CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11827 (9549)

Formula C₂₂H₂₅ClO₇

MW 436.89

InChIKey MCIACXAZCBVDEE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 10

Unbranched_Chain 3

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 2.4

logP 1.3565

PSA 108.61

MR 108.522

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -256.92451

PM7_Total_Energy_ev -5373.06863

PM7_Electronic_Energy_ev -45565.44377

PM7_Dipole_Debye 2.83444

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.808

PM7_LUMO_Energy_ev -0.257

PM7_COSMO_Area_square_ang 420.89

PM7_COSMO_Volue_cubic_ang 491.19

PM7_Electron_Affinity_ev 0.257

PM7_Ionization_Energy_ev 8.808

PM7_Energy_Gap_ev 8.551

PM7_Global_Hardness_ev 4.2755

PM7_Global_Softness_ev 0.2338907730090048

PM7_Chemical_Potential_ev -4.5325

PM7_Electronigativity_ev 4.5325

PM7_Back_Donation_Energy_ev -1.068875

PM7_Electrophilicity_ev 2.402474125833236

OPENEYE_Name (1~{S},2~{S},3~{S},4~{R},5~{S})-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol

SMILES c1cc(c(cc1C23C(C(C(C(O2)(CO3)CO)O)O)O)Cc4ccc(cc4)OCC)Cl

Canonical_SMILES CCOc1ccc(cc1)Cc1cc(ccc1Cl)[C@]12OC[C@@](O1)(CO)[C@H]([C@@H]([C@H]2O)O)O

InChI 1/C22H25ClO7/c1-2-28-16-6-3-13(4-7-16)9-14-10-15(5-8-17(14)23)22-20(27)18(25)19(26)21(11-24,30-22)12-29-22/h3-8,10,18-20,24-27H,2,9,11-12H2,1H3

InChI_3D 1S/C22H25ClO7/c1-2-28-16-6-3-13(4-7-16)9-14-10-15(5-8-17(14)23)22-20(27)18(25)19(26)21(11-24,30-22)12-29-22/h3-8,10,18-20,24-27H,2,9,11-12H2,1H3/t18-,19-,20+,21-,22-/m0/s1

AuxInfo 1/0/N:19,22,2,3,1,4,5,6,20,7,21,13,9,10,8,11,12,14,16,15,18,17,30,28,25,27,26,29,23,24/E:(3,4)(6,7)/rA:55cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;s1d7;s2d3;s7;s4d5;s6d10;;;s14;s14;s8s15;s13s16;;s9s10;s18;s19;s13s17;s17s18;s14;s15;s16;s21;s11s22;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s15;s16;s19;s19;s19;s20;s20;s21;s21;s22;s22;s25;s26;s27;s28;/rC:-2.7736,-2.9144,0;.0821,-6.5043,0;1.2085,-5.1846,0;.8466,-7.1569,0;1.973,-5.8372,0;-2.9594,-3.9023,0;-1.0685,-3.2351,0;-1.8291,-2.5858,0;.2669,-5.5215,0;-1.2543,-4.223,0;1.796,-6.8267,0;-2.2007,-4.5616,0;-2.4504,.51,0;;-.5,-.866,0;-.5,.8716,0;-1.5056,-.866,0;-1.5056,.8716,0;2.1927,-9.4425,0;-.4937,-4.8722,0;-1.8237,2.5925,0;2.3746,-8.4592,0;-2.4554,-.4956,0;-.9053,-.0567,0;1.3427,1.1224,0;1.1445,-1.4645,0;-.6727,1.8566,0;-2.0054,3.5758,0;2.5566,-7.4759,0;-2.3856,-5.5444,0;-3.1525,-2.5881,0;-.3894,-6.6706,0;1.2987,-4.6928,0;.7542,-7.6482,0;2.4438,-5.6688,0;-3.4317,-4.0665,0;-.597,-3.0688,0;-2.9469,.4509,0;-2.5702,.9954,0;.3827,-.3218,0;-.5868,-1.3584,0;-.0298,1.0417,0;1.701,-9.3515,0;2.6843,-9.5335,0;2.1017,-9.9342,0;-.1691,-4.4919,0;-.8183,-5.2525,0;-2.3153,2.5016,0;-1.332,2.6833,0;2.8663,-8.5502,0;1.883,-8.3682,0;1.8122,.9505,0;1.2313,-1.957,0;-.2894,2.1776,0;-2.4766,3.7429,0;

Duplicates DB11827

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11827.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11827.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11827.sdf

Formula	C₂₂H₂₅ClO₇
MW	436.89
InChIKey	MCIACXAZCBVDEE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	10
Unbranched_Chain	3
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	2.4
logP	1.3565
PSA	108.61
MR	108.522
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-256.92451
PM7_Total_Energy_ev	-5373.06863
PM7_Electronic_Energy_ev	-45565.44377
PM7_Dipole_Debye	2.83444
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.808
PM7_LUMO_Energy_ev	-0.257
PM7_COSMO_Area_square_ang	420.89
PM7_COSMO_Volue_cubic_ang	491.19
PM7_Electron_Affinity_ev	0.257
PM7_Ionization_Energy_ev	8.808
PM7_Energy_Gap_ev	8.551
PM7_Global_Hardness_ev	4.2755
PM7_Global_Softness_ev	0.2338907730090048
PM7_Chemical_Potential_ev	-4.5325
PM7_Electronigativity_ev	4.5325
PM7_Back_Donation_Energy_ev	-1.068875
PM7_Electrophilicity_ev	2.402474125833236
OPENEYE_Name	(1~{S},2~{S},3~{S},4~{R},5~{S})-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
SMILES	c1cc(c(cc1C23C(C(C(C(O2)(CO3)CO)O)O)O)Cc4ccc(cc4)OCC)Cl
Canonical_SMILES	CCOc1ccc(cc1)Cc1cc(ccc1Cl)[C@]12OC[C@@](O1)(CO)[C@H]([C@@H]([C@H]2O)O)O
InChI	1/C22H25ClO7/c1-2-28-16-6-3-13(4-7-16)9-14-10-15(5-8-17(14)23)22-20(27)18(25)19(26)21(11-24,30-22)12-29-22/h3-8,10,18-20,24-27H,2,9,11-12H2,1H3
InChI_3D	1S/C22H25ClO7/c1-2-28-16-6-3-13(4-7-16)9-14-10-15(5-8-17(14)23)22-20(27)18(25)19(26)21(11-24,30-22)12-29-22/h3-8,10,18-20,24-27H,2,9,11-12H2,1H3/t18-,19-,20+,21-,22-/m0/s1
AuxInfo	1/0/N:19,22,2,3,1,4,5,6,20,7,21,13,9,10,8,11,12,14,16,15,18,17,30,28,25,27,26,29,23,24/E:(3,4)(6,7)/rA:55cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;s1d7;s2d3;s7;s4d5;s6d10;;;s14;s14;s8s15;s13s16;;s9s10;s18;s19;s13s17;s17s18;s14;s15;s16;s21;s11s22;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s15;s16;s19;s19;s19;s20;s20;s21;s21;s22;s22;s25;s26;s27;s28;/rC:-2.7736,-2.9144,0;.0821,-6.5043,0;1.2085,-5.1846,0;.8466,-7.1569,0;1.973,-5.8372,0;-2.9594,-3.9023,0;-1.0685,-3.2351,0;-1.8291,-2.5858,0;.2669,-5.5215,0;-1.2543,-4.223,0;1.796,-6.8267,0;-2.2007,-4.5616,0;-2.4504,.51,0;;-.5,-.866,0;-.5,.8716,0;-1.5056,-.866,0;-1.5056,.8716,0;2.1927,-9.4425,0;-.4937,-4.8722,0;-1.8237,2.5925,0;2.3746,-8.4592,0;-2.4554,-.4956,0;-.9053,-.0567,0;1.3427,1.1224,0;1.1445,-1.4645,0;-.6727,1.8566,0;-2.0054,3.5758,0;2.5566,-7.4759,0;-2.3856,-5.5444,0;-3.1525,-2.5881,0;-.3894,-6.6706,0;1.2987,-4.6928,0;.7542,-7.6482,0;2.4438,-5.6688,0;-3.4317,-4.0665,0;-.597,-3.0688,0;-2.9469,.4509,0;-2.5702,.9954,0;.3827,-.3218,0;-.5868,-1.3584,0;-.0298,1.0417,0;1.701,-9.3515,0;2.6843,-9.5335,0;2.1017,-9.9342,0;-.1691,-4.4919,0;-.8183,-5.2525,0;-2.3153,2.5016,0;-1.332,2.6833,0;2.8663,-8.5502,0;1.883,-8.3682,0;1.8122,.9505,0;1.2313,-1.957,0;-.2894,2.1776,0;-2.4766,3.7429,0;
Duplicates	DB11827
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11827.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11827.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11827.sdf