CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03449_p0 (3730)

Formula C₂₀H₂₀ClN₃S

MW 369.91

InChIKey ZZVGLDBDDYESAB-MRSUPTMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.05

logP 5.862

PSA 78.65

MR 107.601

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 88.09515

PM7_Total_Energy_ev -3727.67594

PM7_Electronic_Energy_ev -27192.38691

PM7_Dipole_Debye 6.03536

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.918

PM7_LUMO_Energy_ev -0.95

PM7_COSMO_Area_square_ang 404.24

PM7_COSMO_Volue_cubic_ang 441.84

PM7_Electron_Affinity_ev 0.95

PM7_Ionization_Energy_ev 8.918

PM7_Energy_Gap_ev 7.968

PM7_Global_Hardness_ev 3.984

PM7_Global_Softness_ev 0.25100401606425704

PM7_Chemical_Potential_ev -4.934

PM7_Electronigativity_ev 4.934

PM7_Back_Donation_Energy_ev -0.996

PM7_Electrophilicity_ev 3.055265562248996

OPENEYE_Name ~{N}'-[4-[2-[(3-chlorophenyl)methylamino]ethyl]phenyl]thiophene-2-carboxamidine

SMILES c1cc(cc(c1)Cl)CNCCc2ccc(cc2)N=C(c3cccs3)N

Canonical_SMILES Clc1cccc(c1)CNCCc1ccc(cc1)/N=C(/c1cccs1)N

InChI 1/C20H20ClN3S/c21-17-4-1-3-16(13-17)14-23-11-10-15-6-8-18(9-7-15)24-20(22)19-5-2-12-25-19/h1-9,12-13,23H,10-11,14H2,(H2,22,24)/f/h22H2

InChI_3D 1S/C20H20ClN3S/c21-17-4-1-3-16(13-17)14-23-11-10-15-6-8-18(9-7-15)24-20(22)19-5-2-12-25-19/h1-9,12-13,23H,10-11,14H2,(H2,22,24)

AuxInfo 1/1/N:1,2,3,8,9,4,5,6,7,18,20,11,10,19,12,13,15,14,16,17,25,22,23,21,24/E:(6,7)(8,9)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCNNNSClHHHHHHHHHHHHHHHHHHHH/rB:;d1;;;d4;s5;s1;s2;;d2;s4d5;s3d10;s6d7;d8s10;d9;s16;s12;s13;s18;s14w17;s17;s19s20;s11s16;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s19;s19;s20;s20;s22;s22;s23;/rC:12.8016,2.8472,0;;12.0565,3.5141,0;6.5592,2.6466,0;6.0254,4.2975,0;5.6028,2.3373,0;5.0689,3.9882,0;12.5927,1.8639,0;1.0015,0,0;10.8956,2.2246,0;-.3065,.9518,0;6.7657,3.6251,0;11.1045,3.2078,0;4.8528,3.0065,0;11.6386,1.5476,0;1.3133,.9518,0;2.9784,1.4902,0;7.7172,3.9328,0;10.3623,3.878,0;8.6686,4.2405,0;3.1877,2.4681,0;3.7206,.8201,0;9.6201,4.5482,0;.5008,1.5426,0;11.4308,.5695,0;13.2769,3.0024,0;-.2944,-.4041,0;12.1604,4.0032,0;6.9308,2.3121,0;6.1307,4.7862,0;5.4996,1.8481,0;4.6988,4.3244,0;12.9653,1.5305,0;1.2949,-.4049,0;10.4196,2.0714,0;-.7821,1.1061,0;7.5633,4.4085,0;7.871,3.4571,0;10.0273,3.5069,0;10.6974,4.2491,0;8.5148,4.7162,0;8.8225,3.7647,0;3.616,.3311,0;4.1964,.9739,0;9.7248,5.0371,0;

Duplicates DB03449_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03449_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03449_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03449_p0.sdf

Formula	C₂₀H₂₀ClN₃S
MW	369.91
InChIKey	ZZVGLDBDDYESAB-MRSUPTMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.05
logP	5.862
PSA	78.65
MR	107.601
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	88.09515
PM7_Total_Energy_ev	-3727.67594
PM7_Electronic_Energy_ev	-27192.38691
PM7_Dipole_Debye	6.03536
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.918
PM7_LUMO_Energy_ev	-0.95
PM7_COSMO_Area_square_ang	404.24
PM7_COSMO_Volue_cubic_ang	441.84
PM7_Electron_Affinity_ev	0.95
PM7_Ionization_Energy_ev	8.918
PM7_Energy_Gap_ev	7.968
PM7_Global_Hardness_ev	3.984
PM7_Global_Softness_ev	0.25100401606425704
PM7_Chemical_Potential_ev	-4.934
PM7_Electronigativity_ev	4.934
PM7_Back_Donation_Energy_ev	-0.996
PM7_Electrophilicity_ev	3.055265562248996
OPENEYE_Name	~{N}'-[4-[2-[(3-chlorophenyl)methylamino]ethyl]phenyl]thiophene-2-carboxamidine
SMILES	c1cc(cc(c1)Cl)CNCCc2ccc(cc2)N=C(c3cccs3)N
Canonical_SMILES	Clc1cccc(c1)CNCCc1ccc(cc1)/N=C(/c1cccs1)N
InChI	1/C20H20ClN3S/c21-17-4-1-3-16(13-17)14-23-11-10-15-6-8-18(9-7-15)24-20(22)19-5-2-12-25-19/h1-9,12-13,23H,10-11,14H2,(H2,22,24)/f/h22H2
InChI_3D	1S/C20H20ClN3S/c21-17-4-1-3-16(13-17)14-23-11-10-15-6-8-18(9-7-15)24-20(22)19-5-2-12-25-19/h1-9,12-13,23H,10-11,14H2,(H2,22,24)
AuxInfo	1/1/N:1,2,3,8,9,4,5,6,7,18,20,11,10,19,12,13,15,14,16,17,25,22,23,21,24/E:(6,7)(8,9)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCNNNSClHHHHHHHHHHHHHHHHHHHH/rB:;d1;;;d4;s5;s1;s2;;d2;s4d5;s3d10;s6d7;d8s10;d9;s16;s12;s13;s18;s14w17;s17;s19s20;s11s16;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s19;s19;s20;s20;s22;s22;s23;/rC:12.8016,2.8472,0;;12.0565,3.5141,0;6.5592,2.6466,0;6.0254,4.2975,0;5.6028,2.3373,0;5.0689,3.9882,0;12.5927,1.8639,0;1.0015,0,0;10.8956,2.2246,0;-.3065,.9518,0;6.7657,3.6251,0;11.1045,3.2078,0;4.8528,3.0065,0;11.6386,1.5476,0;1.3133,.9518,0;2.9784,1.4902,0;7.7172,3.9328,0;10.3623,3.878,0;8.6686,4.2405,0;3.1877,2.4681,0;3.7206,.8201,0;9.6201,4.5482,0;.5008,1.5426,0;11.4308,.5695,0;13.2769,3.0024,0;-.2944,-.4041,0;12.1604,4.0032,0;6.9308,2.3121,0;6.1307,4.7862,0;5.4996,1.8481,0;4.6988,4.3244,0;12.9653,1.5305,0;1.2949,-.4049,0;10.4196,2.0714,0;-.7821,1.1061,0;7.5633,4.4085,0;7.871,3.4571,0;10.0273,3.5069,0;10.6974,4.2491,0;8.5148,4.7162,0;8.8225,3.7647,0;3.616,.3311,0;4.1964,.9739,0;9.7248,5.0371,0;
Duplicates	DB03449_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03449_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03449_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03449_p0.sdf