CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00251_p0 (201)

Formula C₂₆H₃₁Cl₂N₅O₃

MW 532.47

InChIKey BLSQLHNBWJLIBQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 71

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.56

logP 4.4656

PSA 64.88

MR 146.845

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -12.43839

PM7_Total_Energy_ev -5960.06651

PM7_Electronic_Energy_ev -54893.30727

PM7_Dipole_Debye 3.48732

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.733

PM7_LUMO_Energy_ev -0.901

PM7_COSMO_Area_square_ang 521.36

PM7_COSMO_Volue_cubic_ang 621.26

PM7_Electron_Affinity_ev 0.901

PM7_Ionization_Energy_ev 7.733

PM7_Energy_Gap_ev 6.832

PM7_Global_Hardness_ev 3.416

PM7_Global_Softness_ev 0.2927400468384075

PM7_Chemical_Potential_ev -4.317

PM7_Electronigativity_ev 4.317

PM7_Back_Donation_Energy_ev -0.854

PM7_Electrophilicity_ev 2.727823331381733

OPENEYE_Name 1-[4-[[(2~{S},4~{R})-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-isopropyl-piperazine

SMILES c1cc(cc(c1C2(OCC(O2)COc3ccc(cc3)N4CCN(CC4)C(C)C)Cn5cncn5)Cl)Cl

Canonical_SMILES Clc1ccc(c(c1)Cl)[C@@]1(OC[C@H](O1)COc1ccc(cc1)N1CCN(CC1)C(C)C)Cn1cncn1

InChI 1/C26H31Cl2N5O3/c1-19(2)31-9-11-32(12-10-31)21-4-6-22(7-5-21)34-14-23-15-35-26(36-23,16-33-18-29-17-30-33)24-8-3-20(27)13-25(24)28/h3-8,13,17-19,23H,9-12,14-16H2,1-2H3

InChI_3D 1S/C26H31Cl2N5O3/c1-19(2)31-9-11-32(12-10-31)21-4-6-22(7-5-21)34-14-23-15-35-26(36-23,16-33-18-29-17-30-33)24-8-3-20(27)13-25(24)28/h3-8,13,17-19,23H,9-12,14-16H2,1-2H3/t23-,26-/m1/s1

AuxInfo 1/0/N:22,23,6,2,3,4,5,1,17,18,15,16,7,24,19,25,8,9,26,13,11,12,20,10,14,21,35,36,27,28,31,30,29,34,32,33/E:(1,2)(4,5)(6,7)(9,10)(11,12)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;;;s1;s2d3;s4d5;s6d7;s7d10;;;s15;s16;;s19;s10;;;s20;s21;s22s23;s8d9;d8;s9s25s28;s11s15s16;s17s18s26;s19s21;s20s21;s12s24;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;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;5.4225,-10.5563,0;3.9469,-9.8934,0;5.9422,-7.0104,0;.8674,-1.4976,0;.8674,-3.508,0;7.9374,-6.8105,0;6.3487,-6.0911,0;;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;.8674,4.2626,0;1.8674,3.2626,0;1.7334,-5.008,0;4.4087,-8.171,0;.8674,3.2626,0;4.4424,-10.762,0;5.5321,-9.5607,0;4.6156,-9.1494,0;.8674,-.4976,0;.8674,1.5126,0;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;5.7928,-10.8922,0;3.4497,-9.8401,0;-.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;1.3674,4.2626,0;.3674,4.2626,0;.8674,4.7626,0;1.8674,3.7626,0;1.8674,2.7626,0;2.3674,3.2626,0;1.4834,-5.441,0;1.9834,-4.575,0;4.8979,-8.0676,0;3.9195,-8.2745,0;.3674,3.2626,0;

Duplicates DB00251_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00251_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00251_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00251_p0.sdf

Formula	C₂₆H₃₁Cl₂N₅O₃
MW	532.47
InChIKey	BLSQLHNBWJLIBQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	71
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.56
logP	4.4656
PSA	64.88
MR	146.845
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-12.43839
PM7_Total_Energy_ev	-5960.06651
PM7_Electronic_Energy_ev	-54893.30727
PM7_Dipole_Debye	3.48732
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.733
PM7_LUMO_Energy_ev	-0.901
PM7_COSMO_Area_square_ang	521.36
PM7_COSMO_Volue_cubic_ang	621.26
PM7_Electron_Affinity_ev	0.901
PM7_Ionization_Energy_ev	7.733
PM7_Energy_Gap_ev	6.832
PM7_Global_Hardness_ev	3.416
PM7_Global_Softness_ev	0.2927400468384075
PM7_Chemical_Potential_ev	-4.317
PM7_Electronigativity_ev	4.317
PM7_Back_Donation_Energy_ev	-0.854
PM7_Electrophilicity_ev	2.727823331381733
OPENEYE_Name	1-[4-[[(2~{S},4~{R})-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-isopropyl-piperazine
SMILES	c1cc(cc(c1C2(OCC(O2)COc3ccc(cc3)N4CCN(CC4)C(C)C)Cn5cncn5)Cl)Cl
Canonical_SMILES	Clc1ccc(c(c1)Cl)[C@@]1(OC[C@H](O1)COc1ccc(cc1)N1CCN(CC1)C(C)C)Cn1cncn1
InChI	1/C26H31Cl2N5O3/c1-19(2)31-9-11-32(12-10-31)21-4-6-22(7-5-21)34-14-23-15-35-26(36-23,16-33-18-29-17-30-33)24-8-3-20(27)13-25(24)28/h3-8,13,17-19,23H,9-12,14-16H2,1-2H3
InChI_3D	1S/C26H31Cl2N5O3/c1-19(2)31-9-11-32(12-10-31)21-4-6-22(7-5-21)34-14-23-15-35-26(36-23,16-33-18-29-17-30-33)24-8-3-20(27)13-25(24)28/h3-8,13,17-19,23H,9-12,14-16H2,1-2H3/t23-,26-/m1/s1
AuxInfo	1/0/N:22,23,6,2,3,4,5,1,17,18,15,16,7,24,19,25,8,9,26,13,11,12,20,10,14,21,35,36,27,28,31,30,29,34,32,33/E:(1,2)(4,5)(6,7)(9,10)(11,12)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;;;s1;s2d3;s4d5;s6d7;s7d10;;;s15;s16;;s19;s10;;;s20;s21;s22s23;s8d9;d8;s9s25s28;s11s15s16;s17s18s26;s19s21;s20s21;s12s24;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;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;5.4225,-10.5563,0;3.9469,-9.8934,0;5.9422,-7.0104,0;.8674,-1.4976,0;.8674,-3.508,0;7.9374,-6.8105,0;6.3487,-6.0911,0;;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;.8674,4.2626,0;1.8674,3.2626,0;1.7334,-5.008,0;4.4087,-8.171,0;.8674,3.2626,0;4.4424,-10.762,0;5.5321,-9.5607,0;4.6156,-9.1494,0;.8674,-.4976,0;.8674,1.5126,0;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;5.7928,-10.8922,0;3.4497,-9.8401,0;-.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;1.3674,4.2626,0;.3674,4.2626,0;.8674,4.7626,0;1.8674,3.7626,0;1.8674,2.7626,0;2.3674,3.2626,0;1.4834,-5.441,0;1.9834,-4.575,0;4.8979,-8.0676,0;3.9195,-8.2745,0;.3674,3.2626,0;
Duplicates	DB00251_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00251_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00251_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00251_p0.sdf