CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195440_p0 (2538161)

Formula C₂₃H₂₉FN₄O₂

MW 412.51

InChIKey UYSOGWLYOSWGNI-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 63

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 3

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 2.28

logP 3.2297

PSA 68.44

MR 121.383

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.42164

PM7_Total_Energy_ev -5018.1215

PM7_Electronic_Energy_ev -42086.40223

PM7_Dipole_Debye 4.19266

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.779

PM7_LUMO_Energy_ev -0.84

PM7_COSMO_Area_square_ang 433.26

PM7_COSMO_Volue_cubic_ang 493

PM7_Electron_Affinity_ev 0.84

PM7_Ionization_Energy_ev 8.779

PM7_Energy_Gap_ev 7.939

PM7_Global_Hardness_ev 3.9695

PM7_Global_Softness_ev 0.25192089683839275

PM7_Chemical_Potential_ev -4.8095

PM7_Electronigativity_ev 4.8095

PM7_Back_Donation_Energy_ev -0.992375

PM7_Electrophilicity_ev 2.9136276924045847

OPENEYE_Name ~{N}-[(1~{R},3~{S})-3-[(2~{S},8~{a}~{S})-6-oxo-1,3,4,7,8,8~{a}-hexahydropyrrolo[1,2-a]pyrazin-2-yl]cyclohexyl]-4-fluoro-7-methyl-1~{H}-indole-2-carboxamide

SMILES c1cc(c2cc([nH]c2c1C)C(=O)NC3CCCC(C3)N4CCN5C(=O)CCC5C4)F

Canonical_SMILES O=C1CC[C@@H]2N1CCN(C2)[C@H]1CCC[C@H](C1)NC(=O)c1[nH]c2c(c1)c(F)ccc2C

InChI 1/C23H29FN4O2/c1-14-5-7-19(24)18-12-20(26-22(14)18)23(30)25-15-3-2-4-16(11-15)27-9-10-28-17(13-27)6-8-21(28)29/h5,7,12,15-17,26H,2-4,6,8-11,13H2,1H3,(H,25,30)/f/h25H

InChI_3D 1S/C23H29FN4O2/c1-14-5-7-19(24)18-12-20(26-22(14)18)23(30)25-15-3-2-4-16(11-15)27-9-10-28-17(13-27)6-8-21(28)29/h5,7,12,15-17,26H,2-4,6,8-11,13H2,1H3,(H,25,30)/t15-,16+,17+/m1/s1

AuxInfo 1/1/N:23,13,15,14,1,12,2,11,18,17,16,3,19,5,22,21,20,4,7,8,9,6,10,30,27,24,26,25,28,29/F:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1;s4d5;s2d4;d3;;s8;s9;s11;;s13;s13;;;s17;;s12s19;s14s16;s15s16;s5;s6s8;s9s17s20;s18s19s21;s10s22;d9;d10;s7;s1;s2;s3;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s23;s23;s24;s27;/rC:0,1.0058,0;;2.6938,-.3125,0;1.736,-.0012,0;.868,1.5138,0;1.736,1.0058,0;.868,-.4978,0;3.2858,.5023,0;10.4655,-2.519,0;4.2858,.5024,0;9.6542,-3.1158,0;8.8361,-2.5286,0;7.1338,3.0067,0;8.0732,2.6639,0;6.365,2.3591,0;7.483,1.0322,0;10.64,-.6921,0;10.137,.1729,0;8.6285,-.704,0;9.1415,-1.569,0;8.2517,1.6799,0;6.5357,1.3685,0;.868,2.5138,0;2.6938,1.3169,0;10.1486,-1.563,0;9.1312,.167,0;4.7857,1.3684,0;11.4184,-2.8223,0;4.7859,-.3636,0;.8675,-1.4978,0;-.4337,1.2545,0;-.4327,-.2506,0;2.8483,-.788,0;9.3218,-3.4893,0;9.991,-3.4854,0;8.3781,-2.328,0;8.5887,-2.9631,0;7.3837,3.4398,0;6.7504,3.3277,0;8.5732,2.6654,0;8.1595,3.1564,0;6.115,2.7921,0;5.8949,2.1889,0;7.2356,.5977,0;7.8673,.7124,0;11.0255,-1.0106,0;11.0213,-.3687,0;10.6062,.3458,0;10.0477,.6649,0;8.2442,-.3841,0;8.248,-1.0284,0;9.3876,-1.1338,0;8.7209,1.8528,0;6.4509,.8758,0;1.368,2.5138,0;.368,2.5138,0;.868,3.0138,0;2.8483,1.7924,0;4.5357,1.8014,0;

Duplicates CHEMBL5195440_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195440_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195440_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195440_p0.sdf

Formula	C₂₃H₂₉FN₄O₂
MW	412.51
InChIKey	UYSOGWLYOSWGNI-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	63
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	3
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	2.28
logP	3.2297
PSA	68.44
MR	121.383
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.42164
PM7_Total_Energy_ev	-5018.1215
PM7_Electronic_Energy_ev	-42086.40223
PM7_Dipole_Debye	4.19266
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.779
PM7_LUMO_Energy_ev	-0.84
PM7_COSMO_Area_square_ang	433.26
PM7_COSMO_Volue_cubic_ang	493
PM7_Electron_Affinity_ev	0.84
PM7_Ionization_Energy_ev	8.779
PM7_Energy_Gap_ev	7.939
PM7_Global_Hardness_ev	3.9695
PM7_Global_Softness_ev	0.25192089683839275
PM7_Chemical_Potential_ev	-4.8095
PM7_Electronigativity_ev	4.8095
PM7_Back_Donation_Energy_ev	-0.992375
PM7_Electrophilicity_ev	2.9136276924045847
OPENEYE_Name	~{N}-[(1~{R},3~{S})-3-[(2~{S},8~{a}~{S})-6-oxo-1,3,4,7,8,8~{a}-hexahydropyrrolo[1,2-a]pyrazin-2-yl]cyclohexyl]-4-fluoro-7-methyl-1~{H}-indole-2-carboxamide
SMILES	c1cc(c2cc([nH]c2c1C)C(=O)NC3CCCC(C3)N4CCN5C(=O)CCC5C4)F
Canonical_SMILES	O=C1CC[C@@H]2N1CCN(C2)[C@H]1CCC[C@H](C1)NC(=O)c1[nH]c2c(c1)c(F)ccc2C
InChI	1/C23H29FN4O2/c1-14-5-7-19(24)18-12-20(26-22(14)18)23(30)25-15-3-2-4-16(11-15)27-9-10-28-17(13-27)6-8-21(28)29/h5,7,12,15-17,26H,2-4,6,8-11,13H2,1H3,(H,25,30)/f/h25H
InChI_3D	1S/C23H29FN4O2/c1-14-5-7-19(24)18-12-20(26-22(14)18)23(30)25-15-3-2-4-16(11-15)27-9-10-28-17(13-27)6-8-21(28)29/h5,7,12,15-17,26H,2-4,6,8-11,13H2,1H3,(H,25,30)/t15-,16+,17+/m1/s1
AuxInfo	1/1/N:23,13,15,14,1,12,2,11,18,17,16,3,19,5,22,21,20,4,7,8,9,6,10,30,27,24,26,25,28,29/F:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1;s4d5;s2d4;d3;;s8;s9;s11;;s13;s13;;;s17;;s12s19;s14s16;s15s16;s5;s6s8;s9s17s20;s18s19s21;s10s22;d9;d10;s7;s1;s2;s3;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s23;s23;s24;s27;/rC:0,1.0058,0;;2.6938,-.3125,0;1.736,-.0012,0;.868,1.5138,0;1.736,1.0058,0;.868,-.4978,0;3.2858,.5023,0;10.4655,-2.519,0;4.2858,.5024,0;9.6542,-3.1158,0;8.8361,-2.5286,0;7.1338,3.0067,0;8.0732,2.6639,0;6.365,2.3591,0;7.483,1.0322,0;10.64,-.6921,0;10.137,.1729,0;8.6285,-.704,0;9.1415,-1.569,0;8.2517,1.6799,0;6.5357,1.3685,0;.868,2.5138,0;2.6938,1.3169,0;10.1486,-1.563,0;9.1312,.167,0;4.7857,1.3684,0;11.4184,-2.8223,0;4.7859,-.3636,0;.8675,-1.4978,0;-.4337,1.2545,0;-.4327,-.2506,0;2.8483,-.788,0;9.3218,-3.4893,0;9.991,-3.4854,0;8.3781,-2.328,0;8.5887,-2.9631,0;7.3837,3.4398,0;6.7504,3.3277,0;8.5732,2.6654,0;8.1595,3.1564,0;6.115,2.7921,0;5.8949,2.1889,0;7.2356,.5977,0;7.8673,.7124,0;11.0255,-1.0106,0;11.0213,-.3687,0;10.6062,.3458,0;10.0477,.6649,0;8.2442,-.3841,0;8.248,-1.0284,0;9.3876,-1.1338,0;8.7209,1.8528,0;6.4509,.8758,0;1.368,2.5138,0;.368,2.5138,0;.868,3.0138,0;2.8483,1.7924,0;4.5357,1.8014,0;
Duplicates	CHEMBL5195440_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195440_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195440_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195440_p0.sdf