CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12233 (9982)

Formula C₁₇H₁₄N₂O₆S

MW 374.37

InChIKey ANMATWQYLIFGOK-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.92

logP 4.3878

PSA 123.09

MR 97.1644

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -150.31574

PM7_Total_Energy_ev -4596.65979

PM7_Electronic_Energy_ev -33735.78112

PM7_Dipole_Debye 6.52475

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.202

PM7_LUMO_Energy_ev -1.349

PM7_COSMO_Area_square_ang 352.99

PM7_COSMO_Volue_cubic_ang 399.39

PM7_Electron_Affinity_ev 1.349

PM7_Ionization_Energy_ev 9.202

PM7_Energy_Gap_ev 7.853

PM7_Global_Hardness_ev 3.9265

PM7_Global_Softness_ev 0.25467974022666495

PM7_Chemical_Potential_ev -5.2755

PM7_Electronigativity_ev 5.2755

PM7_Back_Donation_Energy_ev -0.981625

PM7_Electrophilicity_ev 3.5439832229721127

OPENEYE_Name ~{N}-[7-(methanesulfonamido)-4-oxo-6-phenoxy-chromen-3-yl]formamide

SMILES c1ccc(cc1)Oc2cc3c(cc2NS(=O)(=O)C)occ(c3=O)NC=O

Canonical_SMILES O=CNc1coc2c(c1=O)cc(c(c2)NS(=O)(=O)C)Oc1ccccc1

InChI 1/C17H14N2O6S/c1-26(22,23)19-13-8-15-12(17(21)14(9-24-15)18-10-20)7-16(13)25-11-5-3-2-4-6-11/h2-10,19H,1H3,(H,18,20)/f/h18H

InChI_3D 1S/C17H14N2O6S/c1-26(22,23)19-13-8-15-12(17(21)14(9-24-15)18-10-20)7-16(13)25-11-5-3-2-4-6-11/h2-10,19H,1H3,(H,18,20)

AuxInfo 1/1/N:17,1,2,3,4,5,6,7,13,16,11,8,9,15,10,12,14,19,18,21,20,22,23,24,25,26/E:(3,4)(5,6)(22,23)/F:m/E:m/CRV:26.6/rA:40nCCCCCCCCCCCCCCCCCNNOOOOOOSHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d7s8;d4s5;s6d9;;s8;d13s14;;;s9;s15s16;d14;d16;;;s10s13;s11s12;s17s18d22d23;s1;s2;s3;s4;s5;s6;s7;s13;s16;s17;s17;s17;s18;s19;/rC:-.8599,-4.2616,0;.0069,-3.7629,0;-1.7281,-3.7654,0;.0055,-2.7577,0;-1.7295,-2.7602,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;0,1.0057,0;1.7374,1.0057,0;-.8628,-2.2512,0;;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;4.3381,-1.5059,0;-.8735,3.5031,0;-.8675,1.5031,0;4.3408,-.5059,0;2.5999,-1.5032,0;3.4708,-2.0036,0;-1.8705,2.5001,0;.1295,2.5061,0;2.6052,1.5109,0;-.8653,-.5013,0;-.8705,2.5031,0;-.8591,-4.7616,0;.4399,-4.0129,0;-2.1604,-4.0167,0;.4388,-2.5083,0;-2.1636,-2.5121,0;.8677,-.9978,0;.8678,2.0138,0;3.911,1.2524,0;4.7705,-1.7571,0;-.3735,3.5046,0;-1.3735,3.5016,0;-.875,4.0031,0;-1.2998,1.2518,0;4.7745,-.2571,0;

Duplicates DB12233

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12233.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12233.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12233.sdf

Formula	C₁₇H₁₄N₂O₆S
MW	374.37
InChIKey	ANMATWQYLIFGOK-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.92
logP	4.3878
PSA	123.09
MR	97.1644
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-150.31574
PM7_Total_Energy_ev	-4596.65979
PM7_Electronic_Energy_ev	-33735.78112
PM7_Dipole_Debye	6.52475
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.202
PM7_LUMO_Energy_ev	-1.349
PM7_COSMO_Area_square_ang	352.99
PM7_COSMO_Volue_cubic_ang	399.39
PM7_Electron_Affinity_ev	1.349
PM7_Ionization_Energy_ev	9.202
PM7_Energy_Gap_ev	7.853
PM7_Global_Hardness_ev	3.9265
PM7_Global_Softness_ev	0.25467974022666495
PM7_Chemical_Potential_ev	-5.2755
PM7_Electronigativity_ev	5.2755
PM7_Back_Donation_Energy_ev	-0.981625
PM7_Electrophilicity_ev	3.5439832229721127
OPENEYE_Name	~{N}-[7-(methanesulfonamido)-4-oxo-6-phenoxy-chromen-3-yl]formamide
SMILES	c1ccc(cc1)Oc2cc3c(cc2NS(=O)(=O)C)occ(c3=O)NC=O
Canonical_SMILES	O=CNc1coc2c(c1=O)cc(c(c2)NS(=O)(=O)C)Oc1ccccc1
InChI	1/C17H14N2O6S/c1-26(22,23)19-13-8-15-12(17(21)14(9-24-15)18-10-20)7-16(13)25-11-5-3-2-4-6-11/h2-10,19H,1H3,(H,18,20)/f/h18H
InChI_3D	1S/C17H14N2O6S/c1-26(22,23)19-13-8-15-12(17(21)14(9-24-15)18-10-20)7-16(13)25-11-5-3-2-4-6-11/h2-10,19H,1H3,(H,18,20)
AuxInfo	1/1/N:17,1,2,3,4,5,6,7,13,16,11,8,9,15,10,12,14,19,18,21,20,22,23,24,25,26/E:(3,4)(5,6)(22,23)/F:m/E:m/CRV:26.6/rA:40nCCCCCCCCCCCCCCCCCNNOOOOOOSHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d7s8;d4s5;s6d9;;s8;d13s14;;;s9;s15s16;d14;d16;;;s10s13;s11s12;s17s18d22d23;s1;s2;s3;s4;s5;s6;s7;s13;s16;s17;s17;s17;s18;s19;/rC:-.8599,-4.2616,0;.0069,-3.7629,0;-1.7281,-3.7654,0;.0055,-2.7577,0;-1.7295,-2.7602,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;0,1.0057,0;1.7374,1.0057,0;-.8628,-2.2512,0;;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;4.3381,-1.5059,0;-.8735,3.5031,0;-.8675,1.5031,0;4.3408,-.5059,0;2.5999,-1.5032,0;3.4708,-2.0036,0;-1.8705,2.5001,0;.1295,2.5061,0;2.6052,1.5109,0;-.8653,-.5013,0;-.8705,2.5031,0;-.8591,-4.7616,0;.4399,-4.0129,0;-2.1604,-4.0167,0;.4388,-2.5083,0;-2.1636,-2.5121,0;.8677,-.9978,0;.8678,2.0138,0;3.911,1.2524,0;4.7705,-1.7571,0;-.3735,3.5046,0;-1.3735,3.5016,0;-.875,4.0031,0;-1.2998,1.2518,0;4.7745,-.2571,0;
Duplicates	DB12233
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12233.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12233.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12233.sdf