CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13059 (10822)

Formula C₂₃H₂₅F₃N₆O₂

MW 474.49

InChIKey RYYNGWLOYLRZLK-IYGFCSSANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 63

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.6

logP 4.5325

PSA 99.25

MR 122.749

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -134.59373

PM7_Total_Energy_ev -6266.75291

PM7_Electronic_Energy_ev -53405.91959

PM7_Dipole_Debye 3.63101

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.994

PM7_LUMO_Energy_ev -1.059

PM7_COSMO_Area_square_ang 449.09

PM7_COSMO_Volue_cubic_ang 540.73

PM7_Electron_Affinity_ev 1.059

PM7_Ionization_Energy_ev 8.994

PM7_Energy_Gap_ev 7.935

PM7_Global_Hardness_ev 3.9675

PM7_Global_Softness_ev 0.2520478890989288

PM7_Chemical_Potential_ev -5.0265

PM7_Electronigativity_ev 5.0265

PM7_Back_Donation_Energy_ev -0.991875

PM7_Electrophilicity_ev 3.1840834593572778

OPENEYE_Name ~{N}-[2-[(1~{R},8~{S})-4-[[4-(cyclobutylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-11-azatricyclo[6.2.1.0^{2,7}]undeca-2(7),3,5-trien-11-yl]-2-oxo-ethyl]acetamide

SMILES c1cc(cc2c1C3CCC2N3C(=O)CNC(=O)C)Nc4ncc(c(n4)NC5CCC5)C(F)(F)F

Canonical_SMILES CC(=O)NCC(=O)N1[C@H]2CC[C@@H]1c1c2ccc(c1)Nc1ncc(c(n1)NC1CCC1)C(F)(F)F

InChI 1/C23H25F3N6O2/c1-12(33)27-11-20(34)32-18-7-8-19(32)16-9-14(5-6-15(16)18)30-22-28-10-17(23(24,25)26)21(31-22)29-13-3-2-4-13/h5-6,9-10,13,18-19H,2-4,7-8,11H2,1H3,(H,27,33)(H2,28,29,30,31)/f/h27,29-30H

InChI_3D 1S/C23H25F3N6O2/c1-12(33)27-11-20(34)32-18-7-8-19(32)16-9-14(5-6-15(16)18)30-22-28-10-17(23(24,25)26)21(31-22)29-13-3-2-4-13/h5-6,9-10,13,18-19H,2-4,7-8,11H2,1H3,(H,27,33)(H2,28,29,30,31)/t18-,19+/m0/s1

AuxInfo 1/1/N:21,13,16,17,2,1,14,15,3,4,22,12,20,8,5,6,7,18,19,11,9,10,23,32,33,34,29,24,28,27,25,26,31,30/E:(3,4)(24,25,26)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFFFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s3d5;d4;s2d3;s7;;;;;;s14;s13;s13;s5s14;s6s15;s16s17;s12;s11;s7;s4d10;d9s10;s11s18s19;s8s10;s9s20;s12s22;d11;d12;s23;s23;s23;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s21;s21;s22;s22;s27;s28;s29;/rC:-.875,-.5021,0;;-.8752,1.517,0;.0056,4.0144,0;-1.7445,-.0001,0;-1.7446,1.0093,0;.878,4.5136,0;-.0001,1.0095,0;1.7407,4.0079,0;.8673,2.5087,0;-4.9126,.4816,0;-5.4174,3.0787,0;4.8401,4.3622,0;-3.4818,.0029,0;-3.4801,1.0123,0;3.976,4.8654,0;4.3368,3.498,0;-2.6219,-.51,0;-2.6108,1.509,0;3.4727,4.0013,0;-5.919,3.9438,0;-5.4142,1.3467,0;.8871,6.2636,0;-.004,3.0095,0;1.7397,3.0079,0;-3.1626,.4848,0;.8664,1.5087,0;2.6086,4.5046,0;-5.9158,2.2118,0;-5.411,-.3854,0;-4.4174,3.0806,0;1.8871,6.2584,0;-.1129,6.2688,0;.8923,7.2636,0;-.8757,-1.0021,0;.4327,-.2506,0;-.876,2.017,0;-.4257,4.2673,0;5.2722,4.1105,0;5.0918,4.7942,0;-3.6575,-.4652,0;-3.9737,.0926,0;-3.9727,.9268,0;-3.6494,1.4828,0;4.2277,5.2975,0;3.544,5.1171,0;4.0852,3.066,0;4.7689,3.2464,0;-2.6247,-1.01,0;-2.6098,2.009,0;3.2211,3.5693,0;-5.4864,4.1946,0;-6.3515,3.693,0;-6.1698,4.3764,0;-4.9816,1.5975,0;-5.8467,1.0959,0;1.2992,1.2583,0;2.6105,5.0046,0;-6.4158,2.2109,0;

Duplicates DB13059

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13059.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13059.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13059.sdf

Formula	C₂₃H₂₅F₃N₆O₂
MW	474.49
InChIKey	RYYNGWLOYLRZLK-IYGFCSSANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	63
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.6
logP	4.5325
PSA	99.25
MR	122.749
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-134.59373
PM7_Total_Energy_ev	-6266.75291
PM7_Electronic_Energy_ev	-53405.91959
PM7_Dipole_Debye	3.63101
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.994
PM7_LUMO_Energy_ev	-1.059
PM7_COSMO_Area_square_ang	449.09
PM7_COSMO_Volue_cubic_ang	540.73
PM7_Electron_Affinity_ev	1.059
PM7_Ionization_Energy_ev	8.994
PM7_Energy_Gap_ev	7.935
PM7_Global_Hardness_ev	3.9675
PM7_Global_Softness_ev	0.2520478890989288
PM7_Chemical_Potential_ev	-5.0265
PM7_Electronigativity_ev	5.0265
PM7_Back_Donation_Energy_ev	-0.991875
PM7_Electrophilicity_ev	3.1840834593572778
OPENEYE_Name	~{N}-[2-[(1~{R},8~{S})-4-[[4-(cyclobutylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-11-azatricyclo[6.2.1.0^{2,7}]undeca-2(7),3,5-trien-11-yl]-2-oxo-ethyl]acetamide
SMILES	c1cc(cc2c1C3CCC2N3C(=O)CNC(=O)C)Nc4ncc(c(n4)NC5CCC5)C(F)(F)F
Canonical_SMILES	CC(=O)NCC(=O)N1[C@H]2CC[C@@H]1c1c2ccc(c1)Nc1ncc(c(n1)NC1CCC1)C(F)(F)F
InChI	1/C23H25F3N6O2/c1-12(33)27-11-20(34)32-18-7-8-19(32)16-9-14(5-6-15(16)18)30-22-28-10-17(23(24,25)26)21(31-22)29-13-3-2-4-13/h5-6,9-10,13,18-19H,2-4,7-8,11H2,1H3,(H,27,33)(H2,28,29,30,31)/f/h27,29-30H
InChI_3D	1S/C23H25F3N6O2/c1-12(33)27-11-20(34)32-18-7-8-19(32)16-9-14(5-6-15(16)18)30-22-28-10-17(23(24,25)26)21(31-22)29-13-3-2-4-13/h5-6,9-10,13,18-19H,2-4,7-8,11H2,1H3,(H,27,33)(H2,28,29,30,31)/t18-,19+/m0/s1
AuxInfo	1/1/N:21,13,16,17,2,1,14,15,3,4,22,12,20,8,5,6,7,18,19,11,9,10,23,32,33,34,29,24,28,27,25,26,31,30/E:(3,4)(24,25,26)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFFFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s3d5;d4;s2d3;s7;;;;;;s14;s13;s13;s5s14;s6s15;s16s17;s12;s11;s7;s4d10;d9s10;s11s18s19;s8s10;s9s20;s12s22;d11;d12;s23;s23;s23;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s21;s21;s22;s22;s27;s28;s29;/rC:-.875,-.5021,0;;-.8752,1.517,0;.0056,4.0144,0;-1.7445,-.0001,0;-1.7446,1.0093,0;.878,4.5136,0;-.0001,1.0095,0;1.7407,4.0079,0;.8673,2.5087,0;-4.9126,.4816,0;-5.4174,3.0787,0;4.8401,4.3622,0;-3.4818,.0029,0;-3.4801,1.0123,0;3.976,4.8654,0;4.3368,3.498,0;-2.6219,-.51,0;-2.6108,1.509,0;3.4727,4.0013,0;-5.919,3.9438,0;-5.4142,1.3467,0;.8871,6.2636,0;-.004,3.0095,0;1.7397,3.0079,0;-3.1626,.4848,0;.8664,1.5087,0;2.6086,4.5046,0;-5.9158,2.2118,0;-5.411,-.3854,0;-4.4174,3.0806,0;1.8871,6.2584,0;-.1129,6.2688,0;.8923,7.2636,0;-.8757,-1.0021,0;.4327,-.2506,0;-.876,2.017,0;-.4257,4.2673,0;5.2722,4.1105,0;5.0918,4.7942,0;-3.6575,-.4652,0;-3.9737,.0926,0;-3.9727,.9268,0;-3.6494,1.4828,0;4.2277,5.2975,0;3.544,5.1171,0;4.0852,3.066,0;4.7689,3.2464,0;-2.6247,-1.01,0;-2.6098,2.009,0;3.2211,3.5693,0;-5.4864,4.1946,0;-6.3515,3.693,0;-6.1698,4.3764,0;-4.9816,1.5975,0;-5.8467,1.0959,0;1.2992,1.2583,0;2.6105,5.0046,0;-6.4158,2.2109,0;
Duplicates	DB13059
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13059.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13059.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13059.sdf