CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00246_p0 (195)

Formula C₂₁H₂₁ClN₄OS

MW 412.94

InChIKey MVWVFYHBGMAFLY-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 53

Rotat_Bonds 4

Unbranched_Chain 2

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 3.58

logP 3.9499

PSA 76.71

MR 125.477

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 48.89567

PM7_Total_Energy_ev -4345.78747

PM7_Electronic_Energy_ev -34690.92964

PM7_Dipole_Debye 3.30072

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.967

PM7_LUMO_Energy_ev -0.669

PM7_COSMO_Area_square_ang 409.69

PM7_COSMO_Volue_cubic_ang 469.35

PM7_Electron_Affinity_ev 0.669

PM7_Ionization_Energy_ev 7.967

PM7_Energy_Gap_ev 7.298

PM7_Global_Hardness_ev 3.649

PM7_Global_Softness_ev 0.2740476842970677

PM7_Chemical_Potential_ev -4.318

PM7_Electronigativity_ev 4.318

PM7_Back_Donation_Energy_ev -0.91225

PM7_Electrophilicity_ev 2.5548265278158397

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

SMILES c1ccc2c(c1)c(ns2)N3CCN(CC3)CCc4cc5c(cc4Cl)NC(=O)C5

Canonical_SMILES O=C1Nc2c(C1)cc(c(c2)Cl)CCN1CCN(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)/f/h23H

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)

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:49nCCCCCCCCCCCCCCCCCCCCCNNNNOSClHHHHHHHHHHHHHHHHHHHHH/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;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;3.8823,-6.7733,0;5.8493,-7.1944,0;1.736,-.0013,0;4.1861,-7.726,0;4.5508,-6.0287,0;5.1708,-7.9368,0;1.736,1.0058,0;5.5343,-6.2393,0;2.6938,-.3126,0;4.354,-9.3469,0;3.6812,-8.5974,0;3.9815,-1.4689,0;2.3316,-2.0049,0;4.292,-2.4248,0;2.6421,-2.9608,0;4.2418,-5.0777,0;3.9328,-4.1266,0;3.2858,.5022,0;5.2745,-8.9385,0;3.0028,-1.2637,0;3.6239,-3.1755,0;4.1447,-10.3247,0;2.6938,1.3168,0;6.2023,-5.4952,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;3.3934,-6.6683,0;6.3382,-7.2991,0;3.3461,-8.9685,0;3.2771,-8.3029,0;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;3.7663,-5.2321,0;4.7173,-4.9232,0;3.4573,-4.2811,0;4.4084,-3.9721,0;5.7071,-9.1892,0;

Duplicates DB00246_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00246_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00246_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00246_p0.sdf

Formula	C₂₁H₂₁ClN₄OS
MW	412.94
InChIKey	MVWVFYHBGMAFLY-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	53
Rotat_Bonds	4
Unbranched_Chain	2
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	3.58
logP	3.9499
PSA	76.71
MR	125.477
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	48.89567
PM7_Total_Energy_ev	-4345.78747
PM7_Electronic_Energy_ev	-34690.92964
PM7_Dipole_Debye	3.30072
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.967
PM7_LUMO_Energy_ev	-0.669
PM7_COSMO_Area_square_ang	409.69
PM7_COSMO_Volue_cubic_ang	469.35
PM7_Electron_Affinity_ev	0.669
PM7_Ionization_Energy_ev	7.967
PM7_Energy_Gap_ev	7.298
PM7_Global_Hardness_ev	3.649
PM7_Global_Softness_ev	0.2740476842970677
PM7_Chemical_Potential_ev	-4.318
PM7_Electronigativity_ev	4.318
PM7_Back_Donation_Energy_ev	-0.91225
PM7_Electrophilicity_ev	2.5548265278158397
OPENEYE_Name	5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-indolin-2-one
SMILES	c1ccc2c(c1)c(ns2)N3CCN(CC3)CCc4cc5c(cc4Cl)NC(=O)C5
Canonical_SMILES	O=C1Nc2c(C1)cc(c(c2)Cl)CCN1CCN(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)/f/h23H
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)
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:49nCCCCCCCCCCCCCCCCCCCCCNNNNOSClHHHHHHHHHHHHHHHHHHHHH/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;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;3.8823,-6.7733,0;5.8493,-7.1944,0;1.736,-.0013,0;4.1861,-7.726,0;4.5508,-6.0287,0;5.1708,-7.9368,0;1.736,1.0058,0;5.5343,-6.2393,0;2.6938,-.3126,0;4.354,-9.3469,0;3.6812,-8.5974,0;3.9815,-1.4689,0;2.3316,-2.0049,0;4.292,-2.4248,0;2.6421,-2.9608,0;4.2418,-5.0777,0;3.9328,-4.1266,0;3.2858,.5022,0;5.2745,-8.9385,0;3.0028,-1.2637,0;3.6239,-3.1755,0;4.1447,-10.3247,0;2.6938,1.3168,0;6.2023,-5.4952,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;3.3934,-6.6683,0;6.3382,-7.2991,0;3.3461,-8.9685,0;3.2771,-8.3029,0;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;3.7663,-5.2321,0;4.7173,-4.9232,0;3.4573,-4.2811,0;4.4084,-3.9721,0;5.7071,-9.1892,0;
Duplicates	DB00246_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00246_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00246_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00246_p0.sdf