CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00251_p7 (202)

Formula C₂₆H₃₂Cl₂N₅O₃

MW 533.48

InChIKey BLSQLHNBWJLIBQ-NGVUNFRONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 68

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 72

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.56

logP 4.6798

PSA 66.08

MR 147.808

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 126.35115

PM7_Total_Energy_ev -5967.35807

PM7_Electronic_Energy_ev -55673.1413

PM7_Dipole_Debye 36.58479

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.765

PM7_LUMO_Energy_ev -3.71

PM7_COSMO_Area_square_ang 520.49

PM7_COSMO_Volue_cubic_ang 626.16

PM7_Electron_Affinity_ev 3.71

PM7_Ionization_Energy_ev 10.765

PM7_Energy_Gap_ev 7.055

PM7_Global_Hardness_ev 3.5275

PM7_Global_Softness_ev 0.28348688873139616

PM7_Chemical_Potential_ev -7.2375

PM7_Electronigativity_ev 7.2375

PM7_Back_Donation_Energy_ev -0.881875

PM7_Electrophilicity_ev 7.424720942593905

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-piperazin-4-ium

SMILES c1cc(cc(c1C2(OCC(O2)COc3ccc(cc3)N4CC[NH+](CC4)C(C)C)Cn5cncn5)Cl)Cl

Canonical_SMILES Clc1ccc(c(c1)Cl)[C@@]1(OC[C@H](O1)COc1ccc(cc1)N1CC[N@H+](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/p+1/fC26H32Cl2N5O3/h31H/q+1

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/p+1/t23-,26-/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s31;/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;-.9043,3.6158,0;.5047,3.4953,0;1.7334,-5.008,0;4.4087,-8.171,0;-.2601,2.851,0;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;-.5219,3.9379,0;-1.2867,3.2937,0;-1.2265,3.9982,0;.1826,3.8777,0;.8269,3.1129,0;.8871,3.8174,0;1.4834,-5.441,0;1.9834,-4.575,0;4.8979,-8.0676,0;3.9195,-8.2745,0;-.6425,2.5289,0;1.1895,1.895,0;

Duplicates DB00251_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00251_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00251_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00251_p7.sdf

Formula	C₂₆H₃₂Cl₂N₅O₃
MW	533.48
InChIKey	BLSQLHNBWJLIBQ-NGVUNFRONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	68
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	72
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.56
logP	4.6798
PSA	66.08
MR	147.808
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	126.35115
PM7_Total_Energy_ev	-5967.35807
PM7_Electronic_Energy_ev	-55673.1413
PM7_Dipole_Debye	36.58479
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.765
PM7_LUMO_Energy_ev	-3.71
PM7_COSMO_Area_square_ang	520.49
PM7_COSMO_Volue_cubic_ang	626.16
PM7_Electron_Affinity_ev	3.71
PM7_Ionization_Energy_ev	10.765
PM7_Energy_Gap_ev	7.055
PM7_Global_Hardness_ev	3.5275
PM7_Global_Softness_ev	0.28348688873139616
PM7_Chemical_Potential_ev	-7.2375
PM7_Electronigativity_ev	7.2375
PM7_Back_Donation_Energy_ev	-0.881875
PM7_Electrophilicity_ev	7.424720942593905
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-piperazin-4-ium
SMILES	c1cc(cc(c1C2(OCC(O2)COc3ccc(cc3)N4CC[NH+](CC4)C(C)C)Cn5cncn5)Cl)Cl
Canonical_SMILES	Clc1ccc(c(c1)Cl)[C@@]1(OC[C@H](O1)COc1ccc(cc1)N1CC[N@H+](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/p+1/fC26H32Cl2N5O3/h31H/q+1
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/p+1/t23-,26-/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s31;/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;-.9043,3.6158,0;.5047,3.4953,0;1.7334,-5.008,0;4.4087,-8.171,0;-.2601,2.851,0;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;-.5219,3.9379,0;-1.2867,3.2937,0;-1.2265,3.9982,0;.1826,3.8777,0;.8269,3.1129,0;.8871,3.8174,0;1.4834,-5.441,0;1.9834,-4.575,0;4.8979,-8.0676,0;3.9195,-8.2745,0;-.6425,2.5289,0;1.1895,1.895,0;
Duplicates	DB00251_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00251_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00251_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00251_p7.sdf