CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12154_p0 (9894)

Formula C₂₆H₂₃F₄N₉O

MW 553.53

InChIKey KTBSXLIQKWEBRB-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 40

Number_Rings 6

Number_Bonds 68

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 10

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 0.92

logP 3.47948

PSA 119.62

MR 141.131

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.10451

PM7_Total_Energy_ev -7334.10024

PM7_Electronic_Energy_ev -63993.41707

PM7_Dipole_Debye 5.01808

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.035

PM7_LUMO_Energy_ev -1.587

PM7_COSMO_Area_square_ang 505.62

PM7_COSMO_Volue_cubic_ang 609.25

PM7_Electron_Affinity_ev 1.587

PM7_Ionization_Energy_ev 9.035

PM7_Energy_Gap_ev 7.448

PM7_Global_Hardness_ev 3.724

PM7_Global_Softness_ev 0.26852846401718583

PM7_Chemical_Potential_ev -5.311

PM7_Electronigativity_ev 5.311

PM7_Back_Donation_Energy_ev -0.931

PM7_Electrophilicity_ev 3.78715373254565

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-3-yl]acetonitrile

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

Canonical_SMILES N#CC[C@@]1(CN(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)/f/h33H

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)

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:63nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOFFFFHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-2.5207,5.7718,0;4.5063,.8689,0;;4.4896,-.1362,0;-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;5.3819,1.3519,0;6.241,.8401,0;-1.8258,.1969,0;6.2244,-.1649,0;-.9578,-1.3181,0;5.4109,3.1017,0;3.7019,5.138,0;2.8097,3.6501,0;4.564,4.6211,0;3.6717,3.1331,0;.2918,4.9641,0;.5128,3.5674,0;2.8291,4.6499,0;-.296,4.1552,0;-1.7117,5.184,0;7.0835,-.6767,0;-3.3297,6.3597,0;5.3486,-.6582,0;-2.3294,2.7386,0;-2.6938,-.311,0;-1.8258,-1.8147,0;0,-1.6294,0;-1.3248,2.7395,0;4.5533,3.616,0;1.1007,4.3763,0;6.2851,3.5873,0;7.1145,1.327,0;6.5718,-1.5358,0;7.5953,.1824,0;7.9426,-1.1884,0;4.0778,1.1266,0;.1545,.4755,0;4.0518,-.3777,0;-3.1093,1.6304,0;1.092,-.8146,0;-.5408,1.6322,0;-3.1265,-1.5674,0;3.3862,5.5257,0;4.0293,5.516,0;2.6304,3.1833,0;2.3189,3.746,0;4.7419,5.0884,0;5.0553,4.528,0;3.9852,2.7436,0;3.3433,2.7561,0;-.1127,5.258,0;.5857,5.3686,0;.9173,3.2735,0;.2189,3.1629,0;2.6655,5.1224,0;-1.4178,5.5884,0;-2.0057,4.7795,0;.1545,-2.1049,0;

Duplicates DB12154_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12154_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12154_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12154_p0.sdf

Formula	C₂₆H₂₃F₄N₉O
MW	553.53
InChIKey	KTBSXLIQKWEBRB-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	40
Number_Rings	6
Number_Bonds	68
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	10
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	0.92
logP	3.47948
PSA	119.62
MR	141.131
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.10451
PM7_Total_Energy_ev	-7334.10024
PM7_Electronic_Energy_ev	-63993.41707
PM7_Dipole_Debye	5.01808
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.035
PM7_LUMO_Energy_ev	-1.587
PM7_COSMO_Area_square_ang	505.62
PM7_COSMO_Volue_cubic_ang	609.25
PM7_Electron_Affinity_ev	1.587
PM7_Ionization_Energy_ev	9.035
PM7_Energy_Gap_ev	7.448
PM7_Global_Hardness_ev	3.724
PM7_Global_Softness_ev	0.26852846401718583
PM7_Chemical_Potential_ev	-5.311
PM7_Electronigativity_ev	5.311
PM7_Back_Donation_Energy_ev	-0.931
PM7_Electrophilicity_ev	3.78715373254565
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-3-yl]acetonitrile
SMILES	C(#N)CC1(CN(C1)C2CCN(CC2)C(=O)c3ccnc(c3F)C(F)(F)F)n4cc(cn4)c5c6cc[nH]c6ncn5
Canonical_SMILES	N#CC[C@@]1(CN(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)/f/h33H
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)
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:63nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOFFFFHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-2.5207,5.7718,0;4.5063,.8689,0;;4.4896,-.1362,0;-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;5.3819,1.3519,0;6.241,.8401,0;-1.8258,.1969,0;6.2244,-.1649,0;-.9578,-1.3181,0;5.4109,3.1017,0;3.7019,5.138,0;2.8097,3.6501,0;4.564,4.6211,0;3.6717,3.1331,0;.2918,4.9641,0;.5128,3.5674,0;2.8291,4.6499,0;-.296,4.1552,0;-1.7117,5.184,0;7.0835,-.6767,0;-3.3297,6.3597,0;5.3486,-.6582,0;-2.3294,2.7386,0;-2.6938,-.311,0;-1.8258,-1.8147,0;0,-1.6294,0;-1.3248,2.7395,0;4.5533,3.616,0;1.1007,4.3763,0;6.2851,3.5873,0;7.1145,1.327,0;6.5718,-1.5358,0;7.5953,.1824,0;7.9426,-1.1884,0;4.0778,1.1266,0;.1545,.4755,0;4.0518,-.3777,0;-3.1093,1.6304,0;1.092,-.8146,0;-.5408,1.6322,0;-3.1265,-1.5674,0;3.3862,5.5257,0;4.0293,5.516,0;2.6304,3.1833,0;2.3189,3.746,0;4.7419,5.0884,0;5.0553,4.528,0;3.9852,2.7436,0;3.3433,2.7561,0;-.1127,5.258,0;.5857,5.3686,0;.9173,3.2735,0;.2189,3.1629,0;2.6655,5.1224,0;-1.4178,5.5884,0;-2.0057,4.7795,0;.1545,-2.1049,0;
Duplicates	DB12154_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12154_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12154_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12154_p0.sdf