CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12505 (10267)

Formula C₁₇H₁₂N₄O₂S

MW 336.37

InChIKey LWGUASZLXHYWIV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.44

logP 4.17426

PSA 117.92

MR 89.8084

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 50.08526

PM7_Total_Energy_ev -3760.3388

PM7_Electronic_Energy_ev -28314.0035

PM7_Dipole_Debye 6.01852

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.929

PM7_LUMO_Energy_ev -1.373

PM7_COSMO_Area_square_ang 312.6

PM7_COSMO_Volue_cubic_ang 384.71

PM7_Electron_Affinity_ev 1.373

PM7_Ionization_Energy_ev 8.929

PM7_Energy_Gap_ev 7.556

PM7_Global_Hardness_ev 3.778

PM7_Global_Softness_ev 0.2646903123345686

PM7_Chemical_Potential_ev -5.151

PM7_Electronigativity_ev 5.151

PM7_Back_Donation_Energy_ev -0.9445

PM7_Electrophilicity_ev 3.5114876919004763

OPENEYE_Name 3-cyano-~{N}-(3-cyano-4-methyl-1~{H}-indol-7-yl)benzenesulfonamide

SMILES C(#N)c1cccc(c1)S(=O)(=O)Nc2ccc(c3c2[nH]cc3C#N)C

Canonical_SMILES N#Cc1cccc(c1)S(=O)(=O)Nc1ccc(c2c1[nH]cc2C#N)C

InChI 1/C17H12N4O2S/c1-11-5-6-15(17-16(11)13(9-19)10-20-17)21-24(22,23)14-4-2-3-12(7-14)8-18/h2-7,10,20-21H,1H3

InChI_3D 1S/C17H12N4O2S/c1-11-5-6-15(17-16(11)13(9-19)10-20-17)21-24(22,23)14-4-2-3-12(7-14)8-18/h2-7,10,20-21H,1H3

AuxInfo 1/0/N:17,3,4,7,5,6,8,1,2,9,13,10,11,16,15,12,14,18,19,20,21,22,23,24/E:(22,23)/CRV:24.6/rA:36nCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHH/rB:;;d3;;d5;s3;;;s1s4d8;s2d9;s11;s5d12;s12;s6d14;d7s8;s13;t1;t2;s9s14;s15;;;s16s21d22d23;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s20;s21;/rC:-3.4748,3.7702,0;3.0028,-1.2636,0;-1.7405,5.7715,0;-2.6051,5.269,0;;0,1.0058,0;-.87,5.2689,0;-1.7375,3.7664,0;3.2858,.5023,0;-2.608,4.269,0;2.6938,-.3125,0;1.736,-.0012,0;.868,-.4978,0;1.736,1.0058,0;.868,1.5138,0;-.8641,4.2638,0;.8675,-1.4978,0;-4.3415,3.2715,0;3.3117,-2.2146,0;2.6938,1.3169,0;.868,3.2638,0;.502,4.6298,0;-.498,2.8978,0;.002,3.7638,0;-1.7412,6.2715,0;-3.0381,5.519,0;-.4327,-.2506,0;-.4337,1.2545,0;-.4377,5.5202,0;-1.739,3.2664,0;3.7858,.5023,0;1.3675,-1.4981,0;.3675,-1.4975,0;.8672,-1.9978,0;2.8483,1.7924,0;1.301,3.5138,0;

Duplicates DB12505

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12505.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12505.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12505.sdf

Formula	C₁₇H₁₂N₄O₂S
MW	336.37
InChIKey	LWGUASZLXHYWIV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.44
logP	4.17426
PSA	117.92
MR	89.8084
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	50.08526
PM7_Total_Energy_ev	-3760.3388
PM7_Electronic_Energy_ev	-28314.0035
PM7_Dipole_Debye	6.01852
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.929
PM7_LUMO_Energy_ev	-1.373
PM7_COSMO_Area_square_ang	312.6
PM7_COSMO_Volue_cubic_ang	384.71
PM7_Electron_Affinity_ev	1.373
PM7_Ionization_Energy_ev	8.929
PM7_Energy_Gap_ev	7.556
PM7_Global_Hardness_ev	3.778
PM7_Global_Softness_ev	0.2646903123345686
PM7_Chemical_Potential_ev	-5.151
PM7_Electronigativity_ev	5.151
PM7_Back_Donation_Energy_ev	-0.9445
PM7_Electrophilicity_ev	3.5114876919004763
OPENEYE_Name	3-cyano-~{N}-(3-cyano-4-methyl-1~{H}-indol-7-yl)benzenesulfonamide
SMILES	C(#N)c1cccc(c1)S(=O)(=O)Nc2ccc(c3c2[nH]cc3C#N)C
Canonical_SMILES	N#Cc1cccc(c1)S(=O)(=O)Nc1ccc(c2c1[nH]cc2C#N)C
InChI	1/C17H12N4O2S/c1-11-5-6-15(17-16(11)13(9-19)10-20-17)21-24(22,23)14-4-2-3-12(7-14)8-18/h2-7,10,20-21H,1H3
InChI_3D	1S/C17H12N4O2S/c1-11-5-6-15(17-16(11)13(9-19)10-20-17)21-24(22,23)14-4-2-3-12(7-14)8-18/h2-7,10,20-21H,1H3
AuxInfo	1/0/N:17,3,4,7,5,6,8,1,2,9,13,10,11,16,15,12,14,18,19,20,21,22,23,24/E:(22,23)/CRV:24.6/rA:36nCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHH/rB:;;d3;;d5;s3;;;s1s4d8;s2d9;s11;s5d12;s12;s6d14;d7s8;s13;t1;t2;s9s14;s15;;;s16s21d22d23;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s20;s21;/rC:-3.4748,3.7702,0;3.0028,-1.2636,0;-1.7405,5.7715,0;-2.6051,5.269,0;;0,1.0058,0;-.87,5.2689,0;-1.7375,3.7664,0;3.2858,.5023,0;-2.608,4.269,0;2.6938,-.3125,0;1.736,-.0012,0;.868,-.4978,0;1.736,1.0058,0;.868,1.5138,0;-.8641,4.2638,0;.8675,-1.4978,0;-4.3415,3.2715,0;3.3117,-2.2146,0;2.6938,1.3169,0;.868,3.2638,0;.502,4.6298,0;-.498,2.8978,0;.002,3.7638,0;-1.7412,6.2715,0;-3.0381,5.519,0;-.4327,-.2506,0;-.4337,1.2545,0;-.4377,5.5202,0;-1.739,3.2664,0;3.7858,.5023,0;1.3675,-1.4981,0;.3675,-1.4975,0;.8672,-1.9978,0;2.8483,1.7924,0;1.301,3.5138,0;
Duplicates	DB12505
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12505.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12505.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12505.sdf