CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193942 (2536502)

Formula C₂₈H₂₄FN₅O₂

MW 481.53

InChIKey MLZFQUIEECNEMP-PUXXYCQMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

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 0

XLogP3 0

XLogP 3.82

logP 4.8245

PSA 90.98

MR 140.122

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 9.29291

PM7_Total_Energy_ev -5748.72603

PM7_Electronic_Energy_ev -55277.68788

PM7_Dipole_Debye 3.45069

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.114

PM7_LUMO_Energy_ev -1.08

PM7_COSMO_Area_square_ang 421.28

PM7_COSMO_Volue_cubic_ang 575.48

PM7_Electron_Affinity_ev 1.08

PM7_Ionization_Energy_ev 9.114

PM7_Energy_Gap_ev 8.034

PM7_Global_Hardness_ev 4.017

PM7_Global_Softness_ev 0.24894199651481205

PM7_Chemical_Potential_ev -5.097

PM7_Electronigativity_ev 5.097

PM7_Back_Donation_Energy_ev -1.00425

PM7_Electrophilicity_ev 3.2336829723674385

OPENEYE_Name ~{N}-[[2-fluoro-4-[5-(1-prop-2-enoyl-3,6-dihydro-2~{H}-pyridin-4-yl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]benzamide

SMILES c1ccc(cc1)C(=O)NCc2ccc(cc2F)c3c4c(c[nH]c4ncn3)C5=CCN(CC5)C(=O)C=C

Canonical_SMILES C=CC(=O)N1CCC(=CC1)c1c[nH]c2c1c(ncn2)c1ccc(c(c1)F)CNC(=O)c1ccccc1

InChI 1/C28H24FN5O2/c1-2-24(35)34-12-10-18(11-13-34)22-16-30-27-25(22)26(32-17-33-27)20-8-9-21(23(29)14-20)15-31-28(36)19-6-4-3-5-7-19/h2-10,14,16-17H,1,11-13,15H2,(H,31,36)(H,30,32,33)/f/h30-31H

InChI_3D 1S/C28H24FN5O2/c1-2-24(35)34-12-10-18(11-13-34)22-16-30-27-25(22)26(32-17-33-27)20-8-9-21(23(29)14-20)15-31-28(36)19-6-4-3-5-7-19/h2-10,14,16-17H,1,11-13,15H2,(H,31,36)(H,30,32,33)

AuxInfo 1/1/N:21,22,1,2,3,5,6,4,7,19,26,25,27,8,28,9,10,20,14,12,15,13,16,24,11,17,18,23,36,31,33,29,30,32,35,34/E:(4,5)(6,7)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;;;s4d8;d9s11;d5s6;s7;s8d15;d11s12;s11;;s13d19;;d21;s14;s22;s19;s20;s26;s15;d10s17;s10d18;s9s18;s24s25s27;s23s28;d23;d24;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s21;s21;s22;s25;s25;s26;s26;s27;s27;s28;s28;s31;s33;/rC:-2.6677,8.7162,0;-1.8024,8.2149,0;-3.5374,8.2225,0;-.9605,1.6982,0;-1.8068,7.2097,0;-3.5418,7.2173,0;-.9561,2.6982,0;-2.6956,1.7008,0;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;-1.8258,1.1969,0;;-2.6765,6.7058,0;-1.8259,3.2021,0;-2.7001,2.7059,0;-1.8258,.1969,0;-.9578,-1.3181,0;-.1304,2.4056,0;.5408,1.6643,0;1.1111,6.2216,0;.8021,5.2705,0;-2.6809,5.7058,0;1.4712,4.5274,0;.1802,3.3616,0;1.5196,1.8694,0;1.8303,2.8254,0;-1.8215,4.202,0;-2.6938,-.311,0;-1.8258,-1.8147,0;0,-1.6294,0;1.1622,3.5763,0;-1.8171,5.202,0;-3.5491,5.2097,0;2.4494,4.7352,0;-3.5654,3.2072,0;-2.6655,9.2162,0;-1.3686,8.4636,0;-3.9689,8.4751,0;-.5278,1.4475,0;-1.3742,6.9591,0;-3.9766,6.9705,0;-.5224,2.9469,0;-3.1282,1.4501,0;1.092,-.8146,0;-3.1265,-1.5674,0;-.6194,2.3009,0;1.6002,6.3255,0;.7766,6.5932,0;.313,5.1666,0;-.3151,3.4302,0;.1608,3.8612,0;2.0147,1.7993,0;1.5361,1.3696,0;2.1397,3.2181,0;2.2713,2.5897,0;-2.3215,4.2042,0;-1.3215,4.1998,0;.1545,-2.1049,0;-1.383,5.4501,0;

Duplicates CHEMBL5193942

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193942.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193942.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193942.sdf

Formula	C₂₈H₂₄FN₅O₂
MW	481.53
InChIKey	MLZFQUIEECNEMP-PUXXYCQMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
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	0
XLogP3	0
XLogP	3.82
logP	4.8245
PSA	90.98
MR	140.122
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	9.29291
PM7_Total_Energy_ev	-5748.72603
PM7_Electronic_Energy_ev	-55277.68788
PM7_Dipole_Debye	3.45069
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.114
PM7_LUMO_Energy_ev	-1.08
PM7_COSMO_Area_square_ang	421.28
PM7_COSMO_Volue_cubic_ang	575.48
PM7_Electron_Affinity_ev	1.08
PM7_Ionization_Energy_ev	9.114
PM7_Energy_Gap_ev	8.034
PM7_Global_Hardness_ev	4.017
PM7_Global_Softness_ev	0.24894199651481205
PM7_Chemical_Potential_ev	-5.097
PM7_Electronigativity_ev	5.097
PM7_Back_Donation_Energy_ev	-1.00425
PM7_Electrophilicity_ev	3.2336829723674385
OPENEYE_Name	~{N}-[[2-fluoro-4-[5-(1-prop-2-enoyl-3,6-dihydro-2~{H}-pyridin-4-yl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]benzamide
SMILES	c1ccc(cc1)C(=O)NCc2ccc(cc2F)c3c4c(c[nH]c4ncn3)C5=CCN(CC5)C(=O)C=C
Canonical_SMILES	C=CC(=O)N1CCC(=CC1)c1c[nH]c2c1c(ncn2)c1ccc(c(c1)F)CNC(=O)c1ccccc1
InChI	1/C28H24FN5O2/c1-2-24(35)34-12-10-18(11-13-34)22-16-30-27-25(22)26(32-17-33-27)20-8-9-21(23(29)14-20)15-31-28(36)19-6-4-3-5-7-19/h2-10,14,16-17H,1,11-13,15H2,(H,31,36)(H,30,32,33)/f/h30-31H
InChI_3D	1S/C28H24FN5O2/c1-2-24(35)34-12-10-18(11-13-34)22-16-30-27-25(22)26(32-17-33-27)20-8-9-21(23(29)14-20)15-31-28(36)19-6-4-3-5-7-19/h2-10,14,16-17H,1,11-13,15H2,(H,31,36)(H,30,32,33)
AuxInfo	1/1/N:21,22,1,2,3,5,6,4,7,19,26,25,27,8,28,9,10,20,14,12,15,13,16,24,11,17,18,23,36,31,33,29,30,32,35,34/E:(4,5)(6,7)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;;;s4d8;d9s11;d5s6;s7;s8d15;d11s12;s11;;s13d19;;d21;s14;s22;s19;s20;s26;s15;d10s17;s10d18;s9s18;s24s25s27;s23s28;d23;d24;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s21;s21;s22;s25;s25;s26;s26;s27;s27;s28;s28;s31;s33;/rC:-2.6677,8.7162,0;-1.8024,8.2149,0;-3.5374,8.2225,0;-.9605,1.6982,0;-1.8068,7.2097,0;-3.5418,7.2173,0;-.9561,2.6982,0;-2.6956,1.7008,0;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;-1.8258,1.1969,0;;-2.6765,6.7058,0;-1.8259,3.2021,0;-2.7001,2.7059,0;-1.8258,.1969,0;-.9578,-1.3181,0;-.1304,2.4056,0;.5408,1.6643,0;1.1111,6.2216,0;.8021,5.2705,0;-2.6809,5.7058,0;1.4712,4.5274,0;.1802,3.3616,0;1.5196,1.8694,0;1.8303,2.8254,0;-1.8215,4.202,0;-2.6938,-.311,0;-1.8258,-1.8147,0;0,-1.6294,0;1.1622,3.5763,0;-1.8171,5.202,0;-3.5491,5.2097,0;2.4494,4.7352,0;-3.5654,3.2072,0;-2.6655,9.2162,0;-1.3686,8.4636,0;-3.9689,8.4751,0;-.5278,1.4475,0;-1.3742,6.9591,0;-3.9766,6.9705,0;-.5224,2.9469,0;-3.1282,1.4501,0;1.092,-.8146,0;-3.1265,-1.5674,0;-.6194,2.3009,0;1.6002,6.3255,0;.7766,6.5932,0;.313,5.1666,0;-.3151,3.4302,0;.1608,3.8612,0;2.0147,1.7993,0;1.5361,1.3696,0;2.1397,3.2181,0;2.2713,2.5897,0;-2.3215,4.2042,0;-1.3215,4.1998,0;.1545,-2.1049,0;-1.383,5.4501,0;
Duplicates	CHEMBL5193942
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193942.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193942.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193942.sdf