CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03970_p0_t0 (4259)

Formula C₁₅H₁₃N₃O₄S₂

MW 363.41

InChIKey CHNMLWCTGYMVFH-PXPUHDKANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 40

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.74

logP 1.6021

PSA 157.8

MR 95.0596

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.31099

PM7_Total_Energy_ev -4109.6384

PM7_Electronic_Energy_ev -30210.23258

PM7_Dipole_Debye 5.08181

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.547

PM7_LUMO_Energy_ev -1.296

PM7_COSMO_Area_square_ang 328.94

PM7_COSMO_Volue_cubic_ang 384.12

PM7_Electron_Affinity_ev 1.296

PM7_Ionization_Energy_ev 8.547

PM7_Energy_Gap_ev 7.251

PM7_Global_Hardness_ev 3.6255

PM7_Global_Softness_ev 0.2758240242725141

PM7_Chemical_Potential_ev -4.9215

PM7_Electronigativity_ev 4.9215

PM7_Back_Donation_Energy_ev -0.906375

PM7_Electrophilicity_ev 3.3403892221762517

OPENEYE_Name (7~{R})-7-(7-thia-1,9-diazatricyclo[6.3.0.0^{2,6}]undeca-2(6),8,10-trien-10-yl)-2,7-dihydro-1,4-thiazepine-3,6-dicarboxylic acid

SMILES c1c(nc2n1c3c(s2)CCC3)C4C(=CN=C(CS4)C(=O)O)C(=O)O

Canonical_SMILES OC(=O)C1=CN=C(CS[C@H]1c1cn2c(n1)sc1c2CCC1)C(=O)O

InChI 1/C15H13N3O4S2/c19-13(20)7-4-16-9(14(21)22)6-23-12(7)8-5-18-10-2-1-3-11(10)24-15(18)17-8/h4-5,12H,1-3,6H2,(H,19,20)(H,21,22)/f/h19,21H

InChI_3D 1S/C15H13N3O4S2/c19-13(20)7-4-16-9(14(21)22)6-23-12(7)8-5-18-10-2-1-3-11(10)24-15(18)17-8/h4-5,12H,1-3,6H2,(H,19,20)(H,21,22)/t12-/m1/s1

AuxInfo 1/1/N:14,11,12,4,1,13,5,2,8,6,7,15,9,10,3,17,16,18,19,21,20,22,24,23/E:(19,20)(21,22)/F:14,11,12,4,1,13,5,2,8,6,7,15,9,10,3,17,16,18,21,19,22,20,24,23/rA:37cCCCCCCCCCCCCCCCNNNOOOOSSHHHHHHHHHHHHH/rB:d1;;;d4;;d6;;s5;s8;s6;s7;s8;s11s12;s2s5;s2d3;s4d8;s1s3s6;d9;d10;s9;s10;s3s7;s13s15;s1;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s21;s22;/rC:-.8135,-.5882,0;;-1.3119,.9579,0;2.6646,-.8747,0;1.9442,-.1762,0;-2.628,.0038,0;-2.9336,.9561,0;1.7319,-2.4279,0;2.2564,.7739,0;1.8623,-3.4194,0;-3.4392,-.5809,0;-3.9337,.9598,0;.7756,-2.1124,0;-4.2462,.0098,0;.9503,-.3112,0;-.308,.9554,0;2.5737,-1.8764,0;-1.6243,.0038,0;3.2352,.9785,0;1.0688,-4.028,0;1.5898,1.5192,0;2.7861,-3.8023,0;-2.1261,1.55,0;.4307,-1.1737,0;-.8147,-1.0882,0;3.1334,-.7008,0;-3.106,-.9537,0;-3.7751,-.9513,0;-4.4224,1.0655,0;-3.8796,1.4569,0;.7281,-2.6101,0;.2797,-2.1765,0;-4.4977,-.4223,0;-4.7022,.2148,0;.9956,.1867,0;1.7458,1.9942,0;2.8512,-4.298,0;

Duplicates DB03970_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03970_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03970_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03970_p0_t0.sdf

Formula	C₁₅H₁₃N₃O₄S₂
MW	363.41
InChIKey	CHNMLWCTGYMVFH-PXPUHDKANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	40
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.74
logP	1.6021
PSA	157.8
MR	95.0596
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.31099
PM7_Total_Energy_ev	-4109.6384
PM7_Electronic_Energy_ev	-30210.23258
PM7_Dipole_Debye	5.08181
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.547
PM7_LUMO_Energy_ev	-1.296
PM7_COSMO_Area_square_ang	328.94
PM7_COSMO_Volue_cubic_ang	384.12
PM7_Electron_Affinity_ev	1.296
PM7_Ionization_Energy_ev	8.547
PM7_Energy_Gap_ev	7.251
PM7_Global_Hardness_ev	3.6255
PM7_Global_Softness_ev	0.2758240242725141
PM7_Chemical_Potential_ev	-4.9215
PM7_Electronigativity_ev	4.9215
PM7_Back_Donation_Energy_ev	-0.906375
PM7_Electrophilicity_ev	3.3403892221762517
OPENEYE_Name	(7~{R})-7-(7-thia-1,9-diazatricyclo[6.3.0.0^{2,6}]undeca-2(6),8,10-trien-10-yl)-2,7-dihydro-1,4-thiazepine-3,6-dicarboxylic acid
SMILES	c1c(nc2n1c3c(s2)CCC3)C4C(=CN=C(CS4)C(=O)O)C(=O)O
Canonical_SMILES	OC(=O)C1=CN=C(CS[C@H]1c1cn2c(n1)sc1c2CCC1)C(=O)O
InChI	1/C15H13N3O4S2/c19-13(20)7-4-16-9(14(21)22)6-23-12(7)8-5-18-10-2-1-3-11(10)24-15(18)17-8/h4-5,12H,1-3,6H2,(H,19,20)(H,21,22)/f/h19,21H
InChI_3D	1S/C15H13N3O4S2/c19-13(20)7-4-16-9(14(21)22)6-23-12(7)8-5-18-10-2-1-3-11(10)24-15(18)17-8/h4-5,12H,1-3,6H2,(H,19,20)(H,21,22)/t12-/m1/s1
AuxInfo	1/1/N:14,11,12,4,1,13,5,2,8,6,7,15,9,10,3,17,16,18,19,21,20,22,24,23/E:(19,20)(21,22)/F:14,11,12,4,1,13,5,2,8,6,7,15,9,10,3,17,16,18,21,19,22,20,24,23/rA:37cCCCCCCCCCCCCCCCNNNOOOOSSHHHHHHHHHHHHH/rB:d1;;;d4;;d6;;s5;s8;s6;s7;s8;s11s12;s2s5;s2d3;s4d8;s1s3s6;d9;d10;s9;s10;s3s7;s13s15;s1;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s21;s22;/rC:-.8135,-.5882,0;;-1.3119,.9579,0;2.6646,-.8747,0;1.9442,-.1762,0;-2.628,.0038,0;-2.9336,.9561,0;1.7319,-2.4279,0;2.2564,.7739,0;1.8623,-3.4194,0;-3.4392,-.5809,0;-3.9337,.9598,0;.7756,-2.1124,0;-4.2462,.0098,0;.9503,-.3112,0;-.308,.9554,0;2.5737,-1.8764,0;-1.6243,.0038,0;3.2352,.9785,0;1.0688,-4.028,0;1.5898,1.5192,0;2.7861,-3.8023,0;-2.1261,1.55,0;.4307,-1.1737,0;-.8147,-1.0882,0;3.1334,-.7008,0;-3.106,-.9537,0;-3.7751,-.9513,0;-4.4224,1.0655,0;-3.8796,1.4569,0;.7281,-2.6101,0;.2797,-2.1765,0;-4.4977,-.4223,0;-4.7022,.2148,0;.9956,.1867,0;1.7458,1.9942,0;2.8512,-4.298,0;
Duplicates	DB03970_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03970_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03970_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03970_p0_t0.sdf