CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15049 (12206)

Formula C₁₂H₁₉Cl₃O₈

MW 397.64

InChIKey BAQAVOSOZGMPRM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 8

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.09

logP -1.6561

PSA 128.84

MR 79.06

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -377.33406

PM7_Total_Energy_ev -4893.84776

PM7_Electronic_Energy_ev -37833.41974

PM7_Dipole_Debye 3.53637

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.604

PM7_LUMO_Energy_ev 0.239

PM7_COSMO_Area_square_ang 319.41

PM7_COSMO_Volue_cubic_ang 406.22

PM7_Electron_Affinity_ev -0.239

PM7_Ionization_Energy_ev 10.604

PM7_Energy_Gap_ev 10.843

PM7_Global_Hardness_ev 5.4215

PM7_Global_Softness_ev 0.18445079774970027

PM7_Chemical_Potential_ev -5.1825

PM7_Electronigativity_ev 5.1825

PM7_Back_Donation_Energy_ev -1.355375

PM7_Electrophilicity_ev 2.4770180070091303

OPENEYE_Name (2~{R},3~{R},4~{R},5~{R},6~{R})-2-[(2~{R},3~{S},4~{S},5~{S})-2,5-bis(chloromethyl)-3,4-dihydroxy-tetrahydrofuran-2-yl]oxy-5-chloro-6-(hydroxymethyl)tetrahydropyran-3,4-diol

SMILES C1(C(C(OC(C1Cl)CO)OC2(C(C(C(O2)CCl)O)O)CCl)O)O

Canonical_SMILES ClC[C@H]1O[C@@]([C@H]([C@@H]1O)O)(CCl)O[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)Cl

InChI 1/C12H19Cl3O8/c13-1-4-7(17)10(20)12(3-14,22-4)23-11-9(19)8(18)6(15)5(2-16)21-11/h4-11,16-20H,1-3H2

InChI_3D 1S/C12H19Cl3O8/c13-1-4-7(17)10(20)12(3-14,22-4)23-11-9(19)8(18)6(15)5(2-16)21-11/h4-11,16-20H,1-3H2/t4-,5-,6+,7-,8+,9-,10+,11-,12+/m1/s1

AuxInfo 1/0/N:11,10,12,6,7,5,2,1,3,4,8,9,22,23,21,19,16,15,17,18,13,14,20/rA:42cCCCCCCCCCCCCOOOOOOOOClClClHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s5;s3;s4;s7;s6;s9;s7s8;s6s9;s1;s2;s3;s4;s10;s8s9;s5;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s10;s10;s11;s11;s12;s12;s15;s16;s17;s18;s19;/rC:;-5.3574,2.1292,0;-.8675,.4975,0;-4.3856,1.8871,0;.8675,.4975,0;-5.8849,1.2797,0;.8675,1.5027,0;-.8675,1.5027,0;-4.3131,.8882,0;1.4725,3.1448,0;-7.1021,.0223,0;-4.0362,-.0728,0;0,2.0104,0;-5.2443,.5113,0;1.1236,-1.3417,0;-4.7607,3.7743,0;-1.4629,-1.1481,0;-3.3862,1.854,0;1.8182,4.0831,0;-2.5903,1.1954,0;1.8525,.6702,0;-7.7976,-.6962,0;-3.7594,-1.0337,0;-.321,-.3833,0;-5.8073,2.3475,0;-1.36,.5838,0;-4.3166,2.3823,0;1.0376,.0273,0;-6.2792,1.5872,0;1.3597,1.4149,0;-1.0404,1.9719,0;1.0033,3.3177,0;1.9417,2.9719,0;-7.4613,.37,0;-6.7428,-.3255,0;-3.5558,.0657,0;-4.5167,-.2112,0;.9521,-1.8113,0;-5.0825,4.1569,0;-1.1407,-1.5305,0;-3.122,2.2785,0;1.4983,4.4674,0;

Duplicates DB15049

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15049.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15049.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15049.sdf

Formula	C₁₂H₁₉Cl₃O₈
MW	397.64
InChIKey	BAQAVOSOZGMPRM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	8
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.09
logP	-1.6561
PSA	128.84
MR	79.06
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-377.33406
PM7_Total_Energy_ev	-4893.84776
PM7_Electronic_Energy_ev	-37833.41974
PM7_Dipole_Debye	3.53637
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.604
PM7_LUMO_Energy_ev	0.239
PM7_COSMO_Area_square_ang	319.41
PM7_COSMO_Volue_cubic_ang	406.22
PM7_Electron_Affinity_ev	-0.239
PM7_Ionization_Energy_ev	10.604
PM7_Energy_Gap_ev	10.843
PM7_Global_Hardness_ev	5.4215
PM7_Global_Softness_ev	0.18445079774970027
PM7_Chemical_Potential_ev	-5.1825
PM7_Electronigativity_ev	5.1825
PM7_Back_Donation_Energy_ev	-1.355375
PM7_Electrophilicity_ev	2.4770180070091303
OPENEYE_Name	(2~{R},3~{R},4~{R},5~{R},6~{R})-2-[(2~{R},3~{S},4~{S},5~{S})-2,5-bis(chloromethyl)-3,4-dihydroxy-tetrahydrofuran-2-yl]oxy-5-chloro-6-(hydroxymethyl)tetrahydropyran-3,4-diol
SMILES	C1(C(C(OC(C1Cl)CO)OC2(C(C(C(O2)CCl)O)O)CCl)O)O
Canonical_SMILES	ClC[C@H]1O[C@@]([C@H]([C@@H]1O)O)(CCl)O[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)Cl
InChI	1/C12H19Cl3O8/c13-1-4-7(17)10(20)12(3-14,22-4)23-11-9(19)8(18)6(15)5(2-16)21-11/h4-11,16-20H,1-3H2
InChI_3D	1S/C12H19Cl3O8/c13-1-4-7(17)10(20)12(3-14,22-4)23-11-9(19)8(18)6(15)5(2-16)21-11/h4-11,16-20H,1-3H2/t4-,5-,6+,7-,8+,9-,10+,11-,12+/m1/s1
AuxInfo	1/0/N:11,10,12,6,7,5,2,1,3,4,8,9,22,23,21,19,16,15,17,18,13,14,20/rA:42cCCCCCCCCCCCCOOOOOOOOClClClHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s5;s3;s4;s7;s6;s9;s7s8;s6s9;s1;s2;s3;s4;s10;s8s9;s5;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s10;s10;s11;s11;s12;s12;s15;s16;s17;s18;s19;/rC:;-5.3574,2.1292,0;-.8675,.4975,0;-4.3856,1.8871,0;.8675,.4975,0;-5.8849,1.2797,0;.8675,1.5027,0;-.8675,1.5027,0;-4.3131,.8882,0;1.4725,3.1448,0;-7.1021,.0223,0;-4.0362,-.0728,0;0,2.0104,0;-5.2443,.5113,0;1.1236,-1.3417,0;-4.7607,3.7743,0;-1.4629,-1.1481,0;-3.3862,1.854,0;1.8182,4.0831,0;-2.5903,1.1954,0;1.8525,.6702,0;-7.7976,-.6962,0;-3.7594,-1.0337,0;-.321,-.3833,0;-5.8073,2.3475,0;-1.36,.5838,0;-4.3166,2.3823,0;1.0376,.0273,0;-6.2792,1.5872,0;1.3597,1.4149,0;-1.0404,1.9719,0;1.0033,3.3177,0;1.9417,2.9719,0;-7.4613,.37,0;-6.7428,-.3255,0;-3.5558,.0657,0;-4.5167,-.2112,0;.9521,-1.8113,0;-5.0825,4.1569,0;-1.1407,-1.5305,0;-3.122,2.2785,0;1.4983,4.4674,0;
Duplicates	DB15049
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15049.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15049.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15049.sdf