CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185138_t0 (2526897)

Formula C₂₄H₁₇FN₄O₂

MW 412.42

InChIKey OTKIJDZUNWOGBQ-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 52

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.6

logP 4.4438

PSA 77.56

MR 119.14

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 24.52554

PM7_Total_Energy_ev -4976.17407

PM7_Electronic_Energy_ev -39287.95316

PM7_Dipole_Debye 5.37895

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.834

PM7_LUMO_Energy_ev -1.321

PM7_COSMO_Area_square_ang 414.2

PM7_COSMO_Volue_cubic_ang 466.03

PM7_Electron_Affinity_ev 1.321

PM7_Ionization_Energy_ev 8.834

PM7_Energy_Gap_ev 7.513

PM7_Global_Hardness_ev 3.7565

PM7_Global_Softness_ev 0.2662052442433116

PM7_Chemical_Potential_ev -5.0775

PM7_Electronigativity_ev 5.0775

PM7_Back_Donation_Energy_ev -0.939125

PM7_Electrophilicity_ev 3.4315195328097965

OPENEYE_Name ~{N}-[(~{Z})-[1-[(4-fluorophenyl)methyl]-2-oxo-indolin-3-ylidene]amino]-1~{H}-indole-2-carboxamide

SMILES c1ccc2c(c1)cc([nH]2)C(=O)NN=C3c4ccccc4N(C3=O)Cc5ccc(cc5)F

Canonical_SMILES Fc1ccc(cc1)CN1C(=O)/C(=NNC(=O)c2cc3c([nH]2)cccc3)/c2c1cccc2

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/h1-13,26H,14H2,(H,28,30)/f/h28H

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/h1-13,26H,14H2,(H,28,30)/b27-22-

AuxInfo 1/1/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)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOFHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;s3;s4;d7;s8;;d5s13;d6;s7d8;d9s14;d10s15;s11d12;d13;s15;s21;s20;s16;w21;s17s20;s18s22s24;s23s25;d22;d23;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s24;s24;s26;s28;/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;4.5357,1.8014,0;

Duplicates CHEMBL5185138_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185138_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185138_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185138_t0.sdf

Formula	C₂₄H₁₇FN₄O₂
MW	412.42
InChIKey	OTKIJDZUNWOGBQ-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	52
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.6
logP	4.4438
PSA	77.56
MR	119.14
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	24.52554
PM7_Total_Energy_ev	-4976.17407
PM7_Electronic_Energy_ev	-39287.95316
PM7_Dipole_Debye	5.37895
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.834
PM7_LUMO_Energy_ev	-1.321
PM7_COSMO_Area_square_ang	414.2
PM7_COSMO_Volue_cubic_ang	466.03
PM7_Electron_Affinity_ev	1.321
PM7_Ionization_Energy_ev	8.834
PM7_Energy_Gap_ev	7.513
PM7_Global_Hardness_ev	3.7565
PM7_Global_Softness_ev	0.2662052442433116
PM7_Chemical_Potential_ev	-5.0775
PM7_Electronigativity_ev	5.0775
PM7_Back_Donation_Energy_ev	-0.939125
PM7_Electrophilicity_ev	3.4315195328097965
OPENEYE_Name	~{N}-[(~{Z})-[1-[(4-fluorophenyl)methyl]-2-oxo-indolin-3-ylidene]amino]-1~{H}-indole-2-carboxamide
SMILES	c1ccc2c(c1)cc([nH]2)C(=O)NN=C3c4ccccc4N(C3=O)Cc5ccc(cc5)F
Canonical_SMILES	Fc1ccc(cc1)CN1C(=O)/C(=NNC(=O)c2cc3c([nH]2)cccc3)/c2c1cccc2
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/h1-13,26H,14H2,(H,28,30)/f/h28H
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/h1-13,26H,14H2,(H,28,30)/b27-22-
AuxInfo	1/1/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)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOFHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;s3;s4;d7;s8;;d5s13;d6;s7d8;d9s14;d10s15;s11d12;d13;s15;s21;s20;s16;w21;s17s20;s18s22s24;s23s25;d22;d23;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s24;s24;s26;s28;/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;4.5357,1.8014,0;
Duplicates	CHEMBL5185138_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185138_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185138_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185138_t0.sdf