,1.3168,0;7.7271,-3.6847,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;6.3347,-6.3916,0;8.9933,-4.9768,0;7.7803,-8.1812,0;7.2988,-7.7166,0;3.998,-.9692,0;4.4765,-1.3989,0;1.8899,-2.2392,0;2.0245,-1.6103,0;4.7331,-2.1893,0;4.6013,-2.8177,0;2.6227,-3.4605,0;2.1468,-3.0295,0;5.6946,-5.0529,0;6.2229,-4.2039,0;4.8455,-4.5246,0;5.3738,-3.6756,0;9.7283,-6.8289,0;3.4356,-3.6387,0;
Duplicates	DB00246_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00246_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00246_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00246_p7.sdf