CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12154_p7 (9895)

Formula C₂₆H₂₄F₄N₉O

MW 554.54

InChIKey KTBSXLIQKWEBRB-IYTXAAPJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 64

Number_Heavy_Atoms 40

Number_Rings 6

Number_Bonds 69

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 0.92

logP 3.69368

PSA 120.82

MR 142.094

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 128.48933

PM7_Total_Energy_ev -7340.93018

PM7_Electronic_Energy_ev -64980.16257

PM7_Dipole_Debye 8.81434

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.208

PM7_LUMO_Energy_ev -3.919

PM7_COSMO_Area_square_ang 502.42

PM7_COSMO_Volue_cubic_ang 609.44

PM7_Electron_Affinity_ev 3.919

PM7_Ionization_Energy_ev 11.208

PM7_Energy_Gap_ev 7.289

PM7_Global_Hardness_ev 3.6445

PM7_Global_Softness_ev 0.27438606118809167

PM7_Chemical_Potential_ev -7.5635

PM7_Electronigativity_ev 7.5635

PM7_Back_Donation_Energy_ev -0.911125

PM7_Electrophilicity_ev 7.848337529153519

OPENEYE_Name 2-[1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]-4-piperidyl]-3-[4-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-ium-3-yl]acetonitrile

SMILES C(#N)CC1(C[NH+](C1)C2CCN(CC2)C(=O)c3ccnc(c3F)C(F)(F)F)n4cc(cn4)c5c6cc[nH]c6ncn5

Canonical_SMILES N#CC[C@@]1(C[N@@H+](C1)C1CCN(CC1)C(=O)c1ccnc(c1F)C(F)(F)F)n1ncc(c1)c1ncnc2c1cc[nH]2

InChI 1/C26H23F4N9O/c27-20-18(1-7-32-22(20)26(28,29)30)24(40)37-9-3-17(4-10-37)38-13-25(14-38,5-6-31)39-12-16(11-36-39)21-19-2-8-33-23(19)35-15-34-21/h1-2,7-8,11-12,15,17H,3-5,9-10,13-14H2,(H,33,34,35)/p+1/fC26H24F4N9O/h33,38H/q+1

InChI_3D 1S/C26H23F4N9O/c27-20-18(1-7-32-22(20)26(28,29)30)24(40)37-9-3-17(4-10-37)38-13-25(14-38,5-6-31)39-12-16(11-36-39)21-19-2-8-33-23(19)35-15-34-21/h1-2,7-8,11-12,15,17H,3-5,9-10,13-14H2,(H,33,34,35)/p+1

AuxInfo 1/1/N:2,3,17,18,25,1,4,6,19,20,5,7,21,22,8,10,23,11,9,12,13,14,15,16,24,26,37,38,39,40,27,28,32,30,31,29,34,35,33,36/E:(3,4)(9,10)(13,14)(28,29,30)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNN+OFFFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;;d3;;;s3;s5d7;s2;d11;d9s10;s12;s9;s11;;;s17;s18;;;s17s18;s21s22;s1s24;s14;t1;s4d14;d5;d8s13;s8d15;s6s15;s7s24s29;s16s19s20;s21s22s23;d16;s12;s26;s26;s26;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s25;s25;s32;s35;/rC:-2.5207,5.7718,0;5.9889,4.3043,0;;6.6878,3.5819,0;-2.634,1.7857,0;.592,-.8146,0;-1.0163,1.7866,0;-2.6938,-1.3168,0;-.9578,-.311,0;-1.8258,1.1969,0;6.2665,5.2651,0;7.2359,5.5106,0;-1.8258,.1969,0;7.9348,4.7882,0;-.9578,-1.3181,0;5.0497,6.5228,0;2.4014,6.7543,0;2.8226,5.0712,0;3.3765,6.9983,0;3.7978,5.3153,0;.2918,4.9641,0;.5128,3.5674,0;2.1294,5.792,0;-.296,4.1552,0;-1.7117,5.184,0;8.9042,5.0338,0;-3.3297,6.3597,0;7.6643,3.8201,0;-2.3294,2.7386,0;-2.6938,-.311,0;-1.8258,-1.8147,0;0,-1.6294,0;-1.3248,2.7395,0;4.0797,6.2801,0;1.1007,4.3763,0;5.3245,7.4843,0;7.5093,6.4725,0;9.1498,4.0645,0;8.6585,6.0032,0;9.8735,5.2795,0;5.5037,4.1836,0;.1545,.4755,0;6.549,3.1015,0;-3.1093,1.6304,0;1.092,-.8146,0;-.5408,1.6322,0;-3.1265,-1.5674,0;1.904,6.8052,0;2.3656,7.253,0;3.026,4.6144,0;2.4078,4.7921,0;3.1719,7.4545,0;3.7897,7.2799,0;4.2949,5.2615,0;3.8321,4.8164,0;-.1127,5.258,0;.5857,5.3686,0;.9173,3.2735,0;.2189,3.1629,0;1.6796,6.0103,0;-1.4178,5.5884,0;-2.0057,4.7795,0;.1545,-2.1049,0;1.5051,4.0824,0;

Duplicates DB12154_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12154_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12154_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12154_p7.sdf

Formula	C₂₆H₂₄F₄N₉O
MW	554.54
InChIKey	KTBSXLIQKWEBRB-IYTXAAPJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	64
Number_Heavy_Atoms	40
Number_Rings	6
Number_Bonds	69
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	0.92
logP	3.69368
PSA	120.82
MR	142.094
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	128.48933
PM7_Total_Energy_ev	-7340.93018
PM7_Electronic_Energy_ev	-64980.16257
PM7_Dipole_Debye	8.81434
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.208
PM7_LUMO_Energy_ev	-3.919
PM7_COSMO_Area_square_ang	502.42
PM7_COSMO_Volue_cubic_ang	609.44
PM7_Electron_Affinity_ev	3.919
PM7_Ionization_Energy_ev	11.208
PM7_Energy_Gap_ev	7.289
PM7_Global_Hardness_ev	3.6445
PM7_Global_Softness_ev	0.27438606118809167
PM7_Chemical_Potential_ev	-7.5635
PM7_Electronigativity_ev	7.5635
PM7_Back_Donation_Energy_ev	-0.911125
PM7_Electrophilicity_ev	7.848337529153519
OPENEYE_Name	2-[1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]-4-piperidyl]-3-[4-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-ium-3-yl]acetonitrile
SMILES	C(#N)CC1(C[NH+](C1)C2CCN(CC2)C(=O)c3ccnc(c3F)C(F)(F)F)n4cc(cn4)c5c6cc[nH]c6ncn5
Canonical_SMILES	N#CC[C@@]1(C[N@@H+](C1)C1CCN(CC1)C(=O)c1ccnc(c1F)C(F)(F)F)n1ncc(c1)c1ncnc2c1cc[nH]2
InChI	1/C26H23F4N9O/c27-20-18(1-7-32-22(20)26(28,29)30)24(40)37-9-3-17(4-10-37)38-13-25(14-38,5-6-31)39-12-16(11-36-39)21-19-2-8-33-23(19)35-15-34-21/h1-2,7-8,11-12,15,17H,3-5,9-10,13-14H2,(H,33,34,35)/p+1/fC26H24F4N9O/h33,38H/q+1
InChI_3D	1S/C26H23F4N9O/c27-20-18(1-7-32-22(20)26(28,29)30)24(40)37-9-3-17(4-10-37)38-13-25(14-38,5-6-31)39-12-16(11-36-39)21-19-2-8-33-23(19)35-15-34-21/h1-2,7-8,11-12,15,17H,3-5,9-10,13-14H2,(H,33,34,35)/p+1
AuxInfo	1/1/N:2,3,17,18,25,1,4,6,19,20,5,7,21,22,8,10,23,11,9,12,13,14,15,16,24,26,37,38,39,40,27,28,32,30,31,29,34,35,33,36/E:(3,4)(9,10)(13,14)(28,29,30)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNN+OFFFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;;d3;;;s3;s5d7;s2;d11;d9s10;s12;s9;s11;;;s17;s18;;;s17s18;s21s22;s1s24;s14;t1;s4d14;d5;d8s13;s8d15;s6s15;s7s24s29;s16s19s20;s21s22s23;d16;s12;s26;s26;s26;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s25;s25;s32;s35;/rC:-2.5207,5.7718,0;5.9889,4.3043,0;;6.6878,3.5819,0;-2.634,1.7857,0;.592,-.8146,0;-1.0163,1.7866,0;-2.6938,-1.3168,0;-.9578,-.311,0;-1.8258,1.1969,0;6.2665,5.2651,0;7.2359,5.5106,0;-1.8258,.1969,0;7.9348,4.7882,0;-.9578,-1.3181,0;5.0497,6.5228,0;2.4014,6.7543,0;2.8226,5.0712,0;3.3765,6.9983,0;3.7978,5.3153,0;.2918,4.9641,0;.5128,3.5674,0;2.1294,5.792,0;-.296,4.1552,0;-1.7117,5.184,0;8.9042,5.0338,0;-3.3297,6.3597,0;7.6643,3.8201,0;-2.3294,2.7386,0;-2.6938,-.311,0;-1.8258,-1.8147,0;0,-1.6294,0;-1.3248,2.7395,0;4.0797,6.2801,0;1.1007,4.3763,0;5.3245,7.4843,0;7.5093,6.4725,0;9.1498,4.0645,0;8.6585,6.0032,0;9.8735,5.2795,0;5.5037,4.1836,0;.1545,.4755,0;6.549,3.1015,0;-3.1093,1.6304,0;1.092,-.8146,0;-.5408,1.6322,0;-3.1265,-1.5674,0;1.904,6.8052,0;2.3656,7.253,0;3.026,4.6144,0;2.4078,4.7921,0;3.1719,7.4545,0;3.7897,7.2799,0;4.2949,5.2615,0;3.8321,4.8164,0;-.1127,5.258,0;.5857,5.3686,0;.9173,3.2735,0;.2189,3.1629,0;1.6796,6.0103,0;-1.4178,5.5884,0;-2.0057,4.7795,0;.1545,-2.1049,0;1.5051,4.0824,0;
Duplicates	DB12154_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12154_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12154_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12154_p7.sdf