CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06626 (5966)

Formula C₂₂H₁₈N₄OS

MW 386.47

InChIKey RITAVMQDGBJQJZ-DXAUXPAJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.25

logP 5.03

PSA 95.97

MR 112.82

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 100.86885

PM7_Total_Energy_ev -4160.07044

PM7_Electronic_Energy_ev -33432.70041

PM7_Dipole_Debye 4.49623

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.546

PM7_LUMO_Energy_ev -1.022

PM7_COSMO_Area_square_ang 387.78

PM7_COSMO_Volue_cubic_ang 460.74

PM7_Electron_Affinity_ev 1.022

PM7_Ionization_Energy_ev 8.546

PM7_Energy_Gap_ev 7.524

PM7_Global_Hardness_ev 3.762

PM7_Global_Softness_ev 0.2658160552897395

PM7_Chemical_Potential_ev -4.784

PM7_Electronigativity_ev 4.784

PM7_Back_Donation_Energy_ev -0.9405

PM7_Electrophilicity_ev 3.041820308346624

OPENEYE_Name ~{N}-methyl-2-[[3-[(~{E})-2-(2-pyridyl)vinyl]-1~{H}-indazol-6-yl]sulfanyl]benzamide

SMILES c1ccc(c(c1)C(=O)NC)Sc2ccc3c(c2)[nH]nc3C=Cc4ccccn4

Canonical_SMILES CNC(=O)c1ccccc1Sc1ccc2c(c1)[nH]nc2/C=C/c1ccccn1

InChI 1/C22H18N4OS/c1-23-22(27)18-7-2-3-8-21(18)28-16-10-11-17-19(25-26-20(17)14-16)12-9-15-6-4-5-13-24-15/h2-14H,1H3,(H,23,27)(H,25,26)/f/h23,26H

InChI_3D 1S/C22H18N4OS/c1-23-22(27)18-7-2-3-8-21(18)28-16-10-11-17-19(25-26-20(17)14-16)12-9-15-6-4-5-13-24-15/h2-14H,1H3,(H,23,27)(H,25,26)/b12-9+

AuxInfo 1/1/N:22,1,2,3,4,9,6,7,19,8,5,20,11,10,17,15,12,13,18,14,16,21,26,23,24,25,27,28/F:m/rA:46nCCCCCCCCCCCCCCCCCCCCCCNNNNOSHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s2;d5;s3;;s4;s5;d6;s10d12;s8d10;d7s13;d9;s12;s17;s18w19;s13;;d11s17;d18;s14s24;s21s22;d21;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s20;s22;s22;s22;s25;s26;/rC:-4.1208,.3636,0;-3.2547,-.1364,0;5.5827,-3.5799,0;4.9179,-4.327,0;.868,-.4979,0;-4.1266,1.3636,0;-2.3857,.3687,0;;5.2737,-2.6288,0;.868,1.5137,0;3.9341,-4.1208,0;1.736,-.0013,0;-3.2575,1.8687,0;1.736,1.0058,0;0,1.0058,0;-2.3827,1.3739,0;4.2899,-2.4227,0;2.6938,-.3126,0;3.9809,-1.4716,0;3.0028,-1.2637,0;-3.2634,2.8687,0;-4.1382,4.3636,0;3.6151,-3.1677,0;3.2858,.5022,0;2.6938,1.3168,0;-4.1323,3.3636,0;-2.4003,3.3738,0;-1.5181,1.8764,0;-4.5531,.1123,0;-3.254,-.6364,0;6.0721,-3.6825,0;5.0745,-4.8018,0;.8677,-.9979,0;-4.5607,1.6117,0;-1.9527,.1187,0;-.4327,-.2506,0;5.6077,-2.2568,0;.868,2.0137,0;3.6017,-4.4944,0;4.3155,-1.1001,0;2.6682,-1.6352,0;-4.6382,4.3607,0;-3.6382,4.3666,0;-4.1411,4.8636,0;2.8483,1.7923,0;-4.5639,3.1111,0;

Duplicates DB06626

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06626.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06626.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06626.sdf

Formula	C₂₂H₁₈N₄OS
MW	386.47
InChIKey	RITAVMQDGBJQJZ-DXAUXPAJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.25
logP	5.03
PSA	95.97
MR	112.82
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	100.86885
PM7_Total_Energy_ev	-4160.07044
PM7_Electronic_Energy_ev	-33432.70041
PM7_Dipole_Debye	4.49623
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.546
PM7_LUMO_Energy_ev	-1.022
PM7_COSMO_Area_square_ang	387.78
PM7_COSMO_Volue_cubic_ang	460.74
PM7_Electron_Affinity_ev	1.022
PM7_Ionization_Energy_ev	8.546
PM7_Energy_Gap_ev	7.524
PM7_Global_Hardness_ev	3.762
PM7_Global_Softness_ev	0.2658160552897395
PM7_Chemical_Potential_ev	-4.784
PM7_Electronigativity_ev	4.784
PM7_Back_Donation_Energy_ev	-0.9405
PM7_Electrophilicity_ev	3.041820308346624
OPENEYE_Name	~{N}-methyl-2-[[3-[(~{E})-2-(2-pyridyl)vinyl]-1~{H}-indazol-6-yl]sulfanyl]benzamide
SMILES	c1ccc(c(c1)C(=O)NC)Sc2ccc3c(c2)[nH]nc3C=Cc4ccccn4
Canonical_SMILES	CNC(=O)c1ccccc1Sc1ccc2c(c1)[nH]nc2/C=C/c1ccccn1
InChI	1/C22H18N4OS/c1-23-22(27)18-7-2-3-8-21(18)28-16-10-11-17-19(25-26-20(17)14-16)12-9-15-6-4-5-13-24-15/h2-14H,1H3,(H,23,27)(H,25,26)/f/h23,26H
InChI_3D	1S/C22H18N4OS/c1-23-22(27)18-7-2-3-8-21(18)28-16-10-11-17-19(25-26-20(17)14-16)12-9-15-6-4-5-13-24-15/h2-14H,1H3,(H,23,27)(H,25,26)/b12-9+
AuxInfo	1/1/N:22,1,2,3,4,9,6,7,19,8,5,20,11,10,17,15,12,13,18,14,16,21,26,23,24,25,27,28/F:m/rA:46nCCCCCCCCCCCCCCCCCCCCCCNNNNOSHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s2;d5;s3;;s4;s5;d6;s10d12;s8d10;d7s13;d9;s12;s17;s18w19;s13;;d11s17;d18;s14s24;s21s22;d21;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s20;s22;s22;s22;s25;s26;/rC:-4.1208,.3636,0;-3.2547,-.1364,0;5.5827,-3.5799,0;4.9179,-4.327,0;.868,-.4979,0;-4.1266,1.3636,0;-2.3857,.3687,0;;5.2737,-2.6288,0;.868,1.5137,0;3.9341,-4.1208,0;1.736,-.0013,0;-3.2575,1.8687,0;1.736,1.0058,0;0,1.0058,0;-2.3827,1.3739,0;4.2899,-2.4227,0;2.6938,-.3126,0;3.9809,-1.4716,0;3.0028,-1.2637,0;-3.2634,2.8687,0;-4.1382,4.3636,0;3.6151,-3.1677,0;3.2858,.5022,0;2.6938,1.3168,0;-4.1323,3.3636,0;-2.4003,3.3738,0;-1.5181,1.8764,0;-4.5531,.1123,0;-3.254,-.6364,0;6.0721,-3.6825,0;5.0745,-4.8018,0;.8677,-.9979,0;-4.5607,1.6117,0;-1.9527,.1187,0;-.4327,-.2506,0;5.6077,-2.2568,0;.868,2.0137,0;3.6017,-4.4944,0;4.3155,-1.1001,0;2.6682,-1.6352,0;-4.6382,4.3607,0;-3.6382,4.3666,0;-4.1411,4.8636,0;2.8483,1.7923,0;-4.5639,3.1111,0;
Duplicates	DB06626
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06626.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06626.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06626.sdf