CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12236 (9985)

Formula C₂₄H₂₉ClO₇

MW 464.94

InChIKey BTCRKOKVYTVOLU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 13

Unbranched_Chain 4

Chiral_Centers 5

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 2.39

logP 2.0035

PSA 108.61

MR 118.215

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -233.64575

PM7_Total_Energy_ev -5671.57598

PM7_Electronic_Energy_ev -48055.66522

PM7_Dipole_Debye 5.04721

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.858

PM7_LUMO_Energy_ev -0.208

PM7_COSMO_Area_square_ang 482.07

PM7_COSMO_Volue_cubic_ang 549.92

PM7_Electron_Affinity_ev 0.208

PM7_Ionization_Energy_ev 8.858

PM7_Energy_Gap_ev 8.65

PM7_Global_Hardness_ev 4.325

PM7_Global_Softness_ev 0.23121387283236994

PM7_Chemical_Potential_ev -4.533

PM7_Electronigativity_ev 4.533

PM7_Back_Donation_Energy_ev -1.08125

PM7_Electrophilicity_ev 2.37550161849711

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

SMILES c1cc(c(cc1C2C(C(C(C(O2)CO)O)O)O)Cc3ccc(cc3)OCCOC4CC4)Cl

Canonical_SMILES OC[C@H]1O[C@@H](c2ccc(c(c2)Cc2ccc(cc2)OCCOC2CC2)Cl)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C24H29ClO7/c25-19-8-3-15(24-23(29)22(28)21(27)20(13-26)32-24)12-16(19)11-14-1-4-17(5-2-14)30-9-10-31-18-6-7-18/h1-5,8,12,18,20-24,26-29H,6-7,9-11,13H2

InChI_3D 1S/C24H29ClO7/c25-19-8-3-15(24-23(29)22(28)21(27)20(13-26)32-24)12-16(19)11-14-1-4-17(5-2-14)30-9-10-31-18-6-7-18/h1-5,8,12,18,20-24,26-29H,6-7,9-11,13H2/t20-,21-,22+,23-,24+/m1/s1

AuxInfo 1/0/N:2,3,1,4,5,13,14,6,23,24,21,7,22,9,8,10,11,16,12,20,19,18,17,15,32,29,28,27,26,30,31,25/E:(1,2)(4,5)(6,7)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;s1d7;s2d3;s7;s4d5;s6d10;;s13;s8;s13s14;s15;s17;s18;s19;s9s10;s20;;s23;s15s20;s17;s18;s19;s22;s11s23;s16s24;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s21;s22;s22;s23;s23;s24;s24;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;1.5339,12.9559,0;.6675,13.4554,0;-.8675,1.5027,0;.6671,12.4535,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.536,5.6214,0;1.4725,3.1448,0;1.6959,9.6355,0;1.353,10.5748,0;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;1.01,11.5142,0;-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;1.8549,13.3393,0;1.8558,12.5734,0;.1751,13.5423,0;.8384,13.9253,0;-1.3597,1.4149,0;.1747,12.3666,0;-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;2.1656,9.8069,0;1.2262,9.464,0;.8833,10.4033,0;1.8226,10.7463,0;-2.9122,.4164,0;.9521,-1.8113,0;2.9122,.4164,0;1.4983,4.4674,0;

Duplicates DB12236

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12236.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12236.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12236.sdf

Formula	C₂₄H₂₉ClO₇
MW	464.94
InChIKey	BTCRKOKVYTVOLU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	13
Unbranched_Chain	4
Chiral_Centers	5
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	2.39
logP	2.0035
PSA	108.61
MR	118.215
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-233.64575
PM7_Total_Energy_ev	-5671.57598
PM7_Electronic_Energy_ev	-48055.66522
PM7_Dipole_Debye	5.04721
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.858
PM7_LUMO_Energy_ev	-0.208
PM7_COSMO_Area_square_ang	482.07
PM7_COSMO_Volue_cubic_ang	549.92
PM7_Electron_Affinity_ev	0.208
PM7_Ionization_Energy_ev	8.858
PM7_Energy_Gap_ev	8.65
PM7_Global_Hardness_ev	4.325
PM7_Global_Softness_ev	0.23121387283236994
PM7_Chemical_Potential_ev	-4.533
PM7_Electronigativity_ev	4.533
PM7_Back_Donation_Energy_ev	-1.08125
PM7_Electrophilicity_ev	2.37550161849711
OPENEYE_Name	(2~{S},3~{R},4~{R},5~{S},6~{R})-2-[4-chloro-3-[[4-[2-(cyclopropoxy)ethoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILES	c1cc(c(cc1C2C(C(C(C(O2)CO)O)O)O)Cc3ccc(cc3)OCCOC4CC4)Cl
Canonical_SMILES	OC[C@H]1O[C@@H](c2ccc(c(c2)Cc2ccc(cc2)OCCOC2CC2)Cl)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C24H29ClO7/c25-19-8-3-15(24-23(29)22(28)21(27)20(13-26)32-24)12-16(19)11-14-1-4-17(5-2-14)30-9-10-31-18-6-7-18/h1-5,8,12,18,20-24,26-29H,6-7,9-11,13H2
InChI_3D	1S/C24H29ClO7/c25-19-8-3-15(24-23(29)22(28)21(27)20(13-26)32-24)12-16(19)11-14-1-4-17(5-2-14)30-9-10-31-18-6-7-18/h1-5,8,12,18,20-24,26-29H,6-7,9-11,13H2/t20-,21-,22+,23-,24+/m1/s1
AuxInfo	1/0/N:2,3,1,4,5,13,14,6,23,24,21,7,22,9,8,10,11,16,12,20,19,18,17,15,32,29,28,27,26,30,31,25/E:(1,2)(4,5)(6,7)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;s1d7;s2d3;s7;s4d5;s6d10;;s13;s8;s13s14;s15;s17;s18;s19;s9s10;s20;;s23;s15s20;s17;s18;s19;s22;s11s23;s16s24;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s21;s22;s22;s23;s23;s24;s24;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;1.5339,12.9559,0;.6675,13.4554,0;-.8675,1.5027,0;.6671,12.4535,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.536,5.6214,0;1.4725,3.1448,0;1.6959,9.6355,0;1.353,10.5748,0;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;1.01,11.5142,0;-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;1.8549,13.3393,0;1.8558,12.5734,0;.1751,13.5423,0;.8384,13.9253,0;-1.3597,1.4149,0;.1747,12.3666,0;-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;2.1656,9.8069,0;1.2262,9.464,0;.8833,10.4033,0;1.8226,10.7463,0;-2.9122,.4164,0;.9521,-1.8113,0;2.9122,.4164,0;1.4983,4.4674,0;
Duplicates	DB12236
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12236.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12236.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12236.sdf