CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16835_t1 (13126)

Formula C₁₆H₂₀N₄O₃S

MW 348.42

InChIKey GHTGYZMBQPXTCQ-ZLFIFRQKNA-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 1.58

logP 3.1821

PSA 138.34

MR 91.6328

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -76.97528

PM7_Total_Energy_ev -4042.86984

PM7_Electronic_Energy_ev -31557.88554

PM7_Dipole_Debye 4.48239

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.868

PM7_LUMO_Energy_ev -0.994

PM7_COSMO_Area_square_ang 341.1

PM7_COSMO_Volue_cubic_ang 398.89

PM7_Electron_Affinity_ev 0.994

PM7_Ionization_Energy_ev 8.868

PM7_Energy_Gap_ev 7.874

PM7_Global_Hardness_ev 3.937

PM7_Global_Softness_ev 0.254000508001016

PM7_Chemical_Potential_ev -4.931

PM7_Electronigativity_ev 4.931

PM7_Back_Donation_Energy_ev -0.98425

PM7_Electrophilicity_ev 3.087980822961646

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

SMILES c1cn[nH]c1C(=O)Nc2c(c3c(s2)C(OC(C3)(C)C)(C)C)C(=O)N

Canonical_SMILES NC(=O)c1c(NC(=O)c2[nH]ncc2)sc2c1CC(C)(C)OC2(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/h19-20H,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:s1;;s3;d1;d4;d3;s3;s5;s4;s6;s10;s11;s11;s12;s12;s5;d2s17;s8;s7s9;d8;d9;s11s12;s6s7;s1;s2;s10;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s19;s19;s20;/rC:;-.3065,.9518,0;2.8575,-2.4735,0;3.6713,-3.0666,0;1.0015,0,0;4.4868,-2.4757,0;3.1698,-1.5161,0;1.1924,-3.0121,0;1.5883,-.8097,0;3.7694,-4.0675,0;5.3983,-2.8871,0;4.6899,-4.4723,0;5.8267,-1.1904,0;7.1439,-3.0104,0;5.9496,-5.6871,0;3.7152,-5.9257,0;1.3133,.9518,0;.5008,1.5426,0;.9833,-3.99,0;2.583,-.7064,0;.4502,-2.342,0;1.1805,-1.7228,0;5.5044,-3.8822,0;4.1769,-1.5174,0;-.2944,-.4041,0;-.7821,1.1061,0;3.6487,-4.5527,0;3.2707,-4.031,0;5.3419,-1.068,0;6.3114,-1.3128,0;5.949,-.7056,0;7.1087,-3.5092,0;7.1792,-2.5117,0;7.6427,-3.0457,0;6.2967,-5.3272,0;5.6025,-6.047,0;6.3095,-6.0342,0;4.1304,-6.2042,0;3.4366,-6.3409,0;3.2999,-5.6472,0;1.789,1.1056,0;1.3544,-4.325,0;.5075,-4.1439,0;2.7869,-.2499,0;

Duplicates DB16835_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16835_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16835_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16835_t1.sdf

Formula	C₁₆H₂₀N₄O₃S
MW	348.42
InChIKey	GHTGYZMBQPXTCQ-ZLFIFRQKNA-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	1.58
logP	3.1821
PSA	138.34
MR	91.6328
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-76.97528
PM7_Total_Energy_ev	-4042.86984
PM7_Electronic_Energy_ev	-31557.88554
PM7_Dipole_Debye	4.48239
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.868
PM7_LUMO_Energy_ev	-0.994
PM7_COSMO_Area_square_ang	341.1
PM7_COSMO_Volue_cubic_ang	398.89
PM7_Electron_Affinity_ev	0.994
PM7_Ionization_Energy_ev	8.868
PM7_Energy_Gap_ev	7.874
PM7_Global_Hardness_ev	3.937
PM7_Global_Softness_ev	0.254000508001016
PM7_Chemical_Potential_ev	-4.931
PM7_Electronigativity_ev	4.931
PM7_Back_Donation_Energy_ev	-0.98425
PM7_Electrophilicity_ev	3.087980822961646
OPENEYE_Name	~{N}-(3-carbamoyl-5,5,7,7-tetramethyl-4~{H}-thieno[2,3-c]pyran-2-yl)-1~{H}-pyrazole-5-carboxamide
SMILES	c1cn[nH]c1C(=O)Nc2c(c3c(s2)C(OC(C3)(C)C)(C)C)C(=O)N
Canonical_SMILES	NC(=O)c1c(NC(=O)c2[nH]ncc2)sc2c1CC(C)(C)OC2(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/h19-20H,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:s1;;s3;d1;d4;d3;s3;s5;s4;s6;s10;s11;s11;s12;s12;s5;d2s17;s8;s7s9;d8;d9;s11s12;s6s7;s1;s2;s10;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s19;s19;s20;/rC:;-.3065,.9518,0;2.8575,-2.4735,0;3.6713,-3.0666,0;1.0015,0,0;4.4868,-2.4757,0;3.1698,-1.5161,0;1.1924,-3.0121,0;1.5883,-.8097,0;3.7694,-4.0675,0;5.3983,-2.8871,0;4.6899,-4.4723,0;5.8267,-1.1904,0;7.1439,-3.0104,0;5.9496,-5.6871,0;3.7152,-5.9257,0;1.3133,.9518,0;.5008,1.5426,0;.9833,-3.99,0;2.583,-.7064,0;.4502,-2.342,0;1.1805,-1.7228,0;5.5044,-3.8822,0;4.1769,-1.5174,0;-.2944,-.4041,0;-.7821,1.1061,0;3.6487,-4.5527,0;3.2707,-4.031,0;5.3419,-1.068,0;6.3114,-1.3128,0;5.949,-.7056,0;7.1087,-3.5092,0;7.1792,-2.5117,0;7.6427,-3.0457,0;6.2967,-5.3272,0;5.6025,-6.047,0;6.3095,-6.0342,0;4.1304,-6.2042,0;3.4366,-6.3409,0;3.2999,-5.6472,0;1.789,1.1056,0;1.3544,-4.325,0;.5075,-4.1439,0;2.7869,-.2499,0;
Duplicates	DB16835_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16835_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16835_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16835_t1.sdf