CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04591 (4900)

Formula C₂₂H₂₃F₂N₇O

MW 439.47

InChIKey VYJOAYZRCNHDNG-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.46

logP 3.9854

PSA 93.69

MR 119.064

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 12.76274

PM7_Total_Energy_ev -5540.22963

PM7_Electronic_Energy_ev -46303.20803

PM7_Dipole_Debye 3.99428

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.397

PM7_LUMO_Energy_ev -0.748

PM7_COSMO_Area_square_ang 432.94

PM7_COSMO_Volue_cubic_ang 496.45

PM7_Electron_Affinity_ev 0.748

PM7_Ionization_Energy_ev 8.397

PM7_Energy_Gap_ev 7.649

PM7_Global_Hardness_ev 3.8245

PM7_Global_Softness_ev 0.2614720878546215

PM7_Chemical_Potential_ev -4.5725

PM7_Electronigativity_ev 4.5725

PM7_Back_Donation_Energy_ev -0.956125

PM7_Electrophilicity_ev 2.733397339521506

OPENEYE_Name ~{N}-[2,2-difluoro-2-[(2~{R})-2-piperidyl]ethyl]-2-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]oxazolo[4,5-c]pyridin-4-amine

SMILES c1ccc(c(c1)Cc2nc3c(o2)ccnc3NCC(C4CCCCN4)(F)F)n5cncn5

Canonical_SMILES FC([C@H]1CCCCN1)(CNc1nccc2c1nc(o2)Cc1ccccc1n1cncn1)F

InChI 1/C22H23F2N7O/c23-22(24,18-7-3-4-9-26-18)12-28-21-20-17(8-10-27-21)32-19(30-20)11-15-5-1-2-6-16(15)31-14-25-13-29-31/h1-2,5-6,8,10,13-14,18,26H,3-4,7,9,11-12H2,(H,27,28)/f/h28H

InChI_3D 1S/C22H23F2N7O/c23-22(24,18-7-3-4-9-26-18)12-28-21-20-17(8-10-27-21)32-19(30-20)11-15-5-1-2-6-16(15)31-14-25-13-29-31/h1-2,5-6,8,10,13-14,18,26H,3-4,7,9,11-12H2,(H,27,28)/t18-/m1/s1

AuxInfo 1/1/N:1,2,15,16,3,4,17,5,18,6,20,21,7,8,9,11,12,19,14,10,13,22,31,32,24,28,23,29,25,26,27,30/E:(23,24)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOFFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;d3;;d4s9;s5d10;s10;;;s15;s15;s16;s17;s9s14;;s19s21;s6d13;s7d8;d7;s10d14;s8s11s25;s18s19;s13s21;s12s14;s22;s22;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s21;s21;s28;s29;/rC:6.7859,-.3696,0;7.2909,.4936,0;5.7859,-.3696,0;6.7909,1.3656,0;.868,1.5138,0;0,1.0058,0;4.9527,3.8286,0;4.2939,2.3512,0;5.2858,.5024,0;1.736,-.0012,0;5.7858,1.3744,0;1.736,1.0058,0;.868,-.4978,0;3.2858,.5023,0;5.4471,-4.4852,0;4.8092,-5.2553,0;5.1046,-3.5457,0;3.8187,-5.0841,0;4.1141,-3.3745,0;4.2858,.5024,0;1.7332,-1.9983,0;2.599,-2.4987,0;;4.0847,3.329,0;5.6978,3.1592,0;2.6938,-.3125,0;5.2883,2.2419,0;3.4661,-4.1429,0;.8675,-1.4978,0;2.6938,1.3169,0;2.0986,-3.3645,0;3.0995,-1.6329,0;7.0347,-.8033,0;7.7909,.4914,0;5.5353,-.8022,0;7.0434,1.7971,0;.868,2.0138,0;-.4337,1.2545,0;5.0051,4.3259,0;3.9586,1.9802,0;5.8795,-4.2341,0;5.7702,-4.8668,0;5.2435,-5.503,0;4.6402,-5.7259,0;5.1034,-3.0457,0;5.5969,-3.4581,0;3.8213,-5.5841,0;3.3269,-5.1746,0;4.2844,-2.9044,0;4.2858,.0024,0;4.2858,1.0024,0;1.483,-2.4311,0;1.9835,-1.5654,0;2.9734,-4.0577,0;.4343,-1.7476,0;

Duplicates DB04591

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04591.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04591.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04591.sdf

Formula	C₂₂H₂₃F₂N₇O
MW	439.47
InChIKey	VYJOAYZRCNHDNG-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.46
logP	3.9854
PSA	93.69
MR	119.064
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	12.76274
PM7_Total_Energy_ev	-5540.22963
PM7_Electronic_Energy_ev	-46303.20803
PM7_Dipole_Debye	3.99428
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.397
PM7_LUMO_Energy_ev	-0.748
PM7_COSMO_Area_square_ang	432.94
PM7_COSMO_Volue_cubic_ang	496.45
PM7_Electron_Affinity_ev	0.748
PM7_Ionization_Energy_ev	8.397
PM7_Energy_Gap_ev	7.649
PM7_Global_Hardness_ev	3.8245
PM7_Global_Softness_ev	0.2614720878546215
PM7_Chemical_Potential_ev	-4.5725
PM7_Electronigativity_ev	4.5725
PM7_Back_Donation_Energy_ev	-0.956125
PM7_Electrophilicity_ev	2.733397339521506
OPENEYE_Name	~{N}-[2,2-difluoro-2-[(2~{R})-2-piperidyl]ethyl]-2-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]oxazolo[4,5-c]pyridin-4-amine
SMILES	c1ccc(c(c1)Cc2nc3c(o2)ccnc3NCC(C4CCCCN4)(F)F)n5cncn5
Canonical_SMILES	FC([C@H]1CCCCN1)(CNc1nccc2c1nc(o2)Cc1ccccc1n1cncn1)F
InChI	1/C22H23F2N7O/c23-22(24,18-7-3-4-9-26-18)12-28-21-20-17(8-10-27-21)32-19(30-20)11-15-5-1-2-6-16(15)31-14-25-13-29-31/h1-2,5-6,8,10,13-14,18,26H,3-4,7,9,11-12H2,(H,27,28)/f/h28H
InChI_3D	1S/C22H23F2N7O/c23-22(24,18-7-3-4-9-26-18)12-28-21-20-17(8-10-27-21)32-19(30-20)11-15-5-1-2-6-16(15)31-14-25-13-29-31/h1-2,5-6,8,10,13-14,18,26H,3-4,7,9,11-12H2,(H,27,28)/t18-/m1/s1
AuxInfo	1/1/N:1,2,15,16,3,4,17,5,18,6,20,21,7,8,9,11,12,19,14,10,13,22,31,32,24,28,23,29,25,26,27,30/E:(23,24)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOFFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;d3;;d4s9;s5d10;s10;;;s15;s15;s16;s17;s9s14;;s19s21;s6d13;s7d8;d7;s10d14;s8s11s25;s18s19;s13s21;s12s14;s22;s22;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s21;s21;s28;s29;/rC:6.7859,-.3696,0;7.2909,.4936,0;5.7859,-.3696,0;6.7909,1.3656,0;.868,1.5138,0;0,1.0058,0;4.9527,3.8286,0;4.2939,2.3512,0;5.2858,.5024,0;1.736,-.0012,0;5.7858,1.3744,0;1.736,1.0058,0;.868,-.4978,0;3.2858,.5023,0;5.4471,-4.4852,0;4.8092,-5.2553,0;5.1046,-3.5457,0;3.8187,-5.0841,0;4.1141,-3.3745,0;4.2858,.5024,0;1.7332,-1.9983,0;2.599,-2.4987,0;;4.0847,3.329,0;5.6978,3.1592,0;2.6938,-.3125,0;5.2883,2.2419,0;3.4661,-4.1429,0;.8675,-1.4978,0;2.6938,1.3169,0;2.0986,-3.3645,0;3.0995,-1.6329,0;7.0347,-.8033,0;7.7909,.4914,0;5.5353,-.8022,0;7.0434,1.7971,0;.868,2.0138,0;-.4337,1.2545,0;5.0051,4.3259,0;3.9586,1.9802,0;5.8795,-4.2341,0;5.7702,-4.8668,0;5.2435,-5.503,0;4.6402,-5.7259,0;5.1034,-3.0457,0;5.5969,-3.4581,0;3.8213,-5.5841,0;3.3269,-5.1746,0;4.2844,-2.9044,0;4.2858,.0024,0;4.2858,1.0024,0;1.483,-2.4311,0;1.9835,-1.5654,0;2.9734,-4.0577,0;.4343,-1.7476,0;
Duplicates	DB04591
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04591.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04591.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04591.sdf