CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16209 (12913)

Formula C₂₅H₂₉ClO₆

MW 460.95

InChIKey WDBIPGHUEJEKTC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 65

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.05

logP 2.623

PSA 99.38

MR 119.823

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -199.58282

PM7_Total_Energy_ev -5499.66683

PM7_Electronic_Energy_ev -48033.89344

PM7_Dipole_Debye 5.14086

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.863

PM7_LUMO_Energy_ev -0.208

PM7_COSMO_Area_square_ang 467.72

PM7_COSMO_Volue_cubic_ang 537.87

PM7_Electron_Affinity_ev 0.208

PM7_Ionization_Energy_ev 8.863

PM7_Energy_Gap_ev 8.655

PM7_Global_Hardness_ev 4.3275

PM7_Global_Softness_ev 0.23108030040439054

PM7_Chemical_Potential_ev -4.5355

PM7_Electronigativity_ev 4.5355

PM7_Back_Donation_Energy_ev -1.081875

PM7_Electrophilicity_ev 2.376748729058348

OPENEYE_Name (2~{S},3~{R},4~{R},5~{S},6~{R})-2-[3-[[4-[[(1~{S},5~{R})-3-bicyclo[3.1.0]hexanyl]oxy]phenyl]methyl]-4-chloro-phenyl]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

SMILES c1cc(c(cc1C2C(C(C(C(O2)CO)O)O)O)Cc3ccc(cc3)OC4CC5CC5C4)Cl

Canonical_SMILES OC[C@H]1O[C@@H](c2ccc(c(c2)Cc2ccc(cc2)O[C@@H]2C[C@@H]3[C@H](C2)C3)Cl)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C25H29ClO6/c26-20-6-3-14(25-24(30)23(29)22(28)21(12-27)32-25)8-17(20)7-13-1-4-18(5-2-13)31-19-10-15-9-16(15)11-19/h1-6,8,15-16,19,21-25,27-30H,7,9-12H2

InChI_3D 1S/C25H29ClO6/c26-20-6-3-14(25-24(30)23(29)22(28)21(12-27)32-25)8-17(20)7-13-1-4-18(5-2-13)31-19-10-15-9-16(15)11-19/h1-6,8,15-16,19,21-25,27-30H,7,9-12H2/t15-,16+,19-,21-,22-,23+,24-,25+/m1/s1

AuxInfo 1/0/N:2,3,1,4,5,6,24,7,13,14,15,25,9,8,17,18,10,11,19,12,23,22,21,20,16,32,30,29,28,27,31,26/E:(1,2)(4,5)(10,11)(15,16)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;s1d7;s2d3;s7;s4d5;s6d10;;;;s8;s13s14;s13s15s17;s14s15;s16;s20;s21;s22;s9s10;s23;s16s23;s20;s21;s22;s25;s11s19;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s25;s25;s27;s28;s29;s30;/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;2.3376,12.5707,0;.908,11.1876,0;2.4088,10.5829,0;-.8675,1.5027,0;1.5501,11.9542,0;2.4776,11.5805,0;1.4387,10.34,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.536,5.6214,0;1.4725,3.1448,0;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;2.1025,13.0119,0;2.813,12.7256,0;.5143,10.8794,0;.5604,11.547,0;2.9085,10.6009,0;2.4789,10.0879,0;-1.3597,1.4149,0;1.2024,12.3136,0;2.9773,11.5984,0;.9895,10.1204,0;-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 DB16209

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16209.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16209.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16209.sdf

Formula	C₂₅H₂₉ClO₆
MW	460.95
InChIKey	WDBIPGHUEJEKTC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	65
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.05
logP	2.623
PSA	99.38
MR	119.823
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-199.58282
PM7_Total_Energy_ev	-5499.66683
PM7_Electronic_Energy_ev	-48033.89344
PM7_Dipole_Debye	5.14086
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.863
PM7_LUMO_Energy_ev	-0.208
PM7_COSMO_Area_square_ang	467.72
PM7_COSMO_Volue_cubic_ang	537.87
PM7_Electron_Affinity_ev	0.208
PM7_Ionization_Energy_ev	8.863
PM7_Energy_Gap_ev	8.655
PM7_Global_Hardness_ev	4.3275
PM7_Global_Softness_ev	0.23108030040439054
PM7_Chemical_Potential_ev	-4.5355
PM7_Electronigativity_ev	4.5355
PM7_Back_Donation_Energy_ev	-1.081875
PM7_Electrophilicity_ev	2.376748729058348
OPENEYE_Name	(2~{S},3~{R},4~{R},5~{S},6~{R})-2-[3-[[4-[[(1~{S},5~{R})-3-bicyclo[3.1.0]hexanyl]oxy]phenyl]methyl]-4-chloro-phenyl]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILES	c1cc(c(cc1C2C(C(C(C(O2)CO)O)O)O)Cc3ccc(cc3)OC4CC5CC5C4)Cl
Canonical_SMILES	OC[C@H]1O[C@@H](c2ccc(c(c2)Cc2ccc(cc2)O[C@@H]2C[C@@H]3[C@H](C2)C3)Cl)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C25H29ClO6/c26-20-6-3-14(25-24(30)23(29)22(28)21(12-27)32-25)8-17(20)7-13-1-4-18(5-2-13)31-19-10-15-9-16(15)11-19/h1-6,8,15-16,19,21-25,27-30H,7,9-12H2
InChI_3D	1S/C25H29ClO6/c26-20-6-3-14(25-24(30)23(29)22(28)21(12-27)32-25)8-17(20)7-13-1-4-18(5-2-13)31-19-10-15-9-16(15)11-19/h1-6,8,15-16,19,21-25,27-30H,7,9-12H2/t15-,16+,19-,21-,22-,23+,24-,25+/m1/s1
AuxInfo	1/0/N:2,3,1,4,5,6,24,7,13,14,15,25,9,8,17,18,10,11,19,12,23,22,21,20,16,32,30,29,28,27,31,26/E:(1,2)(4,5)(10,11)(15,16)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;s1d7;s2d3;s7;s4d5;s6d10;;;;s8;s13s14;s13s15s17;s14s15;s16;s20;s21;s22;s9s10;s23;s16s23;s20;s21;s22;s25;s11s19;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s25;s25;s27;s28;s29;s30;/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;2.3376,12.5707,0;.908,11.1876,0;2.4088,10.5829,0;-.8675,1.5027,0;1.5501,11.9542,0;2.4776,11.5805,0;1.4387,10.34,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.536,5.6214,0;1.4725,3.1448,0;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;2.1025,13.0119,0;2.813,12.7256,0;.5143,10.8794,0;.5604,11.547,0;2.9085,10.6009,0;2.4789,10.0879,0;-1.3597,1.4149,0;1.2024,12.3136,0;2.9773,11.5984,0;.9895,10.1204,0;-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	DB16209
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16209.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16209.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16209.sdf