CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01218_s0_p7 (1428)

Formula C₂₆H₃₁Cl₂F₃NO

MW 501.44

InChIKey FOHHNHSLJDZUGQ-LSCGQIQXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 64

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 66

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 2

XLogP3 0

XLogP 8.77

logP 7.2272

PSA 24.67

MR 134.828

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.94859

PM7_Total_Energy_ev -6019.23287

PM7_Electronic_Energy_ev -52294.85995

PM7_Dipole_Debye 18.57664

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.538

PM7_LUMO_Energy_ev -4.123

PM7_COSMO_Area_square_ang 498.03

PM7_COSMO_Volue_cubic_ang 596.5

PM7_Electron_Affinity_ev 4.123

PM7_Ionization_Energy_ev 11.538

PM7_Energy_Gap_ev 7.415

PM7_Global_Hardness_ev 3.7075

PM7_Global_Softness_ev 0.26972353337828725

PM7_Chemical_Potential_ev -7.8305

PM7_Electronigativity_ev 7.8305

PM7_Back_Donation_Energy_ev -0.926875

PM7_Electrophilicity_ev 8.269282569116655

OPENEYE_Name dibutyl-[(3~{S})-3-[1,3-dichloro-6-(trifluoromethyl)-9-phenanthryl]-3-hydroxy-propyl]ammonium

SMILES c1cc(cc2c1c(cc3c2cc(cc3Cl)Cl)C(CC[NH+](CCCC)CCCC)O)C(F)(F)F

Canonical_SMILES CCCC[NH+](CC[C@@H](c1cc2c(Cl)cc(cc2c2c1ccc(c2)C(F)(F)F)Cl)O)CCCC

InChI 1/C26H30Cl2F3NO/c1-3-5-10-32(11-6-4-2)12-9-25(33)23-16-22-21(14-18(27)15-24(22)28)20-13-17(26(29,30)31)7-8-19(20)23/h7-8,13-16,25,33H,3-6,9-12H2,1-2H3/p+1/fC26H31Cl2F3NO/h32H/q+1

InChI_3D 1S/C26H30Cl2F3NO/c1-3-5-10-32(11-6-4-2)12-9-25(33)23-16-22-21(14-18(27)15-24(22)28)20-13-17(26(29,30)31)7-8-19(20)23/h7-8,13-16,25,33H,3-6,9-12H2,1-2H3/p+1/t25-/m0/s1

AuxInfo 1/1/N:15,16,17,18,19,20,2,1,21,22,23,24,3,5,6,4,11,13,7,8,10,9,12,14,25,26,32,33,29,30,31,27,28/E:(1,2)(3,4)(5,6)(10,11)(29,30,31)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCN+OFFFClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1;s3s7;d4;s5d8s9;s2d3;s4d7;d5s6;d6s9;;;s15;s16;s17;s18;;s19;s20;s21;s12s21;s11;s22s23s24;s25;s26;s26;s26;s13;s14;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s28;s27;/rC:.5098,.866,0;;1.5058,-.8814,0;3.0288,1.7326,0;3.5212,-.8973,0;5.0414,-.0275,0;1.5098,.8605,0;2.0078,-.0133,0;3.5288,.8513,0;3.0202,-.024,0;.4981,-.8737,0;2.0203,1.7335,0;4.5328,-.9029,0;4.5383,.8534,0;3.502,7.1929,0;-2.3278,7.3097,0;2.6343,6.6957,0;-1.4602,7.8069,0;1.7667,6.1984,0;-.963,6.9393,0;1.0259,3.4688,0;.8991,5.7012,0;-.4658,6.0717,0;.5287,4.3364,0;1.5231,2.6011,0;-.0076,-1.7364,0;.0315,5.204,0;2.3907,3.0983,0;.8552,-2.2421,0;-.8703,-1.2308,0;-.5132,-2.5992,0;5.0292,-1.771,0;5.0394,1.7188,0;.2628,1.3007,0;-.5,.0035,0;1.754,-1.3155,0;3.2806,2.1646,0;3.2694,-1.3293,0;5.5414,-.0294,0;3.7506,6.759,0;3.2534,7.6267,0;3.9358,7.4415,0;-2.5764,7.7435,0;-2.0792,6.8759,0;-2.7616,7.0611,0;2.3857,7.1295,0;2.883,6.2618,0;-1.0264,8.0555,0;-1.7088,8.2407,0;1.5181,6.6323,0;2.0153,5.7646,0;-1.3968,6.6907,0;-.5291,7.1879,0;.5921,3.2202,0;1.4597,3.7174,0;.6505,6.135,0;1.1477,5.2674,0;-.8996,5.823,0;-.0319,6.3203,0;.9625,4.585,0;.0949,4.0878,0;1.0893,2.3525,0;2.3923,3.5983,0;-.4024,4.9554,0;

Duplicates DB01218_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01218_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01218_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01218_s0_p7.sdf

Formula	C₂₆H₃₁Cl₂F₃NO
MW	501.44
InChIKey	FOHHNHSLJDZUGQ-LSCGQIQXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	64
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	66
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	2
XLogP3	0
XLogP	8.77
logP	7.2272
PSA	24.67
MR	134.828
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.94859
PM7_Total_Energy_ev	-6019.23287
PM7_Electronic_Energy_ev	-52294.85995
PM7_Dipole_Debye	18.57664
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.538
PM7_LUMO_Energy_ev	-4.123
PM7_COSMO_Area_square_ang	498.03
PM7_COSMO_Volue_cubic_ang	596.5
PM7_Electron_Affinity_ev	4.123
PM7_Ionization_Energy_ev	11.538
PM7_Energy_Gap_ev	7.415
PM7_Global_Hardness_ev	3.7075
PM7_Global_Softness_ev	0.26972353337828725
PM7_Chemical_Potential_ev	-7.8305
PM7_Electronigativity_ev	7.8305
PM7_Back_Donation_Energy_ev	-0.926875
PM7_Electrophilicity_ev	8.269282569116655
OPENEYE_Name	dibutyl-[(3~{S})-3-[1,3-dichloro-6-(trifluoromethyl)-9-phenanthryl]-3-hydroxy-propyl]ammonium
SMILES	c1cc(cc2c1c(cc3c2cc(cc3Cl)Cl)C(CC[NH+](CCCC)CCCC)O)C(F)(F)F
Canonical_SMILES	CCCC[NH+](CC[C@@H](c1cc2c(Cl)cc(cc2c2c1ccc(c2)C(F)(F)F)Cl)O)CCCC
InChI	1/C26H30Cl2F3NO/c1-3-5-10-32(11-6-4-2)12-9-25(33)23-16-22-21(14-18(27)15-24(22)28)20-13-17(26(29,30)31)7-8-19(20)23/h7-8,13-16,25,33H,3-6,9-12H2,1-2H3/p+1/fC26H31Cl2F3NO/h32H/q+1
InChI_3D	1S/C26H30Cl2F3NO/c1-3-5-10-32(11-6-4-2)12-9-25(33)23-16-22-21(14-18(27)15-24(22)28)20-13-17(26(29,30)31)7-8-19(20)23/h7-8,13-16,25,33H,3-6,9-12H2,1-2H3/p+1/t25-/m0/s1
AuxInfo	1/1/N:15,16,17,18,19,20,2,1,21,22,23,24,3,5,6,4,11,13,7,8,10,9,12,14,25,26,32,33,29,30,31,27,28/E:(1,2)(3,4)(5,6)(10,11)(29,30,31)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCN+OFFFClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1;s3s7;d4;s5d8s9;s2d3;s4d7;d5s6;d6s9;;;s15;s16;s17;s18;;s19;s20;s21;s12s21;s11;s22s23s24;s25;s26;s26;s26;s13;s14;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s28;s27;/rC:.5098,.866,0;;1.5058,-.8814,0;3.0288,1.7326,0;3.5212,-.8973,0;5.0414,-.0275,0;1.5098,.8605,0;2.0078,-.0133,0;3.5288,.8513,0;3.0202,-.024,0;.4981,-.8737,0;2.0203,1.7335,0;4.5328,-.9029,0;4.5383,.8534,0;3.502,7.1929,0;-2.3278,7.3097,0;2.6343,6.6957,0;-1.4602,7.8069,0;1.7667,6.1984,0;-.963,6.9393,0;1.0259,3.4688,0;.8991,5.7012,0;-.4658,6.0717,0;.5287,4.3364,0;1.5231,2.6011,0;-.0076,-1.7364,0;.0315,5.204,0;2.3907,3.0983,0;.8552,-2.2421,0;-.8703,-1.2308,0;-.5132,-2.5992,0;5.0292,-1.771,0;5.0394,1.7188,0;.2628,1.3007,0;-.5,.0035,0;1.754,-1.3155,0;3.2806,2.1646,0;3.2694,-1.3293,0;5.5414,-.0294,0;3.7506,6.759,0;3.2534,7.6267,0;3.9358,7.4415,0;-2.5764,7.7435,0;-2.0792,6.8759,0;-2.7616,7.0611,0;2.3857,7.1295,0;2.883,6.2618,0;-1.0264,8.0555,0;-1.7088,8.2407,0;1.5181,6.6323,0;2.0153,5.7646,0;-1.3968,6.6907,0;-.5291,7.1879,0;.5921,3.2202,0;1.4597,3.7174,0;.6505,6.135,0;1.1477,5.2674,0;-.8996,5.823,0;-.0319,6.3203,0;.9625,4.585,0;.0949,4.0878,0;1.0893,2.3525,0;2.3923,3.5983,0;-.4024,4.9554,0;
Duplicates	DB01218_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01218_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01218_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01218_s0_p7.sdf