CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32039_t1 (9992)

Formula C₂₆H₁₉FN₄O₂

MW 438.46

InChIKey HTYIVDQDZBPZOE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 33

Number_Rings 6

Number_Bonds 57

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.12

logP 3.3608

PSA 76.35

MR 126.559

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 23.31515

PM7_Total_Energy_ev -5249.03883

PM7_Electronic_Energy_ev -45997.88736

PM7_Dipole_Debye 8.42873

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.09

PM7_LUMO_Energy_ev -1.2

PM7_COSMO_Area_square_ang 411.93

PM7_COSMO_Volue_cubic_ang 498.85

PM7_Electron_Affinity_ev 1.2

PM7_Ionization_Energy_ev 8.09

PM7_Energy_Gap_ev 6.89

PM7_Global_Hardness_ev 3.445

PM7_Global_Softness_ev 0.29027576197387517

PM7_Chemical_Potential_ev -4.645

PM7_Electronigativity_ev 4.645

PM7_Back_Donation_Energy_ev -0.86125

PM7_Electrophilicity_ev 3.13149854862119

OPENEYE_Name (~{N}~{E},2~{S})-~{N}-[9-(2-fluorophenyl)-12-oxo-1,10-diazatricyclo[6.4.1.0^{4,13}]trideca-4,6,8(13),9-tetraen-11-ylidene]indoline-2-carboxamide

SMILES c1ccc2c(c1)CC(N2)C(=O)N=c3c(=O)n4c5c(cccc5CC4)c(n3)c6ccccc6F

Canonical_SMILES O=C([C@@H]1Cc2c(N1)cccc2)/N=c1/nc(c2ccccc2F)c2c3n(c1=O)CCc3ccc2

InChI 1/C26H19FN4O2/c27-19-10-3-2-8-17(19)22-18-9-5-7-15-12-13-31(23(15)18)26(33)24(29-22)30-25(32)21-14-16-6-1-4-11-20(16)28-21/h1-11,21,28H,12-14H2

InChI_3D 1S/C26H19FN4O2/c27-19-10-3-2-8-17(19)22-18-9-5-7-15-12-13-31(23(15)18)26(33)24(29-22)30-25(32)21-14-16-6-1-4-11-20(16)28-21/h1-11,21,28H,12-14H2/b30-24+/t21-/m0/s1

AuxInfo 1/0/N:1,2,4,3,5,6,9,7,8,11,10,24,25,12,16,13,15,14,19,17,20,21,18,26,23,22,33,28,27,30,29,32,31/rA:52cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOFHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2;d5;s5;s3;s4;;d6s12;s8;d7;d9;d10s13;d14s16;d11s15;s12;s14s15;;s20;s16;s24;s22;d21s26;s17s20;s18s22s25;s23w26;d22;d23;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s12;s20;s24;s24;s25;s25;s28;/rC:;9.6885,1.9936,0;0,1.0058,0;9.6645,.9939,0;7.7851,5.1885,0;.868,-.4978,0;8.8377,2.5192,0;7.5336,4.2207,0;7.0727,5.8903,0;.868,1.5138,0;8.7808,.5149,0;2.6938,-.3125,0;1.736,-.0012,0;6.5697,3.9546,0;7.954,2.0402,0;6.1088,5.6242,0;1.736,1.0058,0;5.8572,4.6563,0;7.921,1.0356,0;3.2858,.5023,0;6.4652,2.96,0;4.2835,3.7787,0;4.0289,1.1715,0;5.266,6.1625,0;4.4936,5.5273,0;4.564,2.8188,0;5.6225,2.4216,0;2.6938,1.3169,0;4.859,4.5964,0;3.8209,2.1496,0;3.297,3.9424,0;4.98,.8625,0;7.0419,.5591,0;-.4327,-.2506,0;10.1281,2.2319,0;-.4337,1.2545,0;10.091,.733,0;8.2671,5.3216,0;.8677,-.9978,0;8.8519,3.019,0;7.8898,3.8698,0;7.1984,6.3742,0;.868,2.0138,0;8.7688,.015,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6574,.1677,0;5.5777,6.5534,0;4.9098,6.5133,0;4.2181,5.9445,0;4.0498,5.2969,0;2.8483,1.7924,0;

Duplicates ChEBI32039_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32039_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32039_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32039_t1.sdf

Formula	C₂₆H₁₉FN₄O₂
MW	438.46
InChIKey	HTYIVDQDZBPZOE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	33
Number_Rings	6
Number_Bonds	57
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.12
logP	3.3608
PSA	76.35
MR	126.559
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	23.31515
PM7_Total_Energy_ev	-5249.03883
PM7_Electronic_Energy_ev	-45997.88736
PM7_Dipole_Debye	8.42873
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.09
PM7_LUMO_Energy_ev	-1.2
PM7_COSMO_Area_square_ang	411.93
PM7_COSMO_Volue_cubic_ang	498.85
PM7_Electron_Affinity_ev	1.2
PM7_Ionization_Energy_ev	8.09
PM7_Energy_Gap_ev	6.89
PM7_Global_Hardness_ev	3.445
PM7_Global_Softness_ev	0.29027576197387517
PM7_Chemical_Potential_ev	-4.645
PM7_Electronigativity_ev	4.645
PM7_Back_Donation_Energy_ev	-0.86125
PM7_Electrophilicity_ev	3.13149854862119
OPENEYE_Name	(~{N}~{E},2~{S})-~{N}-[9-(2-fluorophenyl)-12-oxo-1,10-diazatricyclo[6.4.1.0^{4,13}]trideca-4,6,8(13),9-tetraen-11-ylidene]indoline-2-carboxamide
SMILES	c1ccc2c(c1)CC(N2)C(=O)N=c3c(=O)n4c5c(cccc5CC4)c(n3)c6ccccc6F
Canonical_SMILES	O=C([C@@H]1Cc2c(N1)cccc2)/N=c1/nc(c2ccccc2F)c2c3n(c1=O)CCc3ccc2
InChI	1/C26H19FN4O2/c27-19-10-3-2-8-17(19)22-18-9-5-7-15-12-13-31(23(15)18)26(33)24(29-22)30-25(32)21-14-16-6-1-4-11-20(16)28-21/h1-11,21,28H,12-14H2
InChI_3D	1S/C26H19FN4O2/c27-19-10-3-2-8-17(19)22-18-9-5-7-15-12-13-31(23(15)18)26(33)24(29-22)30-25(32)21-14-16-6-1-4-11-20(16)28-21/h1-11,21,28H,12-14H2/b30-24+/t21-/m0/s1
AuxInfo	1/0/N:1,2,4,3,5,6,9,7,8,11,10,24,25,12,16,13,15,14,19,17,20,21,18,26,23,22,33,28,27,30,29,32,31/rA:52cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOFHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2;d5;s5;s3;s4;;d6s12;s8;d7;d9;d10s13;d14s16;d11s15;s12;s14s15;;s20;s16;s24;s22;d21s26;s17s20;s18s22s25;s23w26;d22;d23;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s12;s20;s24;s24;s25;s25;s28;/rC:;9.6885,1.9936,0;0,1.0058,0;9.6645,.9939,0;7.7851,5.1885,0;.868,-.4978,0;8.8377,2.5192,0;7.5336,4.2207,0;7.0727,5.8903,0;.868,1.5138,0;8.7808,.5149,0;2.6938,-.3125,0;1.736,-.0012,0;6.5697,3.9546,0;7.954,2.0402,0;6.1088,5.6242,0;1.736,1.0058,0;5.8572,4.6563,0;7.921,1.0356,0;3.2858,.5023,0;6.4652,2.96,0;4.2835,3.7787,0;4.0289,1.1715,0;5.266,6.1625,0;4.4936,5.5273,0;4.564,2.8188,0;5.6225,2.4216,0;2.6938,1.3169,0;4.859,4.5964,0;3.8209,2.1496,0;3.297,3.9424,0;4.98,.8625,0;7.0419,.5591,0;-.4327,-.2506,0;10.1281,2.2319,0;-.4337,1.2545,0;10.091,.733,0;8.2671,5.3216,0;.8677,-.9978,0;8.8519,3.019,0;7.8898,3.8698,0;7.1984,6.3742,0;.868,2.0138,0;8.7688,.015,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6574,.1677,0;5.5777,6.5534,0;4.9098,6.5133,0;4.2181,5.9445,0;4.0498,5.2969,0;2.8483,1.7924,0;
Duplicates	ChEBI32039_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32039_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32039_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32039_t1.sdf