CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195837_s0 (2538572)

Formula C₂₅H₂₅ClF₂N₆O₂

MW 514.96

InChIKey FJJKQCLMJRNCNE-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 65

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 8

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.14

logP 4.7056

PSA 93.13

MR 137.792

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.74179

PM7_Total_Energy_ev -6314.32762

PM7_Electronic_Energy_ev -55501.91128

PM7_Dipole_Debye 2.83255

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.569

PM7_LUMO_Energy_ev -1.105

PM7_COSMO_Area_square_ang 479.8

PM7_COSMO_Volue_cubic_ang 575.12

PM7_Electron_Affinity_ev 1.105

PM7_Ionization_Energy_ev 8.569

PM7_Energy_Gap_ev 7.464

PM7_Global_Hardness_ev 3.732

PM7_Global_Softness_ev 0.2679528403001072

PM7_Chemical_Potential_ev -4.837

PM7_Electronigativity_ev 4.837

PM7_Back_Donation_Energy_ev -0.933

PM7_Electrophilicity_ev 3.134588558413719

OPENEYE_Name (2~{S})-2-[5-chloro-2-(difluoromethoxy)-4-pyridyl]-1-[(2~{S})-7-methyl-6-pyrimidin-2-yl-spiro[3,4-dihydro-1~{H}-1,8-naphthyridine-2,3'-pyrrolidine]-1'-yl]propan-1-one

SMILES c1cnc(nc1)c2cc3c(nc2C)NC4(CC3)CCN(C4)C(=O)C(c5cc(ncc5Cl)OC(F)F)C

Canonical_SMILES FC(Oc1ncc(c(c1)[C@@H](C(=O)N1CC[C@]2(C1)CCc1c(N2)nc(c(c1)c1ncccn1)C)C)Cl)F

InChI 1/C25H25ClF2N6O2/c1-14(17-11-20(36-24(27)28)31-12-19(17)26)23(35)34-9-6-25(13-34)5-4-16-10-18(15(2)32-21(16)33-25)22-29-7-3-8-30-22/h3,7-8,10-12,14,24H,4-6,9,13H2,1-2H3,(H,32,33)/f/h33H

InChI_3D 1S/C25H25ClF2N6O2/c1-14(17-11-20(36-24(27)28)31-12-19(17)26)23(35)34-9-6-25(13-34)5-4-16-10-18(15(2)32-21(16)33-25)22-29-7-3-8-30-22/h3,7-8,10-12,14,24H,4-6,9,13H2,1-2H3,(H,32,33)/t14-,25-/m0/s1

AuxInfo 1/1/N:23,22,1,16,17,18,4,5,19,2,3,6,20,24,11,8,9,7,10,13,12,14,15,25,21,36,34,35,27,28,26,29,30,31,32,33/E:(7,8)(27,28)(29,30)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFFClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;;d2;s2;d3;d6s9;s7;d8;s3;s7;;s8;s16;;s18;;s17s18s20;s11;;s9s15s23;;s6d13;s4d14;d5s14;d11s12;s12s21;s15s19s20;d15;s13s25;s25;s25;s10;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;s22;s22;s23;s23;s23;s24;s25;s30;/rC:;3.4668,1.0001,0;9.8632,5.8507,0;0,1.0051,0;.8674,-.4976,0;11.8571,5.6383,0;2.6023,1.5026,0;4.3343,1.4976,0;10.2699,4.9371,0;11.2639,4.8268,0;2.6052,2.5026,0;4.3372,2.4976,0;10.4564,6.6622,0;1.7348,1.0051,0;8.6471,2.717,0;5.1989,.9951,0;6.0664,1.4926,0;6.1766,3.4868,0;7.1554,3.6919,0;6.9816,2.0832,0;6.0692,2.4926,0;1.7406,3.0051,0;10.0445,2.9342,0;9.2372,3.5243,0;10.6373,8.3848,0;11.4563,6.5602,0;.8674,1.5126,0;1.7348,0,0;3.4726,3.0001,0;5.2047,2.9951,0;7.6529,2.8244,0;9.0512,1.8023,0;10.0496,7.5757,0;11.4464,7.797,0;9.8283,8.9725,0;11.6666,3.9115,0;-.4327,-.2506,0;3.4654,.5001,0;9.366,5.9037,0;-.4337,1.2538,0;.8674,-.9976,0;12.354,5.5832,0;4.8764,.613,0;5.5192,.6111,0;6.236,1.0222,0;6.559,1.578,0;6.1258,3.9842,0;5.6766,3.4882,0;7.6128,3.8939,0;7.0023,4.1679,0;6.7304,1.6509,0;7.3853,1.7881,0;1.4893,2.5728,0;1.9918,3.4374,0;1.3083,3.2563,0;10.3396,3.3379,0;9.7495,2.5305,0;10.4482,2.6391,0;8.8336,3.8194,0;10.9312,8.7893,0;5.2061,3.4951,0;

Duplicates CHEMBL5195837_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195837_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195837_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195837_s0.sdf

Formula	C₂₅H₂₅ClF₂N₆O₂
MW	514.96
InChIKey	FJJKQCLMJRNCNE-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	65
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	8
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.14
logP	4.7056
PSA	93.13
MR	137.792
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.74179
PM7_Total_Energy_ev	-6314.32762
PM7_Electronic_Energy_ev	-55501.91128
PM7_Dipole_Debye	2.83255
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.569
PM7_LUMO_Energy_ev	-1.105
PM7_COSMO_Area_square_ang	479.8
PM7_COSMO_Volue_cubic_ang	575.12
PM7_Electron_Affinity_ev	1.105
PM7_Ionization_Energy_ev	8.569
PM7_Energy_Gap_ev	7.464
PM7_Global_Hardness_ev	3.732
PM7_Global_Softness_ev	0.2679528403001072
PM7_Chemical_Potential_ev	-4.837
PM7_Electronigativity_ev	4.837
PM7_Back_Donation_Energy_ev	-0.933
PM7_Electrophilicity_ev	3.134588558413719
OPENEYE_Name	(2~{S})-2-[5-chloro-2-(difluoromethoxy)-4-pyridyl]-1-[(2~{S})-7-methyl-6-pyrimidin-2-yl-spiro[3,4-dihydro-1~{H}-1,8-naphthyridine-2,3'-pyrrolidine]-1'-yl]propan-1-one
SMILES	c1cnc(nc1)c2cc3c(nc2C)NC4(CC3)CCN(C4)C(=O)C(c5cc(ncc5Cl)OC(F)F)C
Canonical_SMILES	FC(Oc1ncc(c(c1)[C@@H](C(=O)N1CC[C@]2(C1)CCc1c(N2)nc(c(c1)c1ncccn1)C)C)Cl)F
InChI	1/C25H25ClF2N6O2/c1-14(17-11-20(36-24(27)28)31-12-19(17)26)23(35)34-9-6-25(13-34)5-4-16-10-18(15(2)32-21(16)33-25)22-29-7-3-8-30-22/h3,7-8,10-12,14,24H,4-6,9,13H2,1-2H3,(H,32,33)/f/h33H
InChI_3D	1S/C25H25ClF2N6O2/c1-14(17-11-20(36-24(27)28)31-12-19(17)26)23(35)34-9-6-25(13-34)5-4-16-10-18(15(2)32-21(16)33-25)22-29-7-3-8-30-22/h3,7-8,10-12,14,24H,4-6,9,13H2,1-2H3,(H,32,33)/t14-,25-/m0/s1
AuxInfo	1/1/N:23,22,1,16,17,18,4,5,19,2,3,6,20,24,11,8,9,7,10,13,12,14,15,25,21,36,34,35,27,28,26,29,30,31,32,33/E:(7,8)(27,28)(29,30)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFFClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;;d2;s2;d3;d6s9;s7;d8;s3;s7;;s8;s16;;s18;;s17s18s20;s11;;s9s15s23;;s6d13;s4d14;d5s14;d11s12;s12s21;s15s19s20;d15;s13s25;s25;s25;s10;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;s22;s22;s23;s23;s23;s24;s25;s30;/rC:;3.4668,1.0001,0;9.8632,5.8507,0;0,1.0051,0;.8674,-.4976,0;11.8571,5.6383,0;2.6023,1.5026,0;4.3343,1.4976,0;10.2699,4.9371,0;11.2639,4.8268,0;2.6052,2.5026,0;4.3372,2.4976,0;10.4564,6.6622,0;1.7348,1.0051,0;8.6471,2.717,0;5.1989,.9951,0;6.0664,1.4926,0;6.1766,3.4868,0;7.1554,3.6919,0;6.9816,2.0832,0;6.0692,2.4926,0;1.7406,3.0051,0;10.0445,2.9342,0;9.2372,3.5243,0;10.6373,8.3848,0;11.4563,6.5602,0;.8674,1.5126,0;1.7348,0,0;3.4726,3.0001,0;5.2047,2.9951,0;7.6529,2.8244,0;9.0512,1.8023,0;10.0496,7.5757,0;11.4464,7.797,0;9.8283,8.9725,0;11.6666,3.9115,0;-.4327,-.2506,0;3.4654,.5001,0;9.366,5.9037,0;-.4337,1.2538,0;.8674,-.9976,0;12.354,5.5832,0;4.8764,.613,0;5.5192,.6111,0;6.236,1.0222,0;6.559,1.578,0;6.1258,3.9842,0;5.6766,3.4882,0;7.6128,3.8939,0;7.0023,4.1679,0;6.7304,1.6509,0;7.3853,1.7881,0;1.4893,2.5728,0;1.9918,3.4374,0;1.3083,3.2563,0;10.3396,3.3379,0;9.7495,2.5305,0;10.4482,2.6391,0;8.8336,3.8194,0;10.9312,8.7893,0;5.2061,3.4951,0;
Duplicates	CHEMBL5195837_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195837_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195837_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195837_s0.sdf