CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188079 (2530020)

Formula C₂₆H₂₃F₃N₆O

MW 492.51

InChIKey YIFYPSOXBLAHDB-QDIHOGQBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 63

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.3

logP 5.4943

PSA 97.89

MR 128.838

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -76.06332

PM7_Total_Energy_ev -6313.11764

PM7_Electronic_Energy_ev -57099.22051

PM7_Dipole_Debye 3.90469

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.642

PM7_LUMO_Energy_ev -1.145

PM7_COSMO_Area_square_ang 431.55

PM7_COSMO_Volue_cubic_ang 560.81

PM7_Electron_Affinity_ev 1.145

PM7_Ionization_Energy_ev 8.642

PM7_Energy_Gap_ev 7.497

PM7_Global_Hardness_ev 3.7485

PM7_Global_Softness_ev 0.2667733760170735

PM7_Chemical_Potential_ev -4.8935

PM7_Electronigativity_ev 4.8935

PM7_Back_Donation_Energy_ev -0.937125

PM7_Electrophilicity_ev 3.194123282646392

OPENEYE_Name 4-amino-~{N}-[(1~{R})-1-pyrimidin-2-ylethyl]-~{N}-[[5-(trifluoromethyl)-2-pyridyl]methyl]-2,3-dihydro-1~{H}-cyclopenta[c]quinoline-8-carboxamide

SMILES c1cc2c(cc1C(=O)N(Cc3ccc(cn3)C(F)(F)F)C(c4ncccn4)C)c5c(c(n2)N)CCC5

Canonical_SMILES C[C@@H](N(C(=O)c1ccc2c(c1)c1CCCc1c(n2)N)Cc1ccc(cn1)C(F)(F)F)c1ncccn1

InChI 1/C26H23F3N6O/c1-15(24-31-10-3-11-32-24)35(14-18-8-7-17(13-33-18)26(27,28)29)25(36)16-6-9-22-21(12-16)19-4-2-5-20(19)23(30)34-22/h3,6-13,15H,2,4-5,14H2,1H3,(H2,30,34)/f/h30H2

InChI_3D 1S/C26H23F3N6O/c1-15(24-31-10-3-11-32-24)35(14-18-8-7-17(13-33-18)26(27,28)29)25(36)16-6-9-22-21(12-16)19-4-2-5-20(19)23(30)34-22/h3,6-13,15H,2,4-5,14H2,1H3,(H2,30,34)/t15-/m1/s1

AuxInfo 1/1/N:23,22,5,20,21,1,2,4,3,7,8,6,9,24,25,11,14,16,12,13,10,15,17,18,19,26,34,35,36,31,28,29,27,30,32,33/E:(10,11)(27,28,29)(31,32)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOFFFHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;d5;s5;;s6;s1d6;d10;s12;s2d9;s3s10;s4;d13;;s11;s12;s13;s20s21;;s16;s18s23;s14;s9d16;s7d18;d8s18;d15s17;s17;s19s24s25;d19;s26;s26;s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s25;s31;s31;/rC:;-2.594,-2.502,0;.8679,-.4978,0;-2.5968,-1.502,0;-5.2106,2.9853,0;.8679,1.5134,0;-4.3431,3.4929,0;-5.202,1.9854,0;-.8588,-2.502,0;1.7358,1.0056,0;0,1.0056,0;2.6012,1.5124,0;3.4726,1.0054,0;-1.7294,-3.0046,0;1.7371,0,0;-1.7263,-.9994,0;3.4748,.0022,0;-3.467,1.9956,0;-.8675,1.5031,0;2.814,2.4976,0;4.224,1.6775,0;3.817,2.5999,0;-2.102,2.3656,0;-1.7292,.0006,0;-2.5995,1.4981,0;-1.7309,-4.0046,0;-.8529,-1.4969,0;-3.467,3.0005,0;-4.3345,1.488,0;2.6038,-.4989,0;4.341,-.4975,0;-1.732,1.0006,0;-.8704,2.5031,0;-.7309,-4.0061,0;-2.7309,-4.003,0;-1.7324,-5.0046,0;-.4327,-.2506,0;-3.027,-2.752,0;.8677,-.9978,0;-3.0302,-1.2526,0;-5.6454,3.2322,0;.8679,2.0134,0;-4.3474,3.9929,0;-5.6336,1.7329,0;-.4266,-2.7533,0;2.3169,2.5515,0;2.8156,2.9976,0;4.6578,1.9261,0;4.5166,1.272,0;3.7146,3.0893,0;4.293,2.7529,0;-1.6683,2.1168,0;-2.5358,2.6143,0;-1.8533,2.7993,0;-2.2291,-.0009,0;-1.2292,.002,0;-2.8483,1.0643,0;4.7739,-.2474,0;4.3412,-.9975,0;

Duplicates CHEMBL5188079

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188079.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188079.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188079.sdf

Formula	C₂₆H₂₃F₃N₆O
MW	492.51
InChIKey	YIFYPSOXBLAHDB-QDIHOGQBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	63
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.3
logP	5.4943
PSA	97.89
MR	128.838
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-76.06332
PM7_Total_Energy_ev	-6313.11764
PM7_Electronic_Energy_ev	-57099.22051
PM7_Dipole_Debye	3.90469
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.642
PM7_LUMO_Energy_ev	-1.145
PM7_COSMO_Area_square_ang	431.55
PM7_COSMO_Volue_cubic_ang	560.81
PM7_Electron_Affinity_ev	1.145
PM7_Ionization_Energy_ev	8.642
PM7_Energy_Gap_ev	7.497
PM7_Global_Hardness_ev	3.7485
PM7_Global_Softness_ev	0.2667733760170735
PM7_Chemical_Potential_ev	-4.8935
PM7_Electronigativity_ev	4.8935
PM7_Back_Donation_Energy_ev	-0.937125
PM7_Electrophilicity_ev	3.194123282646392
OPENEYE_Name	4-amino-~{N}-[(1~{R})-1-pyrimidin-2-ylethyl]-~{N}-[[5-(trifluoromethyl)-2-pyridyl]methyl]-2,3-dihydro-1~{H}-cyclopenta[c]quinoline-8-carboxamide
SMILES	c1cc2c(cc1C(=O)N(Cc3ccc(cn3)C(F)(F)F)C(c4ncccn4)C)c5c(c(n2)N)CCC5
Canonical_SMILES	C[C@@H](N(C(=O)c1ccc2c(c1)c1CCCc1c(n2)N)Cc1ccc(cn1)C(F)(F)F)c1ncccn1
InChI	1/C26H23F3N6O/c1-15(24-31-10-3-11-32-24)35(14-18-8-7-17(13-33-18)26(27,28)29)25(36)16-6-9-22-21(12-16)19-4-2-5-20(19)23(30)34-22/h3,6-13,15H,2,4-5,14H2,1H3,(H2,30,34)/f/h30H2
InChI_3D	1S/C26H23F3N6O/c1-15(24-31-10-3-11-32-24)35(14-18-8-7-17(13-33-18)26(27,28)29)25(36)16-6-9-22-21(12-16)19-4-2-5-20(19)23(30)34-22/h3,6-13,15H,2,4-5,14H2,1H3,(H2,30,34)/t15-/m1/s1
AuxInfo	1/1/N:23,22,5,20,21,1,2,4,3,7,8,6,9,24,25,11,14,16,12,13,10,15,17,18,19,26,34,35,36,31,28,29,27,30,32,33/E:(10,11)(27,28,29)(31,32)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOFFFHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;d5;s5;;s6;s1d6;d10;s12;s2d9;s3s10;s4;d13;;s11;s12;s13;s20s21;;s16;s18s23;s14;s9d16;s7d18;d8s18;d15s17;s17;s19s24s25;d19;s26;s26;s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s25;s31;s31;/rC:;-2.594,-2.502,0;.8679,-.4978,0;-2.5968,-1.502,0;-5.2106,2.9853,0;.8679,1.5134,0;-4.3431,3.4929,0;-5.202,1.9854,0;-.8588,-2.502,0;1.7358,1.0056,0;0,1.0056,0;2.6012,1.5124,0;3.4726,1.0054,0;-1.7294,-3.0046,0;1.7371,0,0;-1.7263,-.9994,0;3.4748,.0022,0;-3.467,1.9956,0;-.8675,1.5031,0;2.814,2.4976,0;4.224,1.6775,0;3.817,2.5999,0;-2.102,2.3656,0;-1.7292,.0006,0;-2.5995,1.4981,0;-1.7309,-4.0046,0;-.8529,-1.4969,0;-3.467,3.0005,0;-4.3345,1.488,0;2.6038,-.4989,0;4.341,-.4975,0;-1.732,1.0006,0;-.8704,2.5031,0;-.7309,-4.0061,0;-2.7309,-4.003,0;-1.7324,-5.0046,0;-.4327,-.2506,0;-3.027,-2.752,0;.8677,-.9978,0;-3.0302,-1.2526,0;-5.6454,3.2322,0;.8679,2.0134,0;-4.3474,3.9929,0;-5.6336,1.7329,0;-.4266,-2.7533,0;2.3169,2.5515,0;2.8156,2.9976,0;4.6578,1.9261,0;4.5166,1.272,0;3.7146,3.0893,0;4.293,2.7529,0;-1.6683,2.1168,0;-2.5358,2.6143,0;-1.8533,2.7993,0;-2.2291,-.0009,0;-1.2292,.002,0;-2.8483,1.0643,0;4.7739,-.2474,0;4.3412,-.9975,0;
Duplicates	CHEMBL5188079
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188079.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188079.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188079.sdf