CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13035_p0 (10796)

Formula C₂₃H₂₀F₂N₆

MW 418.45

InChIKey MEKASOQEXYKAKM-XYULLFFJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 55

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.37

logP 5.2552

PSA 82.28

MR 116.676

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 57.31253

PM7_Total_Energy_ev -5141.383

PM7_Electronic_Energy_ev -40521.67363

PM7_Dipole_Debye 6.38796

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.981

PM7_LUMO_Energy_ev -1.128

PM7_COSMO_Area_square_ang 427.25

PM7_COSMO_Volue_cubic_ang 479.17

PM7_Electron_Affinity_ev 1.128

PM7_Ionization_Energy_ev 8.981

PM7_Energy_Gap_ev 7.853

PM7_Global_Hardness_ev 3.9265

PM7_Global_Softness_ev 0.25467974022666495

PM7_Chemical_Potential_ev -5.0545

PM7_Electronigativity_ev 5.0545

PM7_Back_Donation_Energy_ev -0.981625

PM7_Electrophilicity_ev 3.2532752132942826

OPENEYE_Name ~{N}-[[5-[3-(4,6-difluoro-1~{H}-benzimidazol-2-yl)-1~{H}-indazol-5-yl]-4-methyl-3-pyridyl]methyl]ethanamine

SMILES c1cc2c(cc1c3cncc(c3C)CNCC)c(n[nH]2)c4nc5c([nH]4)cc(cc5F)F

Canonical_SMILES CCNCc1cncc(c1C)c1ccc2c(c1)c(n[nH]2)c1nc2c([nH]1)cc(cc2F)F

InChI 1/C23H20F2N6/c1-3-26-9-14-10-27-11-17(12(14)2)13-4-5-19-16(6-13)21(31-30-19)23-28-20-8-15(24)7-18(25)22(20)29-23/h4-8,10-11,26H,3,9H2,1-2H3,(H,28,29)(H,30,31)/f/h28,30H

InChI_3D 1S/C23H20F2N6/c1-3-26-9-14-10-27-11-17(12(14)2)13-4-5-19-16(6-13)21(31-30-19)23-28-20-8-15(24)7-18(25)22(20)29-23/h4-8,10-11,26H,3,9H2,1-2H3,(H,28,29)(H,30,31)

AuxInfo 1/1/N:21,20,23,1,2,3,5,4,22,7,6,12,9,11,16,8,10,17,14,15,18,13,19,30,31,29,24,27,25,28,26/F:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNFFHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;s3;s1d3;d6s9;s7;s10d11;;s2d8;d4s13;s4d5;s5d13;s8;s18;s12;;s11;s21;s6d7;s13d19;d18;s15s19;s14s26;s22s23;s16;s17;s1;s2;s3;s4;s5;s6;s7;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s27;s28;s29;/rC:0,1.0058,0;.868,1.5137,0;.868,-.4979,0;2.7876,-3.8757,0;4.4954,-4.2336,0;-1.5144,-1.8823,0;-3.2494,-1.8822,0;1.736,-.0013,0;;-1.5143,-.8771,0;-3.2493,-.877,0;-2.3818,-.3796,0;3.9604,-2.5821,0;1.736,1.0058,0;3.0026,-2.8932,0;3.5388,-4.5443,0;4.7009,-3.2543,0;2.6938,-.3126,0;3.0028,-1.2637,0;-2.3817,.6204,0;-4.9769,2.1256,0;-4.1146,-.3757,0;-4.9784,1.1256,0;-2.3819,-2.39,0;3.9606,-1.575,0;3.2858,.5022,0;2.4109,-2.0784,0;2.6938,1.3168,0;-4.9799,.1256,0;3.3337,-5.5231,0;5.6521,-2.9459,0;-.4337,1.2545,0;.868,2.0137,0;.8677,-.9979,0;2.3121,-4.0301,0;4.8674,-4.5677,0;-1.0806,-2.1311,0;-3.6831,-2.1309,0;-2.8817,.6204,0;-1.8817,.6204,0;-2.3817,1.1204,0;-4.4769,2.1248,0;-5.4769,2.1263,0;-4.9761,2.6256,0;-3.8639,.0569,0;-4.3652,-.8084,0;-5.4784,1.1263,0;-4.4784,1.1248,0;1.9109,-2.0783,0;2.8483,1.7923,0;-5.4133,-.1238,0;

Duplicates DB13035_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13035_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13035_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13035_p0.sdf

Formula	C₂₃H₂₀F₂N₆
MW	418.45
InChIKey	MEKASOQEXYKAKM-XYULLFFJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	55
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.37
logP	5.2552
PSA	82.28
MR	116.676
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	57.31253
PM7_Total_Energy_ev	-5141.383
PM7_Electronic_Energy_ev	-40521.67363
PM7_Dipole_Debye	6.38796
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.981
PM7_LUMO_Energy_ev	-1.128
PM7_COSMO_Area_square_ang	427.25
PM7_COSMO_Volue_cubic_ang	479.17
PM7_Electron_Affinity_ev	1.128
PM7_Ionization_Energy_ev	8.981
PM7_Energy_Gap_ev	7.853
PM7_Global_Hardness_ev	3.9265
PM7_Global_Softness_ev	0.25467974022666495
PM7_Chemical_Potential_ev	-5.0545
PM7_Electronigativity_ev	5.0545
PM7_Back_Donation_Energy_ev	-0.981625
PM7_Electrophilicity_ev	3.2532752132942826
OPENEYE_Name	~{N}-[[5-[3-(4,6-difluoro-1~{H}-benzimidazol-2-yl)-1~{H}-indazol-5-yl]-4-methyl-3-pyridyl]methyl]ethanamine
SMILES	c1cc2c(cc1c3cncc(c3C)CNCC)c(n[nH]2)c4nc5c([nH]4)cc(cc5F)F
Canonical_SMILES	CCNCc1cncc(c1C)c1ccc2c(c1)c(n[nH]2)c1nc2c([nH]1)cc(cc2F)F
InChI	1/C23H20F2N6/c1-3-26-9-14-10-27-11-17(12(14)2)13-4-5-19-16(6-13)21(31-30-19)23-28-20-8-15(24)7-18(25)22(20)29-23/h4-8,10-11,26H,3,9H2,1-2H3,(H,28,29)(H,30,31)/f/h28,30H
InChI_3D	1S/C23H20F2N6/c1-3-26-9-14-10-27-11-17(12(14)2)13-4-5-19-16(6-13)21(31-30-19)23-28-20-8-15(24)7-18(25)22(20)29-23/h4-8,10-11,26H,3,9H2,1-2H3,(H,28,29)(H,30,31)
AuxInfo	1/1/N:21,20,23,1,2,3,5,4,22,7,6,12,9,11,16,8,10,17,14,15,18,13,19,30,31,29,24,27,25,28,26/F:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNFFHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;s3;s1d3;d6s9;s7;s10d11;;s2d8;d4s13;s4d5;s5d13;s8;s18;s12;;s11;s21;s6d7;s13d19;d18;s15s19;s14s26;s22s23;s16;s17;s1;s2;s3;s4;s5;s6;s7;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s27;s28;s29;/rC:0,1.0058,0;.868,1.5137,0;.868,-.4979,0;2.7876,-3.8757,0;4.4954,-4.2336,0;-1.5144,-1.8823,0;-3.2494,-1.8822,0;1.736,-.0013,0;;-1.5143,-.8771,0;-3.2493,-.877,0;-2.3818,-.3796,0;3.9604,-2.5821,0;1.736,1.0058,0;3.0026,-2.8932,0;3.5388,-4.5443,0;4.7009,-3.2543,0;2.6938,-.3126,0;3.0028,-1.2637,0;-2.3817,.6204,0;-4.9769,2.1256,0;-4.1146,-.3757,0;-4.9784,1.1256,0;-2.3819,-2.39,0;3.9606,-1.575,0;3.2858,.5022,0;2.4109,-2.0784,0;2.6938,1.3168,0;-4.9799,.1256,0;3.3337,-5.5231,0;5.6521,-2.9459,0;-.4337,1.2545,0;.868,2.0137,0;.8677,-.9979,0;2.3121,-4.0301,0;4.8674,-4.5677,0;-1.0806,-2.1311,0;-3.6831,-2.1309,0;-2.8817,.6204,0;-1.8817,.6204,0;-2.3817,1.1204,0;-4.4769,2.1248,0;-5.4769,2.1263,0;-4.9761,2.6256,0;-3.8639,.0569,0;-4.3652,-.8084,0;-5.4784,1.1263,0;-4.4784,1.1248,0;1.9109,-2.0783,0;2.8483,1.7923,0;-5.4133,-.1238,0;
Duplicates	DB13035_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13035_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13035_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13035_p0.sdf