CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188488_p7 (2530479)

Formula C₂₃H₂₃F₃N₃O

MW 414.45

InChIKey XJCTUPHYQQWISL-GUMFBKFGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 57

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.2

logP 4.9719

PSA 49.33

MR 118.257

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 23.69033

PM7_Total_Energy_ev -5380.08752

PM7_Electronic_Energy_ev -42444.65417

PM7_Dipole_Debye 22.74658

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.899

PM7_LUMO_Energy_ev -4.422

PM7_COSMO_Area_square_ang 400.58

PM7_COSMO_Volue_cubic_ang 477.37

PM7_Electron_Affinity_ev 4.422

PM7_Ionization_Energy_ev 10.899

PM7_Energy_Gap_ev 6.477

PM7_Global_Hardness_ev 3.2385

PM7_Global_Softness_ev 0.3087849312953528

PM7_Chemical_Potential_ev -7.6605

PM7_Electronigativity_ev 7.6605

PM7_Back_Donation_Energy_ev -0.809625

PM7_Electrophilicity_ev 9.060253242241778

OPENEYE_Name 2-[3-[(4,4-difluoropiperidin-1-ium-1-yl)methyl]phenyl]-6-fluoro-3,10-diazatricyclo[6.4.1.0^{4,13}]trideca-1,4(13),5,7-tetraen-9-one

SMILES c1cc(cc(c1)C[NH+]2CCC(CC2)(F)F)c3c4c5c(cc(cc5[nH]3)F)C(=O)NCC4

Canonical_SMILES Fc1cc2[nH]c(c3c2c(c1)C(=O)NCC3)c1cccc(c1)C[NH+]1CCC(CC1)(F)F

InChI 1/C23H22F3N3O/c24-16-11-18-20-17(4-7-27-22(18)30)21(28-19(20)12-16)15-3-1-2-14(10-15)13-29-8-5-23(25,26)6-9-29/h1-3,10-12,28H,4-9,13H2,(H,27,30)/p+1/fC23H23F3N3O/h27,29H/q+1

InChI_3D 1S/C23H22F3N3O/c24-16-11-18-20-17(4-7-27-22(18)30)21(28-19(20)12-16)15-3-1-2-14(10-15)13-29-8-5-23(25,26)6-9-29/h1-3,10-12,28H,4-9,13H2,(H,27,30)/p+1

AuxInfo 1/1/N:1,3,2,16,17,18,19,20,21,4,5,6,23,11,8,13,10,9,12,7,14,15,22,28,29,30,25,24,26,27/E:(5,6)(8,9)(25,26)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCNNN+OFFFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2d4;d5s7;s7;d3s4;s6d7;s5d6;s8d10;s9;s10;;;s16;s17;s18;s17s18;s11;s12s14;s15s19;s20s21s23;d15;s13;s22;s22;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s23;s23;s24;s25;s26;/rC:-2.0831,5.8295,0;-3.0671,5.6511,0;-1.4355,5.0607,0;-2.7624,3.9429,0;-7.5286,3.4755,0;-6.937,5.1034,0;-5.823,3.7771,0;-3.41,4.7117,0;-6.5887,3.134,0;-4.8326,3.6385,0;-1.7718,4.1135,0;-5.9971,4.7619,0;-7.7027,4.4602,0;-4.3947,4.5375,0;-6.5632,2.1343,0;-4.386,2.6899,0;-.8675,.4975,0;.8675,.4975,0;-4.7968,1.7781,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.1275,3.3488,0;-5.1144,5.2318,0;-5.7658,1.5309,0;0,2.0104,0;-7.4529,1.6776,0;-8.6426,4.8017,0;.642,-.7667,0;-.642,-.7667,0;-1.9137,6.2999,0;-3.3892,6.0334,0;-.9435,5.15,0;-2.9338,3.4732,0;-7.9114,3.1539,0;-7.0241,5.5957,0;-4.0032,3.0115,0;-3.9873,2.3882,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-4.3067,1.6793,0;-4.7841,1.2783,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.7451,3.6709,0;-1.5099,3.0266,0;-5.0451,5.727,0;-5.8646,1.0407,0;.3221,2.3928,0;

Duplicates CHEMBL5188488_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188488_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188488_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188488_p7.sdf

Formula	C₂₃H₂₃F₃N₃O
MW	414.45
InChIKey	XJCTUPHYQQWISL-GUMFBKFGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	57
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.2
logP	4.9719
PSA	49.33
MR	118.257
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	23.69033
PM7_Total_Energy_ev	-5380.08752
PM7_Electronic_Energy_ev	-42444.65417
PM7_Dipole_Debye	22.74658
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.899
PM7_LUMO_Energy_ev	-4.422
PM7_COSMO_Area_square_ang	400.58
PM7_COSMO_Volue_cubic_ang	477.37
PM7_Electron_Affinity_ev	4.422
PM7_Ionization_Energy_ev	10.899
PM7_Energy_Gap_ev	6.477
PM7_Global_Hardness_ev	3.2385
PM7_Global_Softness_ev	0.3087849312953528
PM7_Chemical_Potential_ev	-7.6605
PM7_Electronigativity_ev	7.6605
PM7_Back_Donation_Energy_ev	-0.809625
PM7_Electrophilicity_ev	9.060253242241778
OPENEYE_Name	2-[3-[(4,4-difluoropiperidin-1-ium-1-yl)methyl]phenyl]-6-fluoro-3,10-diazatricyclo[6.4.1.0^{4,13}]trideca-1,4(13),5,7-tetraen-9-one
SMILES	c1cc(cc(c1)C[NH+]2CCC(CC2)(F)F)c3c4c5c(cc(cc5[nH]3)F)C(=O)NCC4
Canonical_SMILES	Fc1cc2[nH]c(c3c2c(c1)C(=O)NCC3)c1cccc(c1)C[NH+]1CCC(CC1)(F)F
InChI	1/C23H22F3N3O/c24-16-11-18-20-17(4-7-27-22(18)30)21(28-19(20)12-16)15-3-1-2-14(10-15)13-29-8-5-23(25,26)6-9-29/h1-3,10-12,28H,4-9,13H2,(H,27,30)/p+1/fC23H23F3N3O/h27,29H/q+1
InChI_3D	1S/C23H22F3N3O/c24-16-11-18-20-17(4-7-27-22(18)30)21(28-19(20)12-16)15-3-1-2-14(10-15)13-29-8-5-23(25,26)6-9-29/h1-3,10-12,28H,4-9,13H2,(H,27,30)/p+1
AuxInfo	1/1/N:1,3,2,16,17,18,19,20,21,4,5,6,23,11,8,13,10,9,12,7,14,15,22,28,29,30,25,24,26,27/E:(5,6)(8,9)(25,26)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCNNN+OFFFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2d4;d5s7;s7;d3s4;s6d7;s5d6;s8d10;s9;s10;;;s16;s17;s18;s17s18;s11;s12s14;s15s19;s20s21s23;d15;s13;s22;s22;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s23;s23;s24;s25;s26;/rC:-2.0831,5.8295,0;-3.0671,5.6511,0;-1.4355,5.0607,0;-2.7624,3.9429,0;-7.5286,3.4755,0;-6.937,5.1034,0;-5.823,3.7771,0;-3.41,4.7117,0;-6.5887,3.134,0;-4.8326,3.6385,0;-1.7718,4.1135,0;-5.9971,4.7619,0;-7.7027,4.4602,0;-4.3947,4.5375,0;-6.5632,2.1343,0;-4.386,2.6899,0;-.8675,.4975,0;.8675,.4975,0;-4.7968,1.7781,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.1275,3.3488,0;-5.1144,5.2318,0;-5.7658,1.5309,0;0,2.0104,0;-7.4529,1.6776,0;-8.6426,4.8017,0;.642,-.7667,0;-.642,-.7667,0;-1.9137,6.2999,0;-3.3892,6.0334,0;-.9435,5.15,0;-2.9338,3.4732,0;-7.9114,3.1539,0;-7.0241,5.5957,0;-4.0032,3.0115,0;-3.9873,2.3882,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-4.3067,1.6793,0;-4.7841,1.2783,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.7451,3.6709,0;-1.5099,3.0266,0;-5.0451,5.727,0;-5.8646,1.0407,0;.3221,2.3928,0;
Duplicates	CHEMBL5188488_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188488_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188488_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188488_p7.sdf