CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187976_p0 (2529916)

Formula C₂₉H₂₅F₄N₅O₂

MW 551.55

InChIKey QYEIGOLYQJQLSY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 40

Number_Rings 6

Number_Bonds 70

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.02

logP 5.8693

PSA 83.4

MR 150.182

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -81.86806

PM7_Total_Energy_ev -7280.21283

PM7_Electronic_Energy_ev -68767.07222

PM7_Dipole_Debye 7.45047

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.894

PM7_LUMO_Energy_ev -1.495

PM7_COSMO_Area_square_ang 475.07

PM7_COSMO_Volue_cubic_ang 618.18

PM7_Electron_Affinity_ev 1.495

PM7_Ionization_Energy_ev 8.894

PM7_Energy_Gap_ev 7.399

PM7_Global_Hardness_ev 3.6995

PM7_Global_Softness_ev 0.27030679821597514

PM7_Chemical_Potential_ev -5.1945

PM7_Electronigativity_ev 5.1945

PM7_Back_Donation_Energy_ev -0.924875

PM7_Electrophilicity_ev 3.6468212258413297

OPENEYE_Name 4-[4-[(1~{S},5~{R})-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-(difluoromethyl)-8-fluoro-5-isopropoxy-pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoro-naphthalen-2-ol

SMILES C#Cc1c2c(ccc1F)cc(cc2c3c(c4c(c(nc(n4)C(F)F)N5CC6CCC(C5)N6)c(n3)OC(C)C)F)O

Canonical_SMILES C#Cc1c(F)ccc2c1c(cc(c2)O)c1nc(OC(C)C)c2c(c1F)nc(nc2N1C[C@@H]2CC[C@H](C1)N2)C(F)F

InChI 1/C29H25F4N5O2/c1-4-18-20(30)8-5-14-9-17(39)10-19(21(14)18)24-23(31)25-22(29(36-24)40-13(2)3)28(37-27(35-25)26(32)33)38-11-15-6-7-16(12-38)34-15/h1,5,8-10,13,15-16,26,34,39H,6-7,11-12H2,2-3H3

InChI_3D 1S/C29H25F4N5O2/c1-4-18-20(30)8-5-14-9-17(39)10-19(21(14)18)24-23(31)25-22(29(36-24)40-13(2)3)28(37-27(35-25)26(32)33)38-11-15-6-7-16(12-38)34-15/h1,5,8-10,13,15-16,26,34,39H,6-7,11-12H2,2-3H3/t15-,16+

AuxInfo 1/0/N:1,26,27,2,3,20,21,4,5,6,22,23,29,8,24,25,13,7,11,14,9,10,15,16,12,28,19,17,18,37,38,39,40,33,30,31,32,34,35,36/E:(2,3)(6,7)(11,12)(15,16)(32,33)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOFFFFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;;s2;s3d5;s7s8;;s6d9;d10;s5d6;s4d7;s12;s11d15;s10;s10;;;s20;;;s20s22;s21s23;;;s19;s26s27;s12d19;s16d18;d17s19;s24s25;s17s22s23;s13;s18s29;s14;s15;s28;s28;s1;s3;s4;s5;s6;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s26;s26;s27;s27;s27;s28;s29;s33;s35;/rC:-1.0799,1.3717,0;-.2153,1.8743,0;2.3895,3.3852,0;1.5199,3.8887,0;3.2569,1.8815,0;2.3892,.3779,0;.6492,2.3768,0;2.391,2.3851,0;1.5209,1.8809,0;-1.7364,-1.0079,0;1.5153,.8754,0;-1.7377,-.0022,0;3.26,.881,0;.6497,3.3845,0;-.8723,.5045,0;;-2.6056,-1.5057,0;-.8697,-1.5068,0;-3.4735,-.0022,0;-2.1079,-5.7106,0;-3.1135,-5.7066,0;-1.7396,-3.7548,0;-3.4772,-3.7566,0;-1.7386,-4.7604,0;-3.4762,-4.7622,0;.4962,-2.1409,0;.8621,-3.507,0;-4.341,.4953,0;-.0039,-3.0069,0;-2.6056,.5056,0;.0013,-1.0057,0;-3.4735,-1.0079,0;-2.5485,-4.1609,0;-2.6062,-3.2557,0;4.1269,.3825,0;-.8698,-2.5068,0;-.2166,3.884,0;-.875,1.5045,0;-4.8385,-.3722,0;-3.8435,1.3628,0;-1.5122,1.1204,0;2.8224,3.6352,0;1.5198,4.3887,0;3.6899,2.1315,0;2.3907,-.1221,0;-1.6233,-5.8335,0;-2.1709,-6.2066,0;-3.0539,-6.2031,0;-3.5988,-5.827,0;-1.5691,-3.2847,0;-1.2471,-3.8411,0;-3.9696,-3.8435,0;-3.6479,-3.2867,0;-1.2471,-4.8523,0;-3.9677,-4.8536,0;.0633,-1.8909,0;.9292,-2.391,0;.7463,-1.708,0;1.1122,-3.074,0;1.2951,-3.7571,0;.6121,-3.94,0;-4.7747,.744,0;-.2539,-3.4399,0;-2.533,-3.6612,0;4.5594,.6332,0;

Duplicates CHEMBL5187976_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187976_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187976_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187976_p0.sdf

Formula	C₂₉H₂₅F₄N₅O₂
MW	551.55
InChIKey	QYEIGOLYQJQLSY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	40
Number_Rings	6
Number_Bonds	70
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.02
logP	5.8693
PSA	83.4
MR	150.182
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-81.86806
PM7_Total_Energy_ev	-7280.21283
PM7_Electronic_Energy_ev	-68767.07222
PM7_Dipole_Debye	7.45047
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.894
PM7_LUMO_Energy_ev	-1.495
PM7_COSMO_Area_square_ang	475.07
PM7_COSMO_Volue_cubic_ang	618.18
PM7_Electron_Affinity_ev	1.495
PM7_Ionization_Energy_ev	8.894
PM7_Energy_Gap_ev	7.399
PM7_Global_Hardness_ev	3.6995
PM7_Global_Softness_ev	0.27030679821597514
PM7_Chemical_Potential_ev	-5.1945
PM7_Electronigativity_ev	5.1945
PM7_Back_Donation_Energy_ev	-0.924875
PM7_Electrophilicity_ev	3.6468212258413297
OPENEYE_Name	4-[4-[(1~{S},5~{R})-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-(difluoromethyl)-8-fluoro-5-isopropoxy-pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoro-naphthalen-2-ol
SMILES	C#Cc1c2c(ccc1F)cc(cc2c3c(c4c(c(nc(n4)C(F)F)N5CC6CCC(C5)N6)c(n3)OC(C)C)F)O
Canonical_SMILES	C#Cc1c(F)ccc2c1c(cc(c2)O)c1nc(OC(C)C)c2c(c1F)nc(nc2N1C[C@@H]2CC[C@H](C1)N2)C(F)F
InChI	1/C29H25F4N5O2/c1-4-18-20(30)8-5-14-9-17(39)10-19(21(14)18)24-23(31)25-22(29(36-24)40-13(2)3)28(37-27(35-25)26(32)33)38-11-15-6-7-16(12-38)34-15/h1,5,8-10,13,15-16,26,34,39H,6-7,11-12H2,2-3H3
InChI_3D	1S/C29H25F4N5O2/c1-4-18-20(30)8-5-14-9-17(39)10-19(21(14)18)24-23(31)25-22(29(36-24)40-13(2)3)28(37-27(35-25)26(32)33)38-11-15-6-7-16(12-38)34-15/h1,5,8-10,13,15-16,26,34,39H,6-7,11-12H2,2-3H3/t15-,16+
AuxInfo	1/0/N:1,26,27,2,3,20,21,4,5,6,22,23,29,8,24,25,13,7,11,14,9,10,15,16,12,28,19,17,18,37,38,39,40,33,30,31,32,34,35,36/E:(2,3)(6,7)(11,12)(15,16)(32,33)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOFFFFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;;s2;s3d5;s7s8;;s6d9;d10;s5d6;s4d7;s12;s11d15;s10;s10;;;s20;;;s20s22;s21s23;;;s19;s26s27;s12d19;s16d18;d17s19;s24s25;s17s22s23;s13;s18s29;s14;s15;s28;s28;s1;s3;s4;s5;s6;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s26;s26;s27;s27;s27;s28;s29;s33;s35;/rC:-1.0799,1.3717,0;-.2153,1.8743,0;2.3895,3.3852,0;1.5199,3.8887,0;3.2569,1.8815,0;2.3892,.3779,0;.6492,2.3768,0;2.391,2.3851,0;1.5209,1.8809,0;-1.7364,-1.0079,0;1.5153,.8754,0;-1.7377,-.0022,0;3.26,.881,0;.6497,3.3845,0;-.8723,.5045,0;;-2.6056,-1.5057,0;-.8697,-1.5068,0;-3.4735,-.0022,0;-2.1079,-5.7106,0;-3.1135,-5.7066,0;-1.7396,-3.7548,0;-3.4772,-3.7566,0;-1.7386,-4.7604,0;-3.4762,-4.7622,0;.4962,-2.1409,0;.8621,-3.507,0;-4.341,.4953,0;-.0039,-3.0069,0;-2.6056,.5056,0;.0013,-1.0057,0;-3.4735,-1.0079,0;-2.5485,-4.1609,0;-2.6062,-3.2557,0;4.1269,.3825,0;-.8698,-2.5068,0;-.2166,3.884,0;-.875,1.5045,0;-4.8385,-.3722,0;-3.8435,1.3628,0;-1.5122,1.1204,0;2.8224,3.6352,0;1.5198,4.3887,0;3.6899,2.1315,0;2.3907,-.1221,0;-1.6233,-5.8335,0;-2.1709,-6.2066,0;-3.0539,-6.2031,0;-3.5988,-5.827,0;-1.5691,-3.2847,0;-1.2471,-3.8411,0;-3.9696,-3.8435,0;-3.6479,-3.2867,0;-1.2471,-4.8523,0;-3.9677,-4.8536,0;.0633,-1.8909,0;.9292,-2.391,0;.7463,-1.708,0;1.1122,-3.074,0;1.2951,-3.7571,0;.6121,-3.94,0;-4.7747,.744,0;-.2539,-3.4399,0;-2.533,-3.6612,0;4.5594,.6332,0;
Duplicates	CHEMBL5187976_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187976_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187976_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187976_p0.sdf