CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185138_t1 (2526898)

Formula C₂₄H₁₇FN₄O₂

MW 412.42

InChIKey LFRRGPAQGZYNKR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 52

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.68

logP 5.9397

PSA 82.74

MR 116.813

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 58.96487

PM7_Total_Energy_ev -4974.65272

PM7_Electronic_Energy_ev -40302.78223

PM7_Dipole_Debye 8.29334

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.62

PM7_LUMO_Energy_ev -0.894

PM7_COSMO_Area_square_ang 408.71

PM7_COSMO_Volue_cubic_ang 469.31

PM7_Electron_Affinity_ev 0.894

PM7_Ionization_Energy_ev 8.62

PM7_Energy_Gap_ev 7.726

PM7_Global_Hardness_ev 3.863

PM7_Global_Softness_ev 0.2588661661920787

PM7_Chemical_Potential_ev -4.757

PM7_Electronigativity_ev 4.757

PM7_Back_Donation_Energy_ev -0.96575

PM7_Electrophilicity_ev 2.928947579601346

OPENEYE_Name (~{N}~{E})-~{N}-[1-[(4-fluorophenyl)methyl]-2-hydroxy-indol-3-yl]imino-1~{H}-indole-2-carboxamide

SMILES c1ccc2c(c1)cc([nH]2)C(=O)N=Nc3c4ccccc4n(c3O)Cc5ccc(cc5)F

Canonical_SMILES Fc1ccc(cc1)Cn1c2ccccc2c(c1O)/N=N/C(=O)c1cc2c([nH]1)cccc2

InChI 1/C24H17FN4O2/c25-17-11-9-15(10-12-17)14-29-21-8-4-2-6-18(21)22(24(29)31)27-28-23(30)20-13-16-5-1-3-7-19(16)26-20/h1-13,26,31H,14H2

InChI_3D 1S/C24H17FN4O2/c25-17-11-9-15(10-12-17)14-29-21-8-4-2-6-18(21)22(24(29)31)27-28-23(30)20-13-16-5-1-3-7-19(16)26-20/h1-13,26,31H,14H2/b28-27+

AuxInfo 1/0/N:1,2,3,4,5,6,9,10,7,8,11,12,13,24,16,14,19,15,17,20,18,21,23,22,31,26,25,28,27,30,29/E:(9,10)(11,12)/rA:48nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOFHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;s3;s4;d7;s8;;d5s13;d6;s7d8;d9s14;d10s15;s11d12;d13;s15;d21;s20;s16;s21;s17s20;s18s22s24;s23w25;s22;d23;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s24;s24;s26;s29;/rC:;4.7152,4.4453,0;0,1.0058,0;5.4626,5.1184,0;.868,-.4978,0;4.9262,3.4672,0;9.425,5.1335,0;10.1309,3.5486,0;.868,1.5138,0;6.4209,4.8134,0;10.3432,5.5424,0;11.0491,3.9575,0;2.6938,-.3125,0;1.736,-.0012,0;5.876,3.1546,0;9.3235,4.1386,0;1.736,1.0058,0;6.6243,3.8285,0;11.16,4.9565,0;3.2858,.5023,0;6.2857,2.2345,0;7.2873,2.3399,0;4.2858,.5024,0;8.41,3.7318,0;5.7857,1.3685,0;2.6938,1.3169,0;7.4965,3.3249,0;4.7857,1.3684,0;7.9566,1.5969,0;4.7858,-.3636,0;12.0734,5.3634,0;-.4327,-.2506,0;4.2394,4.5991,0;-.4337,1.2545,0;5.3571,5.6072,0;.8677,-.9978,0;4.5545,3.1328,0;9.02,5.4267,0;10.0779,3.0514,0;.868,2.0138,0;6.7925,5.148,0;10.394,6.0399,0;11.4528,3.6625,0;2.8483,-.788,0;8.6134,3.275,0;8.2065,4.1885,0;2.8483,1.7924,0;8.4456,1.7009,0;

Duplicates CHEMBL5185138_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185138_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185138_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185138_t1.sdf

Formula	C₂₄H₁₇FN₄O₂
MW	412.42
InChIKey	LFRRGPAQGZYNKR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	52
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.68
logP	5.9397
PSA	82.74
MR	116.813
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	58.96487
PM7_Total_Energy_ev	-4974.65272
PM7_Electronic_Energy_ev	-40302.78223
PM7_Dipole_Debye	8.29334
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.62
PM7_LUMO_Energy_ev	-0.894
PM7_COSMO_Area_square_ang	408.71
PM7_COSMO_Volue_cubic_ang	469.31
PM7_Electron_Affinity_ev	0.894
PM7_Ionization_Energy_ev	8.62
PM7_Energy_Gap_ev	7.726
PM7_Global_Hardness_ev	3.863
PM7_Global_Softness_ev	0.2588661661920787
PM7_Chemical_Potential_ev	-4.757
PM7_Electronigativity_ev	4.757
PM7_Back_Donation_Energy_ev	-0.96575
PM7_Electrophilicity_ev	2.928947579601346
OPENEYE_Name	(~{N}~{E})-~{N}-[1-[(4-fluorophenyl)methyl]-2-hydroxy-indol-3-yl]imino-1~{H}-indole-2-carboxamide
SMILES	c1ccc2c(c1)cc([nH]2)C(=O)N=Nc3c4ccccc4n(c3O)Cc5ccc(cc5)F
Canonical_SMILES	Fc1ccc(cc1)Cn1c2ccccc2c(c1O)/N=N/C(=O)c1cc2c([nH]1)cccc2
InChI	1/C24H17FN4O2/c25-17-11-9-15(10-12-17)14-29-21-8-4-2-6-18(21)22(24(29)31)27-28-23(30)20-13-16-5-1-3-7-19(16)26-20/h1-13,26,31H,14H2
InChI_3D	1S/C24H17FN4O2/c25-17-11-9-15(10-12-17)14-29-21-8-4-2-6-18(21)22(24(29)31)27-28-23(30)20-13-16-5-1-3-7-19(16)26-20/h1-13,26,31H,14H2/b28-27+
AuxInfo	1/0/N:1,2,3,4,5,6,9,10,7,8,11,12,13,24,16,14,19,15,17,20,18,21,23,22,31,26,25,28,27,30,29/E:(9,10)(11,12)/rA:48nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOFHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;s3;s4;d7;s8;;d5s13;d6;s7d8;d9s14;d10s15;s11d12;d13;s15;d21;s20;s16;s21;s17s20;s18s22s24;s23w25;s22;d23;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s24;s24;s26;s29;/rC:;4.7152,4.4453,0;0,1.0058,0;5.4626,5.1184,0;.868,-.4978,0;4.9262,3.4672,0;9.425,5.1335,0;10.1309,3.5486,0;.868,1.5138,0;6.4209,4.8134,0;10.3432,5.5424,0;11.0491,3.9575,0;2.6938,-.3125,0;1.736,-.0012,0;5.876,3.1546,0;9.3235,4.1386,0;1.736,1.0058,0;6.6243,3.8285,0;11.16,4.9565,0;3.2858,.5023,0;6.2857,2.2345,0;7.2873,2.3399,0;4.2858,.5024,0;8.41,3.7318,0;5.7857,1.3685,0;2.6938,1.3169,0;7.4965,3.3249,0;4.7857,1.3684,0;7.9566,1.5969,0;4.7858,-.3636,0;12.0734,5.3634,0;-.4327,-.2506,0;4.2394,4.5991,0;-.4337,1.2545,0;5.3571,5.6072,0;.8677,-.9978,0;4.5545,3.1328,0;9.02,5.4267,0;10.0779,3.0514,0;.868,2.0138,0;6.7925,5.148,0;10.394,6.0399,0;11.4528,3.6625,0;2.8483,-.788,0;8.6134,3.275,0;8.2065,4.1885,0;2.8483,1.7924,0;8.4456,1.7009,0;
Duplicates	CHEMBL5185138_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185138_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185138_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185138_t1.sdf