CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16835_t0 (13125)

Formula C₁₆H₂₀N₄O₃S

MW 348.42

InChIKey GHTGYZMBQPXTCQ-CYGWQOGRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.92

logP 3.1821

PSA 138.34

MR 91.6328

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -75.95551

PM7_Total_Energy_ev -4042.87521

PM7_Electronic_Energy_ev -31508.52857

PM7_Dipole_Debye 3.20876

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.562

PM7_LUMO_Energy_ev -0.69

PM7_COSMO_Area_square_ang 340.9

PM7_COSMO_Volue_cubic_ang 398.13

PM7_Electron_Affinity_ev 0.69

PM7_Ionization_Energy_ev 8.562

PM7_Energy_Gap_ev 7.872

PM7_Global_Hardness_ev 3.936

PM7_Global_Softness_ev 0.2540650406504065

PM7_Chemical_Potential_ev -4.626

PM7_Electronigativity_ev 4.626

PM7_Back_Donation_Energy_ev -0.984

PM7_Electrophilicity_ev 2.7184801829268292

OPENEYE_Name ~{N}-(3-carbamoyl-5,5,7,7-tetramethyl-4~{H}-thieno[2,3-c]pyran-2-yl)-1~{H}-pyrazole-3-carboxamide

SMILES c1c[nH]nc1C(=O)Nc2c(c3c(s2)C(OC(C3)(C)C)(C)C)C(=O)N

Canonical_SMILES O=C(c1cc[nH]n1)Nc1sc2c(c1C(=O)N)CC(OC2(C)C)(C)C

InChI 1/C16H20N4O3S/c1-15(2)7-8-10(12(17)21)14(24-11(8)16(3,4)23-15)19-13(22)9-5-6-18-20-9/h5-6H,7H2,1-4H3,(H2,17,21)(H,18,20)(H,19,22)/f/h18-19H,17H2

InChI_3D 1S/C16H20N4O3S/c1-15(2)7-8-10(12(17)21)14(24-11(8)16(3,4)23-15)19-13(22)9-5-6-18-20-9/h5-6H,7H2,1-4H3,(H2,17,21)(H,18,20)(H,19,22)

AuxInfo 1/1/N:15,16,13,14,1,2,10,4,5,3,6,8,9,7,12,11,19,18,20,17,21,22,23,24/E:(1,2)(3,4)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1;d4;d3;s3;s5;s4;s6;s10;s11;s11;s12;s12;d5;s2s17;s8;s7s9;d8;d9;s11s12;s6s7;s1;s2;s10;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s18;s19;s19;s20;/rC:;1.0015,0,0;-2.7288,3.5047,0;-3.7358,3.5045,0;-.3065,.9518,0;-4.0467,2.5466,0;-2.4172,2.5471,0;-2.1413,4.3139,0;-1.2577,1.2604,0;-4.4047,4.2555,0;-5.0256,2.3422,0;-5.3871,4.0404,0;-4.3722,.7187,0;-6.5089,1.4135,0;-7.1206,4.28,0;-5.4556,5.789,0;.5008,1.5426,0;1.3133,.9518,0;-2.5483,5.2273,0;-1.466,2.2385,0;-1.1467,4.2097,0;-2.0006,.591,0;-5.6975,3.0837,0;-3.2318,1.9548,0;-.2944,-.4041,0;1.2949,-.4049,0;-4.593,4.7187,0;-3.9802,4.5198,0;-3.9084,.9054,0;-4.8361,.5321,0;-4.1855,.2549,0;-6.2435,.9897,0;-6.7742,1.8373,0;-6.9326,1.1481,0;-7.189,3.7847,0;-7.0521,4.7753,0;-7.6159,4.3484,0;-5.9552,5.7695,0;-4.9559,5.8086,0;-5.4751,6.2887,0;1.789,1.1056,0;-3.0456,5.2794,0;-2.2546,5.6319,0;-1.0946,2.5732,0;

Duplicates DB16835_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16835_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16835_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16835_t0.sdf

Formula	C₁₆H₂₀N₄O₃S
MW	348.42
InChIKey	GHTGYZMBQPXTCQ-CYGWQOGRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.92
logP	3.1821
PSA	138.34
MR	91.6328
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-75.95551
PM7_Total_Energy_ev	-4042.87521
PM7_Electronic_Energy_ev	-31508.52857
PM7_Dipole_Debye	3.20876
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.562
PM7_LUMO_Energy_ev	-0.69
PM7_COSMO_Area_square_ang	340.9
PM7_COSMO_Volue_cubic_ang	398.13
PM7_Electron_Affinity_ev	0.69
PM7_Ionization_Energy_ev	8.562
PM7_Energy_Gap_ev	7.872
PM7_Global_Hardness_ev	3.936
PM7_Global_Softness_ev	0.2540650406504065
PM7_Chemical_Potential_ev	-4.626
PM7_Electronigativity_ev	4.626
PM7_Back_Donation_Energy_ev	-0.984
PM7_Electrophilicity_ev	2.7184801829268292
OPENEYE_Name	~{N}-(3-carbamoyl-5,5,7,7-tetramethyl-4~{H}-thieno[2,3-c]pyran-2-yl)-1~{H}-pyrazole-3-carboxamide
SMILES	c1c[nH]nc1C(=O)Nc2c(c3c(s2)C(OC(C3)(C)C)(C)C)C(=O)N
Canonical_SMILES	O=C(c1cc[nH]n1)Nc1sc2c(c1C(=O)N)CC(OC2(C)C)(C)C
InChI	1/C16H20N4O3S/c1-15(2)7-8-10(12(17)21)14(24-11(8)16(3,4)23-15)19-13(22)9-5-6-18-20-9/h5-6H,7H2,1-4H3,(H2,17,21)(H,18,20)(H,19,22)/f/h18-19H,17H2
InChI_3D	1S/C16H20N4O3S/c1-15(2)7-8-10(12(17)21)14(24-11(8)16(3,4)23-15)19-13(22)9-5-6-18-20-9/h5-6H,7H2,1-4H3,(H2,17,21)(H,18,20)(H,19,22)
AuxInfo	1/1/N:15,16,13,14,1,2,10,4,5,3,6,8,9,7,12,11,19,18,20,17,21,22,23,24/E:(1,2)(3,4)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1;d4;d3;s3;s5;s4;s6;s10;s11;s11;s12;s12;d5;s2s17;s8;s7s9;d8;d9;s11s12;s6s7;s1;s2;s10;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s18;s19;s19;s20;/rC:;1.0015,0,0;-2.7288,3.5047,0;-3.7358,3.5045,0;-.3065,.9518,0;-4.0467,2.5466,0;-2.4172,2.5471,0;-2.1413,4.3139,0;-1.2577,1.2604,0;-4.4047,4.2555,0;-5.0256,2.3422,0;-5.3871,4.0404,0;-4.3722,.7187,0;-6.5089,1.4135,0;-7.1206,4.28,0;-5.4556,5.789,0;.5008,1.5426,0;1.3133,.9518,0;-2.5483,5.2273,0;-1.466,2.2385,0;-1.1467,4.2097,0;-2.0006,.591,0;-5.6975,3.0837,0;-3.2318,1.9548,0;-.2944,-.4041,0;1.2949,-.4049,0;-4.593,4.7187,0;-3.9802,4.5198,0;-3.9084,.9054,0;-4.8361,.5321,0;-4.1855,.2549,0;-6.2435,.9897,0;-6.7742,1.8373,0;-6.9326,1.1481,0;-7.189,3.7847,0;-7.0521,4.7753,0;-7.6159,4.3484,0;-5.9552,5.7695,0;-4.9559,5.8086,0;-5.4751,6.2887,0;1.789,1.1056,0;-3.0456,5.2794,0;-2.2546,5.6319,0;-1.0946,2.5732,0;
Duplicates	DB16835_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16835_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16835_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16835_t0.sdf