CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32039_t0 (9991)

Formula C₂₆H₁₉FN₄O₂

MW 438.46

InChIKey WKJDXKWFGJWGAS-SREBMQDQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 33

Number_Rings 6

Number_Bonds 57

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

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 0

XLogP3 0

XLogP 3.69

logP 3.6947

PSA 77.56

MR 130.125

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 9.03841

PM7_Total_Energy_ev -5249.71528

PM7_Electronic_Energy_ev -44792.26635

PM7_Dipole_Debye 5.76195

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.571

PM7_LUMO_Energy_ev -0.871

PM7_COSMO_Area_square_ang 425.78

PM7_COSMO_Volue_cubic_ang 493.42

PM7_Electron_Affinity_ev 0.871

PM7_Ionization_Energy_ev 8.571

PM7_Energy_Gap_ev 7.7

PM7_Global_Hardness_ev 3.85

PM7_Global_Softness_ev 0.2597402597402597

PM7_Chemical_Potential_ev -4.721

PM7_Electronigativity_ev 4.721

PM7_Back_Donation_Energy_ev -0.9625

PM7_Electrophilicity_ev 2.894524805194805

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

SMILES c1ccc2c(c1)cc([nH]2)C(=O)NC3C(=O)N4c5c(cccc5CC4)C(=N3)c6ccccc6F

Canonical_SMILES O=C(c1cc2c([nH]1)cccc2)N[C@H]1N=C(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/h1-11,14,24,28H,12-13H2,(H,30,32)/f/h30H

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/h1-11,14,24,28H,12-13H2,(H,30,32)/t24-/m1/s1

AuxInfo 1/1/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/F:m/rA:52cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOFHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2;d5;s5;s3;s4;;d6s12;s8;d7;d9;d10s13;d14s16;d11s15;d12;s14s15;;s20;s16;s24;s22;d21s26;s17s20;s18s22s25;s23s26;d22;d23;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s24;s24;s25;s25;s26;s28;s30;/rC:;11.6017,.2382,0;0,1.0058,0;11.518,-.7583,0;9.8929,3.5413,0;.868,-.4978,0;10.7839,.8138,0;9.5839,2.5902,0;9.2237,4.2844,0;.868,1.5138,0;10.6071,-1.1836,0;2.6938,-.3125,0;1.736,-.0012,0;8.6058,2.3822,0;9.8731,.3885,0;8.2456,4.0764,0;1.736,1.0058,0;7.9366,3.1254,0;9.7801,-.6123,0;3.2858,.5023,0;8.442,1.3957,0;6.3132,2.3434,0;4.2858,.5024,0;7.4365,4.6642,0;6.6275,4.0763,0;6.5357,1.3685,0;7.5686,.9087,0;2.6938,1.3169,0;6.9366,3.1253,0;4.7857,1.3684,0;5.3382,2.5659,0;4.7858,-.3636,0;8.874,-1.0354,0;-.4327,-.2506,0;12.0547,.4498,0;-.4337,1.2545,0;11.9281,-1.0443,0;10.382,3.6453,0;.8677,-.9978,0;10.8279,1.3118,0;9.9185,2.2187,0;9.3782,4.7599,0;.868,2.0138,0;10.5653,-1.6818,0;2.8483,-.788,0;7.7711,5.0358,0;7.1019,5.0357,0;6.3775,4.5093,0;6.1708,3.8729,0;6.4245,.881,0;2.8483,1.7924,0;4.5357,1.8014,0;

Duplicates ChEBI32039_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32039_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32039_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32039_t0.sdf

Formula	C₂₆H₁₉FN₄O₂
MW	438.46
InChIKey	WKJDXKWFGJWGAS-SREBMQDQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	33
Number_Rings	6
Number_Bonds	57
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
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	0
XLogP3	0
XLogP	3.69
logP	3.6947
PSA	77.56
MR	130.125
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	9.03841
PM7_Total_Energy_ev	-5249.71528
PM7_Electronic_Energy_ev	-44792.26635
PM7_Dipole_Debye	5.76195
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.571
PM7_LUMO_Energy_ev	-0.871
PM7_COSMO_Area_square_ang	425.78
PM7_COSMO_Volue_cubic_ang	493.42
PM7_Electron_Affinity_ev	0.871
PM7_Ionization_Energy_ev	8.571
PM7_Energy_Gap_ev	7.7
PM7_Global_Hardness_ev	3.85
PM7_Global_Softness_ev	0.2597402597402597
PM7_Chemical_Potential_ev	-4.721
PM7_Electronigativity_ev	4.721
PM7_Back_Donation_Energy_ev	-0.9625
PM7_Electrophilicity_ev	2.894524805194805
OPENEYE_Name	~{N}-[(11~{S})-9-(2-fluorophenyl)-12-oxo-1,10-diazatricyclo[6.4.1.0^{4,13}]trideca-4,6,8(13),9-tetraen-11-yl]-1~{H}-indole-2-carboxamide
SMILES	c1ccc2c(c1)cc([nH]2)C(=O)NC3C(=O)N4c5c(cccc5CC4)C(=N3)c6ccccc6F
Canonical_SMILES	O=C(c1cc2c([nH]1)cccc2)N[C@H]1N=C(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/h1-11,14,24,28H,12-13H2,(H,30,32)/f/h30H
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/h1-11,14,24,28H,12-13H2,(H,30,32)/t24-/m1/s1
AuxInfo	1/1/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/F:m/rA:52cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOFHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2;d5;s5;s3;s4;;d6s12;s8;d7;d9;d10s13;d14s16;d11s15;d12;s14s15;;s20;s16;s24;s22;d21s26;s17s20;s18s22s25;s23s26;d22;d23;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s24;s24;s25;s25;s26;s28;s30;/rC:;11.6017,.2382,0;0,1.0058,0;11.518,-.7583,0;9.8929,3.5413,0;.868,-.4978,0;10.7839,.8138,0;9.5839,2.5902,0;9.2237,4.2844,0;.868,1.5138,0;10.6071,-1.1836,0;2.6938,-.3125,0;1.736,-.0012,0;8.6058,2.3822,0;9.8731,.3885,0;8.2456,4.0764,0;1.736,1.0058,0;7.9366,3.1254,0;9.7801,-.6123,0;3.2858,.5023,0;8.442,1.3957,0;6.3132,2.3434,0;4.2858,.5024,0;7.4365,4.6642,0;6.6275,4.0763,0;6.5357,1.3685,0;7.5686,.9087,0;2.6938,1.3169,0;6.9366,3.1253,0;4.7857,1.3684,0;5.3382,2.5659,0;4.7858,-.3636,0;8.874,-1.0354,0;-.4327,-.2506,0;12.0547,.4498,0;-.4337,1.2545,0;11.9281,-1.0443,0;10.382,3.6453,0;.8677,-.9978,0;10.8279,1.3118,0;9.9185,2.2187,0;9.3782,4.7599,0;.868,2.0138,0;10.5653,-1.6818,0;2.8483,-.788,0;7.7711,5.0358,0;7.1019,5.0357,0;6.3775,4.5093,0;6.1708,3.8729,0;6.4245,.881,0;2.8483,1.7924,0;4.5357,1.8014,0;
Duplicates	ChEBI32039_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32039_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32039_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32039_t0.sdf