CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12122_p7 (9860)

Formula C₂₇H₃₂F₆N₃O

MW 528.57

InChIKey HUTHJVYJUPXHDF-CJKLZFITNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 69

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 72

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 5.38

logP 5.584

PSA 27.99

MR 137.036

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -142.87736

PM7_Total_Energy_ev -7390.06283

PM7_Electronic_Energy_ev -61831.78984

PM7_Dipole_Debye 20.00651

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.314

PM7_LUMO_Energy_ev -3.949

PM7_COSMO_Area_square_ang 521.29

PM7_COSMO_Volue_cubic_ang 621.83

PM7_Electron_Affinity_ev 3.949

PM7_Ionization_Energy_ev 12.314

PM7_Energy_Gap_ev 8.365

PM7_Global_Hardness_ev 4.1825

PM7_Global_Softness_ev 0.2390914524805738

PM7_Chemical_Potential_ev -8.1315

PM7_Electronigativity_ev 8.1315

PM7_Back_Donation_Energy_ev -1.045625

PM7_Electrophilicity_ev 7.904517901972505

OPENEYE_Name (2~{S})-~{N}-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(cyclopropylmethyl)piperazin-1-ium-1-yl]-~{N}-methyl-2-phenyl-acetamide

SMILES c1ccc(cc1)C(C(=O)N(C)CCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)[NH+]3CCN(CC3)CC4CC4

Canonical_SMILES O=C([C@@H]([NH+]1CCN(CC1)CC1CC1)c1ccccc1)N(CCc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C

InChI 1/C27H31F6N3O/c1-34(10-9-20-15-22(26(28,29)30)17-23(16-20)27(31,32)33)25(37)24(21-5-3-2-4-6-21)36-13-11-35(12-14-36)18-19-7-8-19/h2-6,15-17,19,24H,7-14,18H2,1H3/p+1/fC27H32F6N3O/h36H/q+1

InChI_3D 1S/C27H31F6N3O/c1-34(10-9-20-15-22(26(28,29)30)17-23(16-20)27(31,32)33)25(37)24(21-5-3-2-4-6-21)36-13-11-35(12-14-36)18-19-7-8-19/h2-6,15-17,19,24H,7-14,18H2,1H3/p+1/t24-/m0/s1

AuxInfo 1/1/N:21,1,2,3,4,5,14,15,22,24,16,17,18,19,6,7,8,23,20,10,9,11,12,25,13,26,27,32,33,34,35,36,37,30,28,29,31/E:(3,4)(5,6)(7,8)(11,12)(13,14)(15,16)(22,23)(26,27)(28,29,30,31,32,33)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d4s5;d6s7;s6d8;d7s8;;;s14;;;s16;s17;s14s15;;s10;s20;s22;s9s13;s11;s12;s16s17s23;s18s19s25;s13s21s24;d13;s26;s26;s26;s27;s27;s27;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s29;/rC:2.6159,5.2737,0;2.7943,4.2897,0;1.6765,5.6166,0;2.0255,3.6421,0;.9077,4.969,0;-2.2662,-.1465,0;-3.8988,.4413,0;-3.5917,-1.2663,0;1.0784,3.9785,0;-2.9094,.6192,0;-2.6024,-1.0884,0;-4.2449,-.5023,0;-.9043,3.6158,0;1.8539,-3.4223,0;1.2114,-4.1886,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-3.2476,0;-2.5331,4.2051,0;-2.5692,1.5596,0;.8674,-1.4976,0;-2.229,2.4999,0;-.2601,2.851,0;-1.9559,-1.8513,0;-5.2291,-.6793,0;.8674,-.4976,0;.8674,1.5126,0;-1.8888,3.4403,0;-.5641,4.5562,0;-2.7188,-2.4978,0;-1.193,-1.2048,0;-1.3094,-2.6143,0;-5.4061,.3049,0;-5.0522,-1.6635,0;-6.2133,-.8563,0;2.9983,5.5958,0;3.2647,4.1203,0;1.5895,6.109,0;2.1148,3.1501,0;.4381,5.1405,0;-1.7741,-.0581,0;-4.2203,.8242,0;-3.7597,-1.7372,0;2.2869,-3.6723,0;2.0251,-2.9525,0;.7787,-4.439,0;1.5331,-4.5714,0;-.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;.3751,-3.3348,0;-2.1507,4.5272,0;-2.8552,4.5875,0;-2.9155,3.8829,0;-2.099,1.3895,0;-3.0394,1.7297,0;.3674,-1.4976,0;1.3674,-1.4976,0;-1.7588,2.3298,0;-2.6992,2.67,0;-.6425,2.5289,0;1.1895,1.895,0;

Duplicates DB12122_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12122_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12122_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12122_p7.sdf

Formula	C₂₇H₃₂F₆N₃O
MW	528.57
InChIKey	HUTHJVYJUPXHDF-CJKLZFITNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	69
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	72
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	5.38
logP	5.584
PSA	27.99
MR	137.036
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-142.87736
PM7_Total_Energy_ev	-7390.06283
PM7_Electronic_Energy_ev	-61831.78984
PM7_Dipole_Debye	20.00651
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.314
PM7_LUMO_Energy_ev	-3.949
PM7_COSMO_Area_square_ang	521.29
PM7_COSMO_Volue_cubic_ang	621.83
PM7_Electron_Affinity_ev	3.949
PM7_Ionization_Energy_ev	12.314
PM7_Energy_Gap_ev	8.365
PM7_Global_Hardness_ev	4.1825
PM7_Global_Softness_ev	0.2390914524805738
PM7_Chemical_Potential_ev	-8.1315
PM7_Electronigativity_ev	8.1315
PM7_Back_Donation_Energy_ev	-1.045625
PM7_Electrophilicity_ev	7.904517901972505
OPENEYE_Name	(2~{S})-~{N}-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(cyclopropylmethyl)piperazin-1-ium-1-yl]-~{N}-methyl-2-phenyl-acetamide
SMILES	c1ccc(cc1)C(C(=O)N(C)CCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)[NH+]3CCN(CC3)CC4CC4
Canonical_SMILES	O=C([C@@H]([NH+]1CCN(CC1)CC1CC1)c1ccccc1)N(CCc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C
InChI	1/C27H31F6N3O/c1-34(10-9-20-15-22(26(28,29)30)17-23(16-20)27(31,32)33)25(37)24(21-5-3-2-4-6-21)36-13-11-35(12-14-36)18-19-7-8-19/h2-6,15-17,19,24H,7-14,18H2,1H3/p+1/fC27H32F6N3O/h36H/q+1
InChI_3D	1S/C27H31F6N3O/c1-34(10-9-20-15-22(26(28,29)30)17-23(16-20)27(31,32)33)25(37)24(21-5-3-2-4-6-21)36-13-11-35(12-14-36)18-19-7-8-19/h2-6,15-17,19,24H,7-14,18H2,1H3/p+1/t24-/m0/s1
AuxInfo	1/1/N:21,1,2,3,4,5,14,15,22,24,16,17,18,19,6,7,8,23,20,10,9,11,12,25,13,26,27,32,33,34,35,36,37,30,28,29,31/E:(3,4)(5,6)(7,8)(11,12)(13,14)(15,16)(22,23)(26,27)(28,29,30,31,32,33)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d4s5;d6s7;s6d8;d7s8;;;s14;;;s16;s17;s14s15;;s10;s20;s22;s9s13;s11;s12;s16s17s23;s18s19s25;s13s21s24;d13;s26;s26;s26;s27;s27;s27;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s29;/rC:2.6159,5.2737,0;2.7943,4.2897,0;1.6765,5.6166,0;2.0255,3.6421,0;.9077,4.969,0;-2.2662,-.1465,0;-3.8988,.4413,0;-3.5917,-1.2663,0;1.0784,3.9785,0;-2.9094,.6192,0;-2.6024,-1.0884,0;-4.2449,-.5023,0;-.9043,3.6158,0;1.8539,-3.4223,0;1.2114,-4.1886,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-3.2476,0;-2.5331,4.2051,0;-2.5692,1.5596,0;.8674,-1.4976,0;-2.229,2.4999,0;-.2601,2.851,0;-1.9559,-1.8513,0;-5.2291,-.6793,0;.8674,-.4976,0;.8674,1.5126,0;-1.8888,3.4403,0;-.5641,4.5562,0;-2.7188,-2.4978,0;-1.193,-1.2048,0;-1.3094,-2.6143,0;-5.4061,.3049,0;-5.0522,-1.6635,0;-6.2133,-.8563,0;2.9983,5.5958,0;3.2647,4.1203,0;1.5895,6.109,0;2.1148,3.1501,0;.4381,5.1405,0;-1.7741,-.0581,0;-4.2203,.8242,0;-3.7597,-1.7372,0;2.2869,-3.6723,0;2.0251,-2.9525,0;.7787,-4.439,0;1.5331,-4.5714,0;-.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;.3751,-3.3348,0;-2.1507,4.5272,0;-2.8552,4.5875,0;-2.9155,3.8829,0;-2.099,1.3895,0;-3.0394,1.7297,0;.3674,-1.4976,0;1.3674,-1.4976,0;-1.7588,2.3298,0;-2.6992,2.67,0;-.6425,2.5289,0;1.1895,1.895,0;
Duplicates	DB12122_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12122_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12122_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12122_p7.sdf