CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06879_p0_t0 (6203)

Formula C₂₁H₂₂F₂N₆O

MW 412.44

InChIKey QCFIRACCCDFXIP-ZFJUVRDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.92

logP 2.04538

PSA 98.08

MR 122.861

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -10.26969

PM7_Total_Energy_ev -5218.20406

PM7_Electronic_Energy_ev -43290.74933

PM7_Dipole_Debye 6.97636

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.698

PM7_LUMO_Energy_ev -1.418

PM7_COSMO_Area_square_ang 389.28

PM7_COSMO_Volue_cubic_ang 469.55

PM7_Electron_Affinity_ev 1.418

PM7_Ionization_Energy_ev 8.698

PM7_Energy_Gap_ev 7.28

PM7_Global_Hardness_ev 3.64

PM7_Global_Softness_ev 0.27472527472527475

PM7_Chemical_Potential_ev -5.058

PM7_Electronigativity_ev 5.058

PM7_Back_Donation_Energy_ev -0.91

PM7_Electrophilicity_ev 3.5141983516483517

OPENEYE_Name 5-(4'-amino-1'-ethyl-5',8'-difluoro-spiro[piperidine-4,2'-quinazoline]-1-carbonyl)-3,4-dihydropyridine-2-carbonitrile

SMILES C(#N)C1=NC=C(CC1)C(=O)N2CCC3(CC2)N=C(c4c(c(ccc4F)F)N3CC)N

Canonical_SMILES CCN1c2c(F)ccc(c2C(=N[C@@]21CCN(CC2)C(=O)C1=CN=C(CC1)C#N)N)F

InChI 1/C21H22F2N6O/c1-2-29-18-16(23)6-5-15(22)17(18)19(25)27-21(29)7-9-28(10-8-21)20(30)13-3-4-14(11-24)26-12-13/h5-6,12H,2-4,7-10H2,1H3,(H2,25,27)/f/h25H2

InChI_3D 1S/C21H22F2N6O/c1-2-29-18-16(23)6-5-15(22)17(18)19(25)27-21(29)7-9-28(10-8-21)20(30)13-3-4-14(11-24)26-12-13/h5-6,12H,2-4,7-10H2,1H3,(H2,25,27)

AuxInfo 1/1/N:20,21,14,13,2,3,15,16,17,18,1,8,11,9,6,7,4,5,10,12,19,29,30,22,27,23,24,26,25,28/E:(7,8)(9,10)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCNNNNNNOFFHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;s4;s2d4;s3d5;;s1;s4;d8;s11;s9;s11s13;;;s15;s16;s15s16;;s20;t1;s8d9;d10s19;s5s19s21;s12s17s18;s10;d12;s6;s7;s2;s3;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;s20;s20;s21;s21;s27;s27;/rC:1.735,2.0001,0;-8.4476,2.1115,0;-8.4461,1.1115,0;-6.7155,2.114,0;-6.7141,1.114,0;-7.5823,2.6128,0;-7.5794,.6128,0;-.8675,1.5027,0;.8675,1.5027,0;-5.8502,2.6153,0;-.8675,.4975,0;-2.3818,-.3797,0;.8675,.4975,0;;-4.9806,.1165,0;-4.1167,1.6178,0;-4.1138,-.3822,0;-3.25,1.119,0;-4.982,1.1165,0;-5.8433,-2.1347,0;-5.8448,-1.1347,0;2.6025,2.4976,0;0,2.0104,0;-4.9835,2.1165,0;-5.8473,.6153,0;-3.2485,.119,0;-5.8517,3.6153,0;-2.3803,-1.3797,0;-7.5837,3.6128,0;-7.5779,-.3872,0;-8.8809,2.3609,0;-8.8788,.8609,0;-1.3012,1.7514,0;1.36,.5838,0;1.0376,.0273,0;.321,-.3833,0;-.321,-.3833,0;-5.1509,-.3536,0;-5.4731,.2026,0;-4.4387,2.0003,0;-3.7959,2.0013,0;-3.7919,-.7648,0;-4.4347,-.7657,0;-3.0796,1.5891,0;-2.7574,1.0329,0;-5.3433,-2.134,0;-6.3433,-2.1355,0;-5.8426,-2.6347,0;-6.3448,-1.1355,0;-5.3448,-1.134,0;-6.2851,3.8646,0;-5.419,3.8659,0;

Duplicates DB06879_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06879_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06879_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06879_p0_t0.sdf

Formula	C₂₁H₂₂F₂N₆O
MW	412.44
InChIKey	QCFIRACCCDFXIP-ZFJUVRDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.92
logP	2.04538
PSA	98.08
MR	122.861
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-10.26969
PM7_Total_Energy_ev	-5218.20406
PM7_Electronic_Energy_ev	-43290.74933
PM7_Dipole_Debye	6.97636
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.698
PM7_LUMO_Energy_ev	-1.418
PM7_COSMO_Area_square_ang	389.28
PM7_COSMO_Volue_cubic_ang	469.55
PM7_Electron_Affinity_ev	1.418
PM7_Ionization_Energy_ev	8.698
PM7_Energy_Gap_ev	7.28
PM7_Global_Hardness_ev	3.64
PM7_Global_Softness_ev	0.27472527472527475
PM7_Chemical_Potential_ev	-5.058
PM7_Electronigativity_ev	5.058
PM7_Back_Donation_Energy_ev	-0.91
PM7_Electrophilicity_ev	3.5141983516483517
OPENEYE_Name	5-(4'-amino-1'-ethyl-5',8'-difluoro-spiro[piperidine-4,2'-quinazoline]-1-carbonyl)-3,4-dihydropyridine-2-carbonitrile
SMILES	C(#N)C1=NC=C(CC1)C(=O)N2CCC3(CC2)N=C(c4c(c(ccc4F)F)N3CC)N
Canonical_SMILES	CCN1c2c(F)ccc(c2C(=N[C@@]21CCN(CC2)C(=O)C1=CN=C(CC1)C#N)N)F
InChI	1/C21H22F2N6O/c1-2-29-18-16(23)6-5-15(22)17(18)19(25)27-21(29)7-9-28(10-8-21)20(30)13-3-4-14(11-24)26-12-13/h5-6,12H,2-4,7-10H2,1H3,(H2,25,27)/f/h25H2
InChI_3D	1S/C21H22F2N6O/c1-2-29-18-16(23)6-5-15(22)17(18)19(25)27-21(29)7-9-28(10-8-21)20(30)13-3-4-14(11-24)26-12-13/h5-6,12H,2-4,7-10H2,1H3,(H2,25,27)
AuxInfo	1/1/N:20,21,14,13,2,3,15,16,17,18,1,8,11,9,6,7,4,5,10,12,19,29,30,22,27,23,24,26,25,28/E:(7,8)(9,10)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCNNNNNNOFFHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;s4;s2d4;s3d5;;s1;s4;d8;s11;s9;s11s13;;;s15;s16;s15s16;;s20;t1;s8d9;d10s19;s5s19s21;s12s17s18;s10;d12;s6;s7;s2;s3;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;s20;s20;s21;s21;s27;s27;/rC:1.735,2.0001,0;-8.4476,2.1115,0;-8.4461,1.1115,0;-6.7155,2.114,0;-6.7141,1.114,0;-7.5823,2.6128,0;-7.5794,.6128,0;-.8675,1.5027,0;.8675,1.5027,0;-5.8502,2.6153,0;-.8675,.4975,0;-2.3818,-.3797,0;.8675,.4975,0;;-4.9806,.1165,0;-4.1167,1.6178,0;-4.1138,-.3822,0;-3.25,1.119,0;-4.982,1.1165,0;-5.8433,-2.1347,0;-5.8448,-1.1347,0;2.6025,2.4976,0;0,2.0104,0;-4.9835,2.1165,0;-5.8473,.6153,0;-3.2485,.119,0;-5.8517,3.6153,0;-2.3803,-1.3797,0;-7.5837,3.6128,0;-7.5779,-.3872,0;-8.8809,2.3609,0;-8.8788,.8609,0;-1.3012,1.7514,0;1.36,.5838,0;1.0376,.0273,0;.321,-.3833,0;-.321,-.3833,0;-5.1509,-.3536,0;-5.4731,.2026,0;-4.4387,2.0003,0;-3.7959,2.0013,0;-3.7919,-.7648,0;-4.4347,-.7657,0;-3.0796,1.5891,0;-2.7574,1.0329,0;-5.3433,-2.134,0;-6.3433,-2.1355,0;-5.8426,-2.6347,0;-6.3448,-1.1355,0;-5.3448,-1.134,0;-6.2851,3.8646,0;-5.419,3.8659,0;
Duplicates	DB06879_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06879_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06879_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06879_p0_t0.sdf