CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05667 (5535)

Formula C₂₆H₂₈Cl₂N₄O₄

MW 531.44

InChIKey XMAYWYJOQHXEEK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 68

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.43

logP 4.2087

PSA 69.06

MR 144.443

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.67326

PM7_Total_Energy_ev -6029.54291

PM7_Electronic_Energy_ev -54295.84649

PM7_Dipole_Debye 4.97599

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.839

PM7_LUMO_Energy_ev -0.936

PM7_COSMO_Area_square_ang 510.66

PM7_COSMO_Volue_cubic_ang 606.89

PM7_Electron_Affinity_ev 0.936

PM7_Ionization_Energy_ev 7.839

PM7_Energy_Gap_ev 6.903

PM7_Global_Hardness_ev 3.4515

PM7_Global_Softness_ev 0.2897291032884253

PM7_Chemical_Potential_ev -4.3875

PM7_Electronigativity_ev 4.3875

PM7_Back_Donation_Energy_ev -0.862875

PM7_Electrophilicity_ev 2.788665254237288

OPENEYE_Name 1-[4-[4-[[(2~{S},4~{R})-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone

SMILES c1cc(cc(c1C2(OCC(O2)COc3ccc(cc3)N4CCN(CC4)C(=O)C)Cn5ccnc5)Cl)Cl

Canonical_SMILES Clc1ccc(c(c1)Cl)[C@@]1(OC[C@H](O1)COc1ccc(cc1)N1CCN(CC1)C(=O)C)Cn1cncc1

InChI 1/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3

InChI_3D 1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m1/s1

AuxInfo 1/0/N:24,6,2,3,4,5,1,8,9,19,20,17,18,7,25,21,26,10,16,14,12,13,22,11,15,23,35,36,27,28,30,29,31,34,32,33/E:(3,4)(5,6)(10,11)(12,13)/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;;d8;;s1;s2d3;s4d5;s6d7;s7d11;;;;s17;s18;;s21;s11;s16;s22;s23;s8d10;s9s10s26;s12s17s18;s16s19s20;d16;s21s23;s22s23;s13s25;s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s24;s24;s24;s25;s25;s26;s26;/rC:6.5304,-7.8256,0;1.7349,-1.9951,0;-.0001,-1.9951,0;1.7349,-3.0003,0;-.0001,-3.0003,0;7.525,-7.7215,0;7.3493,-5.9953,0;4.4424,-10.762,0;3.9469,-9.8933,0;5.532,-9.5606,0;5.9422,-7.0104,0;.8674,-1.4976,0;.8674,-3.508,0;7.9374,-6.8105,0;6.3487,-6.0911,0;.8674,2.5126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;2.6595,-6.6908,0;3.249,-5.883,0;4.2018,-7.1927,0;1.7334,3.0126,0;1.7334,-5.008,0;4.4087,-8.171,0;5.4225,-10.5563,0;4.6156,-9.1494,0;.8674,-.4976,0;.8674,1.5126,0;.0014,3.0126,0;3.2486,-7.5006,0;4.2015,-6.1882,0;.8674,-4.508,0;8.9324,-6.7107,0;5.7636,-5.2802,0;6.3262,-8.282,0;2.1675,-1.7445,0;-.4328,-1.7445,0;2.1686,-3.249,0;-.4338,-3.249,0;7.8175,-8.127,0;7.5555,-5.5398,0;4.2373,-11.2179,0;3.4498,-9.84,0;5.966,-9.3123,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;2.2879,-7.0253,0;2.2883,-6.3559,0;3.4514,-5.4258,0;1.4834,3.4456,0;1.9834,2.5796,0;2.1664,3.2626,0;1.4834,-5.441,0;1.9834,-4.575,0;4.8979,-8.0676,0;3.9195,-8.2745,0;

Duplicates DB05667

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05667.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05667.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05667.sdf

Formula	C₂₆H₂₈Cl₂N₄O₄
MW	531.44
InChIKey	XMAYWYJOQHXEEK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	68
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.43
logP	4.2087
PSA	69.06
MR	144.443
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.67326
PM7_Total_Energy_ev	-6029.54291
PM7_Electronic_Energy_ev	-54295.84649
PM7_Dipole_Debye	4.97599
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.839
PM7_LUMO_Energy_ev	-0.936
PM7_COSMO_Area_square_ang	510.66
PM7_COSMO_Volue_cubic_ang	606.89
PM7_Electron_Affinity_ev	0.936
PM7_Ionization_Energy_ev	7.839
PM7_Energy_Gap_ev	6.903
PM7_Global_Hardness_ev	3.4515
PM7_Global_Softness_ev	0.2897291032884253
PM7_Chemical_Potential_ev	-4.3875
PM7_Electronigativity_ev	4.3875
PM7_Back_Donation_Energy_ev	-0.862875
PM7_Electrophilicity_ev	2.788665254237288
OPENEYE_Name	1-[4-[4-[[(2~{S},4~{R})-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone
SMILES	c1cc(cc(c1C2(OCC(O2)COc3ccc(cc3)N4CCN(CC4)C(=O)C)Cn5ccnc5)Cl)Cl
Canonical_SMILES	Clc1ccc(c(c1)Cl)[C@@]1(OC[C@H](O1)COc1ccc(cc1)N1CCN(CC1)C(=O)C)Cn1cncc1
InChI	1/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3
InChI_3D	1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m1/s1
AuxInfo	1/0/N:24,6,2,3,4,5,1,8,9,19,20,17,18,7,25,21,26,10,16,14,12,13,22,11,15,23,35,36,27,28,30,29,31,34,32,33/E:(3,4)(5,6)(10,11)(12,13)/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;;d8;;s1;s2d3;s4d5;s6d7;s7d11;;;;s17;s18;;s21;s11;s16;s22;s23;s8d10;s9s10s26;s12s17s18;s16s19s20;d16;s21s23;s22s23;s13s25;s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s24;s24;s24;s25;s25;s26;s26;/rC:6.5304,-7.8256,0;1.7349,-1.9951,0;-.0001,-1.9951,0;1.7349,-3.0003,0;-.0001,-3.0003,0;7.525,-7.7215,0;7.3493,-5.9953,0;4.4424,-10.762,0;3.9469,-9.8933,0;5.532,-9.5606,0;5.9422,-7.0104,0;.8674,-1.4976,0;.8674,-3.508,0;7.9374,-6.8105,0;6.3487,-6.0911,0;.8674,2.5126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;2.6595,-6.6908,0;3.249,-5.883,0;4.2018,-7.1927,0;1.7334,3.0126,0;1.7334,-5.008,0;4.4087,-8.171,0;5.4225,-10.5563,0;4.6156,-9.1494,0;.8674,-.4976,0;.8674,1.5126,0;.0014,3.0126,0;3.2486,-7.5006,0;4.2015,-6.1882,0;.8674,-4.508,0;8.9324,-6.7107,0;5.7636,-5.2802,0;6.3262,-8.282,0;2.1675,-1.7445,0;-.4328,-1.7445,0;2.1686,-3.249,0;-.4338,-3.249,0;7.8175,-8.127,0;7.5555,-5.5398,0;4.2373,-11.2179,0;3.4498,-9.84,0;5.966,-9.3123,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;2.2879,-7.0253,0;2.2883,-6.3559,0;3.4514,-5.4258,0;1.4834,3.4456,0;1.9834,2.5796,0;2.1664,3.2626,0;1.4834,-5.441,0;1.9834,-4.575,0;4.8979,-8.0676,0;3.9195,-8.2745,0;
Duplicates	DB05667
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05667.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05667.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05667.sdf