CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14961 (12145)

Formula C₂₁H₂₂FN₇O

MW 407.45

InChIKey SQOCEMCKYDVLMM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 56

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 8

HB_Donor 0

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.99

logP 2.0245

PSA 80.04

MR 115.508

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 52.66136

PM7_Total_Energy_ev -4938.50714

PM7_Electronic_Energy_ev -43140.40962

PM7_Dipole_Debye 4.74054

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.534

PM7_LUMO_Energy_ev -1.121

PM7_COSMO_Area_square_ang 393.03

PM7_COSMO_Volue_cubic_ang 473.63

PM7_Electron_Affinity_ev 1.121

PM7_Ionization_Energy_ev 8.534

PM7_Energy_Gap_ev 7.413

PM7_Global_Hardness_ev 3.7065

PM7_Global_Softness_ev 0.26979630379063807

PM7_Chemical_Potential_ev -4.8275

PM7_Electronigativity_ev 4.8275

PM7_Back_Donation_Energy_ev -0.926625

PM7_Electrophilicity_ev 3.1437685484958857

OPENEYE_Name [(3~{a}~{S},6~{a}~{R})-2-(4,6-dimethylpyrimidin-2-yl)-1,3,3~{a},4,6,6~{a}-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone

SMILES c1cc(c(c(c1)F)C(=O)N2CC3CN(CC3C2)c4nc(cc(n4)C)C)n5nccn5

Canonical_SMILES Cc1cc(C)nc(n1)N1C[C@@H]2[C@H](C1)CN(C2)C(=O)c1c(F)cccc1n1nccn1

InChI 1/C21H22FN7O/c1-13-8-14(2)26-21(25-13)28-11-15-9-27(10-16(15)12-28)20(30)19-17(22)4-3-5-18(19)29-23-6-7-24-29/h3-8,15-16H,9-12H2,1-2H3

InChI_3D 1S/C21H22FN7O/c1-13-8-14(2)26-21(25-13)28-11-15-9-27(10-16(15)12-28)20(30)19-17(22)4-3-5-18(19)29-23-6-7-24-29/h3-8,15-16H,9-12H2,1-2H3/t15-,16+

AuxInfo 1/0/N:20,21,1,3,2,5,6,4,16,17,14,15,10,11,18,19,9,8,7,13,12,30,22,23,24,25,28,27,26,29/E:(1,2)(6,7)(9,10)(11,12)(13,14)(15,16)(23,24)(25,26)/rA:52cCCCCCCCCCCCCCCCCCCCCCNNNNNNNOFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;;s2d7;d3s7;d4;s4;;s7;;;;;s14s16;s15s17s18;s10;s11;d5;d6;s10d12;d11s12;s8s22s23;s12s14s15;s13s16s17;d13;s9;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:-5.9365,3.2971,0;-6.4401,2.4331,0;-4.9313,3.2899,0;3.0049,-.0063,0;-6.8067,-.8832,0;-7.6677,-.3748,0;-4.9436,1.555,0;-5.9488,1.5621,0;-4.4298,2.4188,0;2.5005,-.8757,0;2.5044,.8594,0;1,-.005,0;-4.0839,.0307,0;-.5952,-.8105,0;-.5871,.8166,0;-2.5043,-.7942,0;-2.4879,.8237,0;-1.5501,-.4949,0;-1.54,.5051,0;3.0011,-1.7413,0;3.0063,1.7243,0;-6.0576,-.2184,0;-7.4561,.603,0;1.4955,-.8793,0;1.5044,.8643,0;-6.4562,.7004,0;;-3.084,.0206,0;-4.5926,-.8303,0;-3.4298,2.4117,0;-6.184,3.7315,0;-6.9401,2.4367,0;-4.6795,3.7219,0;3.5049,-.0067,0;-6.7586,-1.3809,0;-8.1258,-.5751,0;-.1635,-1.0627,0;-.8009,-1.2662,0;-.7903,1.2735,0;-.1534,1.0654,0;-2.3056,-1.253,0;-2.9398,-1.0398,0;-2.9183,1.0781,0;-2.2799,1.2784,0;-1.9516,-.1969,0;-1.1367,.2095,0;2.5683,-1.9916,0;3.434,-1.491,0;3.2515,-2.1742,0;2.5738,1.9753,0;3.4387,1.4734,0;3.2572,2.1568,0;

Duplicates DB14961

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14961.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14961.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14961.sdf

Formula	C₂₁H₂₂FN₇O
MW	407.45
InChIKey	SQOCEMCKYDVLMM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	56
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	8
HB_Donor	0
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.99
logP	2.0245
PSA	80.04
MR	115.508
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	52.66136
PM7_Total_Energy_ev	-4938.50714
PM7_Electronic_Energy_ev	-43140.40962
PM7_Dipole_Debye	4.74054
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.534
PM7_LUMO_Energy_ev	-1.121
PM7_COSMO_Area_square_ang	393.03
PM7_COSMO_Volue_cubic_ang	473.63
PM7_Electron_Affinity_ev	1.121
PM7_Ionization_Energy_ev	8.534
PM7_Energy_Gap_ev	7.413
PM7_Global_Hardness_ev	3.7065
PM7_Global_Softness_ev	0.26979630379063807
PM7_Chemical_Potential_ev	-4.8275
PM7_Electronigativity_ev	4.8275
PM7_Back_Donation_Energy_ev	-0.926625
PM7_Electrophilicity_ev	3.1437685484958857
OPENEYE_Name	[(3~{a}~{S},6~{a}~{R})-2-(4,6-dimethylpyrimidin-2-yl)-1,3,3~{a},4,6,6~{a}-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone
SMILES	c1cc(c(c(c1)F)C(=O)N2CC3CN(CC3C2)c4nc(cc(n4)C)C)n5nccn5
Canonical_SMILES	Cc1cc(C)nc(n1)N1C[C@@H]2[C@H](C1)CN(C2)C(=O)c1c(F)cccc1n1nccn1
InChI	1/C21H22FN7O/c1-13-8-14(2)26-21(25-13)28-11-15-9-27(10-16(15)12-28)20(30)19-17(22)4-3-5-18(19)29-23-6-7-24-29/h3-8,15-16H,9-12H2,1-2H3
InChI_3D	1S/C21H22FN7O/c1-13-8-14(2)26-21(25-13)28-11-15-9-27(10-16(15)12-28)20(30)19-17(22)4-3-5-18(19)29-23-6-7-24-29/h3-8,15-16H,9-12H2,1-2H3/t15-,16+
AuxInfo	1/0/N:20,21,1,3,2,5,6,4,16,17,14,15,10,11,18,19,9,8,7,13,12,30,22,23,24,25,28,27,26,29/E:(1,2)(6,7)(9,10)(11,12)(13,14)(15,16)(23,24)(25,26)/rA:52cCCCCCCCCCCCCCCCCCCCCCNNNNNNNOFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;;s2d7;d3s7;d4;s4;;s7;;;;;s14s16;s15s17s18;s10;s11;d5;d6;s10d12;d11s12;s8s22s23;s12s14s15;s13s16s17;d13;s9;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:-5.9365,3.2971,0;-6.4401,2.4331,0;-4.9313,3.2899,0;3.0049,-.0063,0;-6.8067,-.8832,0;-7.6677,-.3748,0;-4.9436,1.555,0;-5.9488,1.5621,0;-4.4298,2.4188,0;2.5005,-.8757,0;2.5044,.8594,0;1,-.005,0;-4.0839,.0307,0;-.5952,-.8105,0;-.5871,.8166,0;-2.5043,-.7942,0;-2.4879,.8237,0;-1.5501,-.4949,0;-1.54,.5051,0;3.0011,-1.7413,0;3.0063,1.7243,0;-6.0576,-.2184,0;-7.4561,.603,0;1.4955,-.8793,0;1.5044,.8643,0;-6.4562,.7004,0;;-3.084,.0206,0;-4.5926,-.8303,0;-3.4298,2.4117,0;-6.184,3.7315,0;-6.9401,2.4367,0;-4.6795,3.7219,0;3.5049,-.0067,0;-6.7586,-1.3809,0;-8.1258,-.5751,0;-.1635,-1.0627,0;-.8009,-1.2662,0;-.7903,1.2735,0;-.1534,1.0654,0;-2.3056,-1.253,0;-2.9398,-1.0398,0;-2.9183,1.0781,0;-2.2799,1.2784,0;-1.9516,-.1969,0;-1.1367,.2095,0;2.5683,-1.9916,0;3.434,-1.491,0;3.2515,-2.1742,0;2.5738,1.9753,0;3.4387,1.4734,0;3.2572,2.1568,0;
Duplicates	DB14961
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14961.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14961.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14961.sdf