CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02816_p0_t0 (3086)

Formula C₁₀H₁₀N₄O₃S

MW 266.27

InChIKey BCPHJDLBOJMWOD-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -4.01

logP 0.5302

PSA 122.41

MR 68.3095

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -11.9203

PM7_Total_Energy_ev -3168.40969

PM7_Electronic_Energy_ev -19855.50465

PM7_Dipole_Debye 10.00013

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.395

PM7_LUMO_Energy_ev -1.174

PM7_COSMO_Area_square_ang 259.58

PM7_COSMO_Volue_cubic_ang 287.78

PM7_Electron_Affinity_ev 1.174

PM7_Ionization_Energy_ev 8.395

PM7_Energy_Gap_ev 7.221

PM7_Global_Hardness_ev 3.6105

PM7_Global_Softness_ev 0.27696994876055947

PM7_Chemical_Potential_ev -4.7845

PM7_Electronigativity_ev 4.7845

PM7_Back_Donation_Energy_ev -0.902625

PM7_Electrophilicity_ev 3.1701205165489545

OPENEYE_Name (7~{S})-6-formyl-7-(1-methyltriazol-4-yl)-4,7-dihydro-1,4-thiazepine-3-carboxylic acid

SMILES c1c(nnn1C)C2C(=CNC(=CS2)C(=O)O)C=O

Canonical_SMILES O=CC1=CNC(=CS[C@@H]1c1nnn(c1)C)C(=O)O

InChI 1/C10H10N4O3S/c1-14-3-7(12-13-14)9-6(4-15)2-11-8(5-18-9)10(16)17/h2-5,9,11H,1H3,(H,16,17)/f/h16H

InChI_3D 1S/C10H10N4O3S/c1-14-3-7(12-13-14)9-6(4-15)2-11-8(5-18-9)10(16)17/h2-5,9,11H,1H3,(H,16,17)/t9-/m0/s1

AuxInfo 1/1/N:10,3,1,7,4,5,2,6,9,8,14,11,12,13,15,16,17,18/E:(16,17)/F:10,3,1,7,4,5,2,6,9,8,14,11,12,13,15,17,16,18/rA:28cCCCCCCCCCCNNNNOOOSHHHHHHHHHH/rB:d1;;;d3;d4;s5;s6;s2s5;;s2;d11;s1s10s12;s3s6;d7;d8;s8;s4s9;s1;s3;s4;s7;s9;s10;s10;s10;s14;s17;/rC:-.0005,3.4877,0;.6498,2.7282,0;;-1.3907,1.7794,0;.6361,.776,0;-1.6255,.8001,0;1.6088,.544,0;-2.6027,.5877,0;.4188,1.7552,0;.1284,5.2663,0;1.5736,3.1149,0;1.4936,4.1133,0;.516,4.3445,0;-1.0058,.0072,0;1.8943,-.4144,0;-3.2752,1.3278,0;-2.9073,-.3648,0;-.484,2.2012,0;-.4988,3.4464,0;.2123,-.4527,0;-1.7778,2.0959,0;1.9525,.9072,0;.9188,1.7515,0;-.3326,5.0725,0;.5893,5.4601,0;-.0655,5.7272,0;-1.2266,-.4414,0;-3.3959,-.471,0;

Duplicates DB02816_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02816_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02816_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02816_p0_t0.sdf

Formula	C₁₀H₁₀N₄O₃S
MW	266.27
InChIKey	BCPHJDLBOJMWOD-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-4.01
logP	0.5302
PSA	122.41
MR	68.3095
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-11.9203
PM7_Total_Energy_ev	-3168.40969
PM7_Electronic_Energy_ev	-19855.50465
PM7_Dipole_Debye	10.00013
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.395
PM7_LUMO_Energy_ev	-1.174
PM7_COSMO_Area_square_ang	259.58
PM7_COSMO_Volue_cubic_ang	287.78
PM7_Electron_Affinity_ev	1.174
PM7_Ionization_Energy_ev	8.395
PM7_Energy_Gap_ev	7.221
PM7_Global_Hardness_ev	3.6105
PM7_Global_Softness_ev	0.27696994876055947
PM7_Chemical_Potential_ev	-4.7845
PM7_Electronigativity_ev	4.7845
PM7_Back_Donation_Energy_ev	-0.902625
PM7_Electrophilicity_ev	3.1701205165489545
OPENEYE_Name	(7~{S})-6-formyl-7-(1-methyltriazol-4-yl)-4,7-dihydro-1,4-thiazepine-3-carboxylic acid
SMILES	c1c(nnn1C)C2C(=CNC(=CS2)C(=O)O)C=O
Canonical_SMILES	O=CC1=CNC(=CS[C@@H]1c1nnn(c1)C)C(=O)O
InChI	1/C10H10N4O3S/c1-14-3-7(12-13-14)9-6(4-15)2-11-8(5-18-9)10(16)17/h2-5,9,11H,1H3,(H,16,17)/f/h16H
InChI_3D	1S/C10H10N4O3S/c1-14-3-7(12-13-14)9-6(4-15)2-11-8(5-18-9)10(16)17/h2-5,9,11H,1H3,(H,16,17)/t9-/m0/s1
AuxInfo	1/1/N:10,3,1,7,4,5,2,6,9,8,14,11,12,13,15,16,17,18/E:(16,17)/F:10,3,1,7,4,5,2,6,9,8,14,11,12,13,15,17,16,18/rA:28cCCCCCCCCCCNNNNOOOSHHHHHHHHHH/rB:d1;;;d3;d4;s5;s6;s2s5;;s2;d11;s1s10s12;s3s6;d7;d8;s8;s4s9;s1;s3;s4;s7;s9;s10;s10;s10;s14;s17;/rC:-.0005,3.4877,0;.6498,2.7282,0;;-1.3907,1.7794,0;.6361,.776,0;-1.6255,.8001,0;1.6088,.544,0;-2.6027,.5877,0;.4188,1.7552,0;.1284,5.2663,0;1.5736,3.1149,0;1.4936,4.1133,0;.516,4.3445,0;-1.0058,.0072,0;1.8943,-.4144,0;-3.2752,1.3278,0;-2.9073,-.3648,0;-.484,2.2012,0;-.4988,3.4464,0;.2123,-.4527,0;-1.7778,2.0959,0;1.9525,.9072,0;.9188,1.7515,0;-.3326,5.0725,0;.5893,5.4601,0;-.0655,5.7272,0;-1.2266,-.4414,0;-3.3959,-.471,0;
Duplicates	DB02816_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02816_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02816_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02816_p0_t0.sdf