CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09038 (8682)

Formula C₂₃H₂₇ClO₇

MW 450.92

InChIKey OBWASQILIWPZMG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.9

logP 1.6134

PSA 108.61

MR 113.408

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -258.04952

PM7_Total_Energy_ev -5522.87716

PM7_Electronic_Energy_ev -46585.79058

PM7_Dipole_Debye 2.11446

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.994

PM7_LUMO_Energy_ev -0.262

PM7_COSMO_Area_square_ang 449.63

PM7_COSMO_Volue_cubic_ang 518.64

PM7_Electron_Affinity_ev 0.262

PM7_Ionization_Energy_ev 8.994

PM7_Energy_Gap_ev 8.732

PM7_Global_Hardness_ev 4.366

PM7_Global_Softness_ev 0.22904260192395787

PM7_Chemical_Potential_ev -4.628

PM7_Electronigativity_ev 4.628

PM7_Back_Donation_Energy_ev -1.0915

PM7_Electrophilicity_ev 2.452861200183234

OPENEYE_Name (2~{S},3~{R},4~{R},5~{S},6~{R})-2-[4-chloro-3-[[4-[(3~{S})-tetrahydrofuran-3-yl]oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

SMILES c1cc(c(cc1C2C(C(C(C(O2)CO)O)O)O)Cc3ccc(cc3)OC4CCOC4)Cl

Canonical_SMILES OC[C@H]1O[C@@H](c2ccc(c(c2)Cc2ccc(cc2)O[C@@H]2COCC2)Cl)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C23H27ClO7/c24-18-6-3-14(23-22(28)21(27)20(26)19(11-25)31-23)10-15(18)9-13-1-4-16(5-2-13)30-17-7-8-29-12-17/h1-6,10,17,19-23,25-28H,7-9,11-12H2

InChI_3D 1S/C23H27ClO7/c24-18-6-3-14(23-22(28)21(27)20(26)19(11-25)31-23)10-15(18)9-13-1-4-16(5-2-13)30-17-7-8-29-12-17/h1-6,10,17,19-23,25-28H,7-9,11-12H2/t17-,19+,20+,21-,22+,23-/m0/s1

AuxInfo 1/0/N:2,3,1,4,5,6,13,14,22,7,23,15,9,8,10,11,17,12,21,20,19,18,16,31,29,28,27,26,24,30,25/E:(1,2)(4,5)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;s1d7;s2d3;s7;s4d5;s6d10;;s13;;s8;s13s15;s16;s18;s19;s20;s9s10;s21;s14s15;s16s21;s18;s19;s20;s23;s11s17;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s22;s23;s23;s26;s27;s28;s29;/rC:-2.4585,3.3117,0;-.2396,7.3265,0;1.0906,6.2126,0;.4058,8.0971,0;1.736,6.9832,0;-2.806,4.2549,0;-.8305,3.9115,0;-1.4725,3.1448,0;.1061,6.3881,0;-1.178,4.8547,0;1.3968,7.9294,0;-2.1675,5.0312,0;.9058,11.1879,0;1.5486,11.9539,0;2.4105,10.5824,0;-.8675,1.5027,0;1.4387,10.34,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.536,5.6214,0;1.4725,3.1448,0;2.4783,11.5847,0;0,2.0104,0;-2.5912,.7997,0;1.1236,-1.3417,0;2.5912,.7997,0;1.8182,4.0831,0;2.0389,8.6961,0;-2.5132,5.9696,0;-2.7778,2.927,0;-.7322,7.4121,0;1.2614,5.7426,0;.2329,8.5663,0;2.2282,6.8954,0;-3.299,4.3384,0;-.3379,3.8259,0;.5123,10.8794,0;.5582,11.5473,0;1.1335,12.2327,0;1.7815,12.3963,0;2.9101,10.6007,0;2.4805,10.0874,0;-1.3597,1.4149,0;.9897,10.12,0;-1.0376,.0273,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-.1526,5.3004,0;-.9193,5.9424,0;1.0033,3.3177,0;1.9417,2.9719,0;-2.9122,.4164,0;.9521,-1.8113,0;2.9122,.4164,0;1.4983,4.4674,0;

Duplicates DB09038

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09038.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09038.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09038.sdf

Formula	C₂₃H₂₇ClO₇
MW	450.92
InChIKey	OBWASQILIWPZMG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.9
logP	1.6134
PSA	108.61
MR	113.408
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-258.04952
PM7_Total_Energy_ev	-5522.87716
PM7_Electronic_Energy_ev	-46585.79058
PM7_Dipole_Debye	2.11446
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.994
PM7_LUMO_Energy_ev	-0.262
PM7_COSMO_Area_square_ang	449.63
PM7_COSMO_Volue_cubic_ang	518.64
PM7_Electron_Affinity_ev	0.262
PM7_Ionization_Energy_ev	8.994
PM7_Energy_Gap_ev	8.732
PM7_Global_Hardness_ev	4.366
PM7_Global_Softness_ev	0.22904260192395787
PM7_Chemical_Potential_ev	-4.628
PM7_Electronigativity_ev	4.628
PM7_Back_Donation_Energy_ev	-1.0915
PM7_Electrophilicity_ev	2.452861200183234
OPENEYE_Name	(2~{S},3~{R},4~{R},5~{S},6~{R})-2-[4-chloro-3-[[4-[(3~{S})-tetrahydrofuran-3-yl]oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILES	c1cc(c(cc1C2C(C(C(C(O2)CO)O)O)O)Cc3ccc(cc3)OC4CCOC4)Cl
Canonical_SMILES	OC[C@H]1O[C@@H](c2ccc(c(c2)Cc2ccc(cc2)O[C@@H]2COCC2)Cl)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C23H27ClO7/c24-18-6-3-14(23-22(28)21(27)20(26)19(11-25)31-23)10-15(18)9-13-1-4-16(5-2-13)30-17-7-8-29-12-17/h1-6,10,17,19-23,25-28H,7-9,11-12H2
InChI_3D	1S/C23H27ClO7/c24-18-6-3-14(23-22(28)21(27)20(26)19(11-25)31-23)10-15(18)9-13-1-4-16(5-2-13)30-17-7-8-29-12-17/h1-6,10,17,19-23,25-28H,7-9,11-12H2/t17-,19+,20+,21-,22+,23-/m0/s1
AuxInfo	1/0/N:2,3,1,4,5,6,13,14,22,7,23,15,9,8,10,11,17,12,21,20,19,18,16,31,29,28,27,26,24,30,25/E:(1,2)(4,5)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;s1d7;s2d3;s7;s4d5;s6d10;;s13;;s8;s13s15;s16;s18;s19;s20;s9s10;s21;s14s15;s16s21;s18;s19;s20;s23;s11s17;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s22;s23;s23;s26;s27;s28;s29;/rC:-2.4585,3.3117,0;-.2396,7.3265,0;1.0906,6.2126,0;.4058,8.0971,0;1.736,6.9832,0;-2.806,4.2549,0;-.8305,3.9115,0;-1.4725,3.1448,0;.1061,6.3881,0;-1.178,4.8547,0;1.3968,7.9294,0;-2.1675,5.0312,0;.9058,11.1879,0;1.5486,11.9539,0;2.4105,10.5824,0;-.8675,1.5027,0;1.4387,10.34,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.536,5.6214,0;1.4725,3.1448,0;2.4783,11.5847,0;0,2.0104,0;-2.5912,.7997,0;1.1236,-1.3417,0;2.5912,.7997,0;1.8182,4.0831,0;2.0389,8.6961,0;-2.5132,5.9696,0;-2.7778,2.927,0;-.7322,7.4121,0;1.2614,5.7426,0;.2329,8.5663,0;2.2282,6.8954,0;-3.299,4.3384,0;-.3379,3.8259,0;.5123,10.8794,0;.5582,11.5473,0;1.1335,12.2327,0;1.7815,12.3963,0;2.9101,10.6007,0;2.4805,10.0874,0;-1.3597,1.4149,0;.9897,10.12,0;-1.0376,.0273,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-.1526,5.3004,0;-.9193,5.9424,0;1.0033,3.3177,0;1.9417,2.9719,0;-2.9122,.4164,0;.9521,-1.8113,0;2.9122,.4164,0;1.4983,4.4674,0;
Duplicates	DB09038
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09038.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09038.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09038.sdf