CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02816_p7_t0 (3087)

Formula C₁₀H₁₀N₄O₃S

MW 266.27

InChIKey BCPHJDLBOJMWOD-WXRBYKJCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -3.15

logP 0.7444

PSA 126.99

MR 69.2722

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 32.29343

PM7_Total_Energy_ev -3166.45549

PM7_Electronic_Energy_ev -20007.35941

PM7_Dipole_Debye 5.90056

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.615

PM7_LUMO_Energy_ev -2.162

PM7_COSMO_Area_square_ang 254.54

PM7_COSMO_Volue_cubic_ang 289.51

PM7_Electron_Affinity_ev 2.162

PM7_Ionization_Energy_ev 9.615

PM7_Energy_Gap_ev 7.453

PM7_Global_Hardness_ev 3.7265

PM7_Global_Softness_ev 0.26834831611431637

PM7_Chemical_Potential_ev -5.8885

PM7_Electronigativity_ev 5.8885

PM7_Back_Donation_Energy_ev -0.931625

PM7_Electrophilicity_ev 4.652412753253723

OPENEYE_Name (7~{S})-6-formyl-7-(1-methyltriazol-4-yl)-4,7-dihydro-1,4-thiazepin-4-ium-3-carboxylate

SMILES c1c(nnn1C)C2C(=C[NH2+]C(=CS2)C(=O)[O-])C=O

Canonical_SMILES O=CC1=C[NH2+]C(=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/h11H

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)/p+1/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:m/E:m/rA:28cCCCCCCCCCCNNNN+OOO-SHHHHHHHHHH/rB:d1;;;d3;d4;s5;s6;s2s5;;s2;d11;s1s10s12;s3s6;d7;d8;s8;s4s9;s1;s3;s4;s7;s9;s10;s10;s10;s14;s14;/rC:-1.5091,3.1556,0;-.5952,2.7498,0;;1.4246,1.748,0;-.6197,.7929,0;1.6419,.7688,0;-1.5969,.5805,0;2.6146,.5368,0;-.3849,1.7722,0;-2.1583,4.8164,0;.0722,3.4966,0;-.4297,4.3633,0;-1.4116,4.1512,0;1.0058,-.0072,0;-1.9015,-.372,0;2.9001,-.4216,0;3.3019,1.2632,0;.5218,2.194,0;-1.9411,2.9038,0;-.2208,-.4486,0;1.818,2.0566,0;-1.9332,.9505,0;-.8849,1.7781,0;-2.4909,4.4431,0;-1.8257,5.1897,0;-2.5316,5.149,0;1.4538,-.2292,0;.89,-.4936,0;

Duplicates DB02816_p7_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02816_p7_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02816_p7_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02816_p7_t0.sdf

Formula	C₁₀H₁₀N₄O₃S
MW	266.27
InChIKey	BCPHJDLBOJMWOD-WXRBYKJCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-3.15
logP	0.7444
PSA	126.99
MR	69.2722
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	32.29343
PM7_Total_Energy_ev	-3166.45549
PM7_Electronic_Energy_ev	-20007.35941
PM7_Dipole_Debye	5.90056
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.615
PM7_LUMO_Energy_ev	-2.162
PM7_COSMO_Area_square_ang	254.54
PM7_COSMO_Volue_cubic_ang	289.51
PM7_Electron_Affinity_ev	2.162
PM7_Ionization_Energy_ev	9.615
PM7_Energy_Gap_ev	7.453
PM7_Global_Hardness_ev	3.7265
PM7_Global_Softness_ev	0.26834831611431637
PM7_Chemical_Potential_ev	-5.8885
PM7_Electronigativity_ev	5.8885
PM7_Back_Donation_Energy_ev	-0.931625
PM7_Electrophilicity_ev	4.652412753253723
OPENEYE_Name	(7~{S})-6-formyl-7-(1-methyltriazol-4-yl)-4,7-dihydro-1,4-thiazepin-4-ium-3-carboxylate
SMILES	c1c(nnn1C)C2C(=C[NH2+]C(=CS2)C(=O)[O-])C=O
Canonical_SMILES	O=CC1=C[NH2+]C(=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/h11H
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)/p+1/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:m/E:m/rA:28cCCCCCCCCCCNNNN+OOO-SHHHHHHHHHH/rB:d1;;;d3;d4;s5;s6;s2s5;;s2;d11;s1s10s12;s3s6;d7;d8;s8;s4s9;s1;s3;s4;s7;s9;s10;s10;s10;s14;s14;/rC:-1.5091,3.1556,0;-.5952,2.7498,0;;1.4246,1.748,0;-.6197,.7929,0;1.6419,.7688,0;-1.5969,.5805,0;2.6146,.5368,0;-.3849,1.7722,0;-2.1583,4.8164,0;.0722,3.4966,0;-.4297,4.3633,0;-1.4116,4.1512,0;1.0058,-.0072,0;-1.9015,-.372,0;2.9001,-.4216,0;3.3019,1.2632,0;.5218,2.194,0;-1.9411,2.9038,0;-.2208,-.4486,0;1.818,2.0566,0;-1.9332,.9505,0;-.8849,1.7781,0;-2.4909,4.4431,0;-1.8257,5.1897,0;-2.5316,5.149,0;1.4538,-.2292,0;.89,-.4936,0;
Duplicates	DB02816_p7_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02816_p7_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02816_p7_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02816_p7_t0.sdf