CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12886_p0_t0 (10654)

Formula C₂₄H₂₀F₂N₄

MW 402.45

InChIKey WIEDUMBCZQRGSY-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 54

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.45

logP 5.0648

PSA 53.6

MR 111.891

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 41.44781

PM7_Total_Energy_ev -4892.08633

PM7_Electronic_Energy_ev -37102.31287

PM7_Dipole_Debye 3.78613

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.106

PM7_LUMO_Energy_ev -0.775

PM7_COSMO_Area_square_ang 418.64

PM7_COSMO_Volue_cubic_ang 468.07

PM7_Electron_Affinity_ev 0.775

PM7_Ionization_Energy_ev 9.106

PM7_Energy_Gap_ev 8.331

PM7_Global_Hardness_ev 4.1655

PM7_Global_Softness_ev 0.24006721882126997

PM7_Chemical_Potential_ev -4.9405

PM7_Electronigativity_ev 4.9405

PM7_Back_Donation_Energy_ev -1.041375

PM7_Electrophilicity_ev 2.929845186652263

OPENEYE_Name ~{N}-[[2,6-difluoro-4-[3-(1~{H}-1,2,4-triazol-3-yl)phenyl]phenyl]methyl]indan-2-amine

SMILES c1ccc2c(c1)CC(C2)NCc3c(cc(cc3F)c4cccc(c4)c5nc[nH]n5)F

Canonical_SMILES Fc1cc(cc(c1CNC1Cc2c(C1)cccc2)F)c1cccc(c1)c1n[nH]cn1

InChI 1/C24H20F2N4/c25-22-11-19(15-6-3-7-18(8-15)24-28-14-29-30-24)12-23(26)21(22)13-27-20-9-16-4-1-2-5-17(16)10-20/h1-8,11-12,14,20,27H,9-10,13H2,(H,28,29,30)/f/h29H

InChI_3D 1S/C24H20F2N4/c25-22-11-19(15-6-3-7-18(8-15)24-28-14-29-30-24)12-23(26)21(22)13-27-20-9-16-4-1-2-5-17(16)10-20/h1-8,11-12,14,20,27H,9-10,13H2,(H,28,29,30)

AuxInfo 1/1/N:1,2,3,6,7,4,5,8,21,22,9,10,24,11,12,15,16,13,14,23,17,18,19,20,29,30,28,25,27,26/E:(1,2)(4,5)(9,10)(11,12)(16,17)(22,23)(25,26)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCCCNNNNFFHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s3;s1;s2;;;;;s4d8;d5s8;d9s10s12;d6;d7s15;;s9d17;d10s17;s13;s15;s16;s21s22;s17;d11s20;d20;s11s26;s23s24;s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s24;s24;s27;s28;/rC:12.8009,-3.6129,0;12.5849,-4.5953,0;2.0802,-3.4956,0;3.0745,-3.3894,0;1.4903,-2.6817,0;12.0622,-2.9305,0;11.6303,-4.8952,0;2.8952,-1.6636,0;5.0667,-3.1854,0;4.8924,-1.459,0;;3.485,-2.4775,0;1.8948,-1.7615,0;4.4798,-2.3756,0;11.1054,-3.2401,0;10.8891,-4.2238,0;6.4745,-2.1712,0;6.0619,-3.0878,0;5.8919,-1.3522,0;1.308,-.9518,0;10.2367,-2.7307,0;9.8868,-4.3221,0;9.4836,-3.3992,0;7.4698,-2.0737,0;.3065,-.9518,0;1.6198,0,0;.8073,.5908,0;8.465,-1.9762,0;6.6452,-3.9001,0;6.3024,-.4403,0;13.2779,-3.4631,0;12.9537,-4.9329,0;1.8769,-3.9524,0;3.3679,-3.7943,0;.9931,-2.7348,0;12.1696,-2.4421,0;11.5232,-5.3836,0;3.1004,-1.2076,0;4.8614,-3.6413,0;4.599,-1.0542,0;-.4756,.1543,0;10.5334,-2.3283,0;9.8675,-2.3936,0;9.4102,-4.4733,0;9.9874,-4.8119,0;9.0489,-3.6462,0;7.421,-1.5761,0;7.5185,-2.5713,0;.8065,1.0908,0;8.6716,-1.5209,0;

Duplicates DB12886_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12886_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12886_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12886_p0_t0.sdf

Formula	C₂₄H₂₀F₂N₄
MW	402.45
InChIKey	WIEDUMBCZQRGSY-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	54
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.45
logP	5.0648
PSA	53.6
MR	111.891
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	41.44781
PM7_Total_Energy_ev	-4892.08633
PM7_Electronic_Energy_ev	-37102.31287
PM7_Dipole_Debye	3.78613
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.106
PM7_LUMO_Energy_ev	-0.775
PM7_COSMO_Area_square_ang	418.64
PM7_COSMO_Volue_cubic_ang	468.07
PM7_Electron_Affinity_ev	0.775
PM7_Ionization_Energy_ev	9.106
PM7_Energy_Gap_ev	8.331
PM7_Global_Hardness_ev	4.1655
PM7_Global_Softness_ev	0.24006721882126997
PM7_Chemical_Potential_ev	-4.9405
PM7_Electronigativity_ev	4.9405
PM7_Back_Donation_Energy_ev	-1.041375
PM7_Electrophilicity_ev	2.929845186652263
OPENEYE_Name	~{N}-[[2,6-difluoro-4-[3-(1~{H}-1,2,4-triazol-3-yl)phenyl]phenyl]methyl]indan-2-amine
SMILES	c1ccc2c(c1)CC(C2)NCc3c(cc(cc3F)c4cccc(c4)c5nc[nH]n5)F
Canonical_SMILES	Fc1cc(cc(c1CNC1Cc2c(C1)cccc2)F)c1cccc(c1)c1n[nH]cn1
InChI	1/C24H20F2N4/c25-22-11-19(15-6-3-7-18(8-15)24-28-14-29-30-24)12-23(26)21(22)13-27-20-9-16-4-1-2-5-17(16)10-20/h1-8,11-12,14,20,27H,9-10,13H2,(H,28,29,30)/f/h29H
InChI_3D	1S/C24H20F2N4/c25-22-11-19(15-6-3-7-18(8-15)24-28-14-29-30-24)12-23(26)21(22)13-27-20-9-16-4-1-2-5-17(16)10-20/h1-8,11-12,14,20,27H,9-10,13H2,(H,28,29,30)
AuxInfo	1/1/N:1,2,3,6,7,4,5,8,21,22,9,10,24,11,12,15,16,13,14,23,17,18,19,20,29,30,28,25,27,26/E:(1,2)(4,5)(9,10)(11,12)(16,17)(22,23)(25,26)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCCCNNNNFFHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s3;s1;s2;;;;;s4d8;d5s8;d9s10s12;d6;d7s15;;s9d17;d10s17;s13;s15;s16;s21s22;s17;d11s20;d20;s11s26;s23s24;s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s24;s24;s27;s28;/rC:12.8009,-3.6129,0;12.5849,-4.5953,0;2.0802,-3.4956,0;3.0745,-3.3894,0;1.4903,-2.6817,0;12.0622,-2.9305,0;11.6303,-4.8952,0;2.8952,-1.6636,0;5.0667,-3.1854,0;4.8924,-1.459,0;;3.485,-2.4775,0;1.8948,-1.7615,0;4.4798,-2.3756,0;11.1054,-3.2401,0;10.8891,-4.2238,0;6.4745,-2.1712,0;6.0619,-3.0878,0;5.8919,-1.3522,0;1.308,-.9518,0;10.2367,-2.7307,0;9.8868,-4.3221,0;9.4836,-3.3992,0;7.4698,-2.0737,0;.3065,-.9518,0;1.6198,0,0;.8073,.5908,0;8.465,-1.9762,0;6.6452,-3.9001,0;6.3024,-.4403,0;13.2779,-3.4631,0;12.9537,-4.9329,0;1.8769,-3.9524,0;3.3679,-3.7943,0;.9931,-2.7348,0;12.1696,-2.4421,0;11.5232,-5.3836,0;3.1004,-1.2076,0;4.8614,-3.6413,0;4.599,-1.0542,0;-.4756,.1543,0;10.5334,-2.3283,0;9.8675,-2.3936,0;9.4102,-4.4733,0;9.9874,-4.8119,0;9.0489,-3.6462,0;7.421,-1.5761,0;7.5185,-2.5713,0;.8065,1.0908,0;8.6716,-1.5209,0;
Duplicates	DB12886_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12886_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12886_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12886_p0_t0.sdf