CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191927 (2534276)

Formula C₂₆H₂₉F₂N₇O

MW 493.56

InChIKey OOVCQGINOJOBDW-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.15

logP 3.8292

PSA 67.84

MR 149.416

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -8.58079

PM7_Total_Energy_ev -6113.34076

PM7_Electronic_Energy_ev -55792.51852

PM7_Dipole_Debye 6.90797

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.673

PM7_LUMO_Energy_ev -0.242

PM7_COSMO_Area_square_ang 475.87

PM7_COSMO_Volue_cubic_ang 576.77

PM7_Electron_Affinity_ev 0.242

PM7_Ionization_Energy_ev 7.673

PM7_Energy_Gap_ev 7.431

PM7_Global_Hardness_ev 3.7155

PM7_Global_Softness_ev 0.26914278024491994

PM7_Chemical_Potential_ev -3.9575

PM7_Electronigativity_ev 3.9575

PM7_Back_Donation_Energy_ev -0.928875

PM7_Electrophilicity_ev 2.1076310388911317

OPENEYE_Name 1-[4-[4-[[5-fluoro-4-(8-fluoro-1-methyl-3,5-dihydro-2~{H}-1,4-benzodiazepin-4-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone

SMILES c1cc(cc2c1CN(CCN2C)c3c(cnc(n3)Nc4ccc(cc4)N5CCN(CC5)C(=O)C)F)F

Canonical_SMILES Fc1ccc2c(c1)N(C)CCN(C2)c1nc(ncc1F)Nc1ccc(cc1)N1CCN(CC1)C(=O)C

InChI 1/C26H29F2N7O/c1-18(36)33-11-13-34(14-12-33)22-7-5-21(6-8-22)30-26-29-16-23(28)25(31-26)35-10-9-32(2)24-15-20(27)4-3-19(24)17-35/h3-8,15-16H,9-14,17H2,1-2H3,(H,29,30,31)/f/h30H

InChI_3D 1S/C26H29F2N7O/c1-18(36)33-11-13-34(14-12-33)22-7-5-21(6-8-22)30-26-29-16-23(28)25(31-26)35-10-9-32(2)24-15-20(27)4-3-19(24)17-35/h3-8,15-16H,9-14,17H2,1-2H3,(H,29,30,31)

AuxInfo 1/1/N:25,26,1,6,4,5,2,3,21,22,23,24,19,20,7,8,18,17,9,13,12,10,14,11,15,16,35,36,27,33,28,30,32,29,31,34/E:(5,6)(7,8)(11,12)(13,14)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;;s1;s2d3;s7d9;s4d5;s6d7;d8;s14;;;s9;;;;s21;s19;s20;s17;;s8d16;d15s16;s10s19s20;s11s21s26;s15s18s22;s17s23s24;s12s16;d17;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;s33;/rC:.9648,-.2906,0;8.3865,-2.2933,0;9.4534,-.9251,0;7.5938,-1.6752,0;8.6607,-.307,0;;.5003,1.6662,0;4.9408,-1.8045,0;1.6906,.4013,0;9.3123,-1.9151,0;1.4584,1.3796,0;7.7269,-.6789,0;-.2322,.9784,0;4.1499,-1.1842,0;4.2937,-.1946,0;6.0114,-.4395,0;12.4747,-4.381,0;2.6022,-.0243,0;9.9599,-3.52,0;11.0266,-2.1519,0;3.0873,2.1814,0;3.7246,1.4039,0;10.7526,-4.138,0;11.8193,-2.77,0;13.4016,-4.0055,0;1.6379,3.0716,0;5.8754,-1.4352,0;5.2206,.1808,0;10.1009,-2.53,0;2.0794,2.1743,0;3.5069,.4226,0;11.6861,-3.7661,0;6.9382,-.064,0;12.3365,-5.3714,0;-1.1899,1.2662,0;3.2215,-1.5557,0;1.081,-.7769,0;8.3181,-2.7886,0;9.917,-.738,0;7.131,-1.8643,0;8.7312,.188,0;-.3639,-.3429,0;.3855,2.1528,0;4.8688,-2.2993,0;2.9181,-.4119,0;2.2949,-.4187,0;9.4845,-3.3651,0;9.7252,-3.9615,0;11.3976,-1.8167,0;10.7605,-1.7286,0;2.9716,2.6678,0;3.5353,2.4034,0;4.032,1.7982,0;4.1769,1.1908,0;10.3807,-4.4722,0;11.0163,-4.5628,0;12.2955,-2.9222,0;12.0527,-2.3278,0;13.5893,-4.4689,0;13.2138,-3.542,0;13.865,-3.8177,0;1.1893,2.8508,0;2.0865,3.2923,0;1.4172,3.5202,0;7.0074,.4312,0;

Duplicates CHEMBL5191927

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191927.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191927.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191927.sdf

Formula	C₂₆H₂₉F₂N₇O
MW	493.56
InChIKey	OOVCQGINOJOBDW-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.15
logP	3.8292
PSA	67.84
MR	149.416
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-8.58079
PM7_Total_Energy_ev	-6113.34076
PM7_Electronic_Energy_ev	-55792.51852
PM7_Dipole_Debye	6.90797
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.673
PM7_LUMO_Energy_ev	-0.242
PM7_COSMO_Area_square_ang	475.87
PM7_COSMO_Volue_cubic_ang	576.77
PM7_Electron_Affinity_ev	0.242
PM7_Ionization_Energy_ev	7.673
PM7_Energy_Gap_ev	7.431
PM7_Global_Hardness_ev	3.7155
PM7_Global_Softness_ev	0.26914278024491994
PM7_Chemical_Potential_ev	-3.9575
PM7_Electronigativity_ev	3.9575
PM7_Back_Donation_Energy_ev	-0.928875
PM7_Electrophilicity_ev	2.1076310388911317
OPENEYE_Name	1-[4-[4-[[5-fluoro-4-(8-fluoro-1-methyl-3,5-dihydro-2~{H}-1,4-benzodiazepin-4-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
SMILES	c1cc(cc2c1CN(CCN2C)c3c(cnc(n3)Nc4ccc(cc4)N5CCN(CC5)C(=O)C)F)F
Canonical_SMILES	Fc1ccc2c(c1)N(C)CCN(C2)c1nc(ncc1F)Nc1ccc(cc1)N1CCN(CC1)C(=O)C
InChI	1/C26H29F2N7O/c1-18(36)33-11-13-34(14-12-33)22-7-5-21(6-8-22)30-26-29-16-23(28)25(31-26)35-10-9-32(2)24-15-20(27)4-3-19(24)17-35/h3-8,15-16H,9-14,17H2,1-2H3,(H,29,30,31)/f/h30H
InChI_3D	1S/C26H29F2N7O/c1-18(36)33-11-13-34(14-12-33)22-7-5-21(6-8-22)30-26-29-16-23(28)25(31-26)35-10-9-32(2)24-15-20(27)4-3-19(24)17-35/h3-8,15-16H,9-14,17H2,1-2H3,(H,29,30,31)
AuxInfo	1/1/N:25,26,1,6,4,5,2,3,21,22,23,24,19,20,7,8,18,17,9,13,12,10,14,11,15,16,35,36,27,33,28,30,32,29,31,34/E:(5,6)(7,8)(11,12)(13,14)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;;s1;s2d3;s7d9;s4d5;s6d7;d8;s14;;;s9;;;;s21;s19;s20;s17;;s8d16;d15s16;s10s19s20;s11s21s26;s15s18s22;s17s23s24;s12s16;d17;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;s33;/rC:.9648,-.2906,0;8.3865,-2.2933,0;9.4534,-.9251,0;7.5938,-1.6752,0;8.6607,-.307,0;;.5003,1.6662,0;4.9408,-1.8045,0;1.6906,.4013,0;9.3123,-1.9151,0;1.4584,1.3796,0;7.7269,-.6789,0;-.2322,.9784,0;4.1499,-1.1842,0;4.2937,-.1946,0;6.0114,-.4395,0;12.4747,-4.381,0;2.6022,-.0243,0;9.9599,-3.52,0;11.0266,-2.1519,0;3.0873,2.1814,0;3.7246,1.4039,0;10.7526,-4.138,0;11.8193,-2.77,0;13.4016,-4.0055,0;1.6379,3.0716,0;5.8754,-1.4352,0;5.2206,.1808,0;10.1009,-2.53,0;2.0794,2.1743,0;3.5069,.4226,0;11.6861,-3.7661,0;6.9382,-.064,0;12.3365,-5.3714,0;-1.1899,1.2662,0;3.2215,-1.5557,0;1.081,-.7769,0;8.3181,-2.7886,0;9.917,-.738,0;7.131,-1.8643,0;8.7312,.188,0;-.3639,-.3429,0;.3855,2.1528,0;4.8688,-2.2993,0;2.9181,-.4119,0;2.2949,-.4187,0;9.4845,-3.3651,0;9.7252,-3.9615,0;11.3976,-1.8167,0;10.7605,-1.7286,0;2.9716,2.6678,0;3.5353,2.4034,0;4.032,1.7982,0;4.1769,1.1908,0;10.3807,-4.4722,0;11.0163,-4.5628,0;12.2955,-2.9222,0;12.0527,-2.3278,0;13.5893,-4.4689,0;13.2138,-3.542,0;13.865,-3.8177,0;1.1893,2.8508,0;2.0865,3.2923,0;1.4172,3.5202,0;7.0074,.4312,0;
Duplicates	CHEMBL5191927
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191927.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191927.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191927.sdf