CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195440_p7 (2538162)

Formula C₂₃H₃₀FN₄O₂

MW 413.52

InChIKey UYSOGWLYOSWGNI-YZRUDJKNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.28

logP 3.4439

PSA 69.64

MR 122.346

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 48.73154

PM7_Total_Energy_ev -5025.40217

PM7_Electronic_Energy_ev -42587.76031

PM7_Dipole_Debye 11.98733

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.475

PM7_LUMO_Energy_ev -3.941

PM7_COSMO_Area_square_ang 429.39

PM7_COSMO_Volue_cubic_ang 494.38

PM7_Electron_Affinity_ev 3.941

PM7_Ionization_Energy_ev 10.475

PM7_Energy_Gap_ev 6.534

PM7_Global_Hardness_ev 3.267

PM7_Global_Softness_ev 0.3060912151821243

PM7_Chemical_Potential_ev -7.208

PM7_Electronigativity_ev 7.208

PM7_Back_Donation_Energy_ev -0.81675

PM7_Electrophilicity_ev 7.951524946434037

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

SMILES c1cc(c2cc([nH]c2c1C)C(=O)NC3CCCC(C3)[NH+]4CCN5C(=O)CCC5C4)F

Canonical_SMILES O=C1CC[C@@H]2N1CC[N@@H+](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)/p+1/fC23H30FN4O2/h25,27H/q+1

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)/p+1/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:60cCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;/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;11.8787,-1.0356,0;4.2858,.5024,0;11.6399,-2.014,0;10.6357,-2.0891,0;7.1338,3.0067,0;8.0732,2.6639,0;6.365,2.3591,0;7.483,1.0322,0;10.8396,.4771,0;9.8985,.8173,0;9.305,-.8236,0;10.2536,-1.1573,0;8.2517,1.6799,0;6.5357,1.3685,0;.868,2.5138,0;2.6938,1.3169,0;11.0219,-.5062,0;9.1312,.167,0;4.7857,1.3684,0;12.804,-.6564,0;4.7859,-.3636,0;.8675,-1.4978,0;-.4337,1.2545,0;-.4327,-.2506,0;2.8483,-.788,0;11.6248,-2.5138,0;12.1353,-2.0812,0;10.1557,-2.2293,0;10.7249,-2.5811,0;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;11.3395,.4804,0;10.9242,.9698,0;10.1472,1.2511,0;9.5142,1.1372,0;8.805,-.8251,0;9.2215,-1.3165,0;10.163,-.6656,0;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;8.6616,-.0045,0;

Duplicates CHEMBL5195440_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195440_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195440_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195440_p7.sdf

Formula	C₂₃H₃₀FN₄O₂
MW	413.52
InChIKey	UYSOGWLYOSWGNI-YZRUDJKNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.28
logP	3.4439
PSA	69.64
MR	122.346
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	48.73154
PM7_Total_Energy_ev	-5025.40217
PM7_Electronic_Energy_ev	-42587.76031
PM7_Dipole_Debye	11.98733
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.475
PM7_LUMO_Energy_ev	-3.941
PM7_COSMO_Area_square_ang	429.39
PM7_COSMO_Volue_cubic_ang	494.38
PM7_Electron_Affinity_ev	3.941
PM7_Ionization_Energy_ev	10.475
PM7_Energy_Gap_ev	6.534
PM7_Global_Hardness_ev	3.267
PM7_Global_Softness_ev	0.3060912151821243
PM7_Chemical_Potential_ev	-7.208
PM7_Electronigativity_ev	7.208
PM7_Back_Donation_Energy_ev	-0.81675
PM7_Electrophilicity_ev	7.951524946434037
OPENEYE_Name	~{N}-[(1~{R},3~{S})-3-[(2~{S},8~{a}~{S})-6-oxo-2,3,4,7,8,8~{a}-hexahydro-1~{H}-pyrrolo[1,2-a]pyrazin-2-ium-2-yl]cyclohexyl]-4-fluoro-7-methyl-1~{H}-indole-2-carboxamide
SMILES	c1cc(c2cc([nH]c2c1C)C(=O)NC3CCCC(C3)[NH+]4CCN5C(=O)CCC5C4)F
Canonical_SMILES	O=C1CC[C@@H]2N1CC[N@@H+](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)/p+1/fC23H30FN4O2/h25,27H/q+1
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)/p+1/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:60cCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;/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;11.8787,-1.0356,0;4.2858,.5024,0;11.6399,-2.014,0;10.6357,-2.0891,0;7.1338,3.0067,0;8.0732,2.6639,0;6.365,2.3591,0;7.483,1.0322,0;10.8396,.4771,0;9.8985,.8173,0;9.305,-.8236,0;10.2536,-1.1573,0;8.2517,1.6799,0;6.5357,1.3685,0;.868,2.5138,0;2.6938,1.3169,0;11.0219,-.5062,0;9.1312,.167,0;4.7857,1.3684,0;12.804,-.6564,0;4.7859,-.3636,0;.8675,-1.4978,0;-.4337,1.2545,0;-.4327,-.2506,0;2.8483,-.788,0;11.6248,-2.5138,0;12.1353,-2.0812,0;10.1557,-2.2293,0;10.7249,-2.5811,0;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;11.3395,.4804,0;10.9242,.9698,0;10.1472,1.2511,0;9.5142,1.1372,0;8.805,-.8251,0;9.2215,-1.3165,0;10.163,-.6656,0;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;8.6616,-.0045,0;
Duplicates	CHEMBL5195440_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195440_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195440_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195440_p7.sdf