CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16849_p0 (13145)

Formula C₁₇H₂₁FN₆O

MW 344.39

InChIKey MJHOMTRKVMKCNE-MMRXBHCZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.19

logP 2.6485

PSA 97.86

MR 95.5683

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -0.12929

PM7_Total_Energy_ev -4248.65745

PM7_Electronic_Energy_ev -33458.94837

PM7_Dipole_Debye 5.43438

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.908

PM7_LUMO_Energy_ev -0.608

PM7_COSMO_Area_square_ang 346.32

PM7_COSMO_Volue_cubic_ang 398.48

PM7_Electron_Affinity_ev 0.608

PM7_Ionization_Energy_ev 8.908

PM7_Energy_Gap_ev 8.3

PM7_Global_Hardness_ev 4.15

PM7_Global_Softness_ev 0.24096385542168675

PM7_Chemical_Potential_ev -4.758

PM7_Electronigativity_ev 4.758

PM7_Back_Donation_Energy_ev -1.0375

PM7_Electrophilicity_ev 2.7275378313253014

OPENEYE_Name 6-[[(1~{R},2~{S})-2-aminocyclohexyl]amino]-7-fluoro-4-(1-methylpyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one

SMILES c1c(cn(n1)C)c2c3c(c(c(n2)NC4CCCCC4N)F)CNC3=O

Canonical_SMILES N[C@H]1CCCC[C@H]1Nc1nc(c2cnn(c2)C)c2c(c1F)CNC2=O

InChI 1/C17H21FN6O/c1-24-8-9(6-21-24)15-13-10(7-20-17(13)25)14(18)16(23-15)22-12-5-3-2-4-11(12)19/h6,8,11-12H,2-5,7,19H2,1H3,(H,20,25)(H,22,23)/f/h20,22H

InChI_3D 1S/C17H21FN6O/c1-24-8-9(6-21-24)15-13-10(7-20-17(13)25)14(18)16(23-15)22-12-5-3-2-4-11(12)19/h6,8,11-12H,2-5,7,19H2,1H3,(H,20,25)(H,22,23)/t11-,12+/m0/s1

AuxInfo 1/1/N:17,11,12,13,14,1,10,2,3,5,15,16,4,6,7,8,9,25,22,21,18,23,19,20,24/F:m/rA:46cCCCCCCCCCCCCCCCCCNNNNNNOFHHHHHHHHHHHHHHHHHHHHH/rB:;s1d2;;d4;s5;s3s4;d6;s4;s5;;s11;s11;s12;s13;s14s15;;d1;d7s8;s2s17s18;s9s10;s15;s8s16;d9;s6;s1;s2;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s17;s21;s22;s22;s23;/rC:1.6753,-3.093,0;.0576,-3.093,0;.8674,-2.5037,0;1.736,-1.0071,0;1.736,0,0;.868,.5079,0;.868,-1.5037,0;;2.6938,-1.3184,0;2.6938,.311,0;-4.3607,-.0347,0;-3.7208,.7338,0;-4.0205,-.9751,0;-2.7307,.5602,0;-3.0304,-1.1487,0;-2.3805,-.3819,0;-.2228,-4.8547,0;1.3702,-4.0457,0;0,-1.0058,0;.3656,-4.046,0;3.2858,-.5036,0;-1.5175,-2.0282,0;-.8675,.4975,0;3.0028,-2.2695,0;.868,1.5079,0;2.1506,-2.9379,0;-.4178,-2.9382,0;2.4905,.7678,0;3.1268,.561,0;-4.7937,-.2847,0;-4.6828,.3477,0;-4.1545,.9826,0;-3.5507,1.204,0;-4.0205,-1.4751,0;-4.513,-1.0614,0;-2.7322,1.0602,0;-2.2387,.6494,0;-3.2019,-1.6184,0;-2.0595,-.7653,0;.1816,-5.1488,0;-.6271,-4.5605,0;-.5169,-5.259,0;3.7858,-.5036,0;-1.0837,-1.7795,0;-1.5189,-2.5282,0;-.8689,.9975,0;

Duplicates DB16849_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16849_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16849_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16849_p0.sdf

Formula	C₁₇H₂₁FN₆O
MW	344.39
InChIKey	MJHOMTRKVMKCNE-MMRXBHCZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.19
logP	2.6485
PSA	97.86
MR	95.5683
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-0.12929
PM7_Total_Energy_ev	-4248.65745
PM7_Electronic_Energy_ev	-33458.94837
PM7_Dipole_Debye	5.43438
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.908
PM7_LUMO_Energy_ev	-0.608
PM7_COSMO_Area_square_ang	346.32
PM7_COSMO_Volue_cubic_ang	398.48
PM7_Electron_Affinity_ev	0.608
PM7_Ionization_Energy_ev	8.908
PM7_Energy_Gap_ev	8.3
PM7_Global_Hardness_ev	4.15
PM7_Global_Softness_ev	0.24096385542168675
PM7_Chemical_Potential_ev	-4.758
PM7_Electronigativity_ev	4.758
PM7_Back_Donation_Energy_ev	-1.0375
PM7_Electrophilicity_ev	2.7275378313253014
OPENEYE_Name	6-[[(1~{R},2~{S})-2-aminocyclohexyl]amino]-7-fluoro-4-(1-methylpyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
SMILES	c1c(cn(n1)C)c2c3c(c(c(n2)NC4CCCCC4N)F)CNC3=O
Canonical_SMILES	N[C@H]1CCCC[C@H]1Nc1nc(c2cnn(c2)C)c2c(c1F)CNC2=O
InChI	1/C17H21FN6O/c1-24-8-9(6-21-24)15-13-10(7-20-17(13)25)14(18)16(23-15)22-12-5-3-2-4-11(12)19/h6,8,11-12H,2-5,7,19H2,1H3,(H,20,25)(H,22,23)/f/h20,22H
InChI_3D	1S/C17H21FN6O/c1-24-8-9(6-21-24)15-13-10(7-20-17(13)25)14(18)16(23-15)22-12-5-3-2-4-11(12)19/h6,8,11-12H,2-5,7,19H2,1H3,(H,20,25)(H,22,23)/t11-,12+/m0/s1
AuxInfo	1/1/N:17,11,12,13,14,1,10,2,3,5,15,16,4,6,7,8,9,25,22,21,18,23,19,20,24/F:m/rA:46cCCCCCCCCCCCCCCCCCNNNNNNOFHHHHHHHHHHHHHHHHHHHHH/rB:;s1d2;;d4;s5;s3s4;d6;s4;s5;;s11;s11;s12;s13;s14s15;;d1;d7s8;s2s17s18;s9s10;s15;s8s16;d9;s6;s1;s2;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s17;s21;s22;s22;s23;/rC:1.6753,-3.093,0;.0576,-3.093,0;.8674,-2.5037,0;1.736,-1.0071,0;1.736,0,0;.868,.5079,0;.868,-1.5037,0;;2.6938,-1.3184,0;2.6938,.311,0;-4.3607,-.0347,0;-3.7208,.7338,0;-4.0205,-.9751,0;-2.7307,.5602,0;-3.0304,-1.1487,0;-2.3805,-.3819,0;-.2228,-4.8547,0;1.3702,-4.0457,0;0,-1.0058,0;.3656,-4.046,0;3.2858,-.5036,0;-1.5175,-2.0282,0;-.8675,.4975,0;3.0028,-2.2695,0;.868,1.5079,0;2.1506,-2.9379,0;-.4178,-2.9382,0;2.4905,.7678,0;3.1268,.561,0;-4.7937,-.2847,0;-4.6828,.3477,0;-4.1545,.9826,0;-3.5507,1.204,0;-4.0205,-1.4751,0;-4.513,-1.0614,0;-2.7322,1.0602,0;-2.2387,.6494,0;-3.2019,-1.6184,0;-2.0595,-.7653,0;.1816,-5.1488,0;-.6271,-4.5605,0;-.5169,-5.259,0;3.7858,-.5036,0;-1.0837,-1.7795,0;-1.5189,-2.5282,0;-.8689,.9975,0;
Duplicates	DB16849_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16849_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16849_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16849_p0.sdf