CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191138_p0 (2533426)

Formula C₂₉H₃₀F₂N₄O

MW 488.58

InChIKey ONOMXKLYJPHPCQ-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 70

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.78

logP 5.8263

PSA 50.16

MR 142.582

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -33.14686

PM7_Total_Energy_ev -5937.15071

PM7_Electronic_Energy_ev -57517.76294

PM7_Dipole_Debye 7.49301

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.614

PM7_LUMO_Energy_ev -0.824

PM7_COSMO_Area_square_ang 455.98

PM7_COSMO_Volue_cubic_ang 598.01

PM7_Electron_Affinity_ev 0.824

PM7_Ionization_Energy_ev 8.614

PM7_Energy_Gap_ev 7.79

PM7_Global_Hardness_ev 3.895

PM7_Global_Softness_ev 0.25673940949935814

PM7_Chemical_Potential_ev -4.719

PM7_Electronigativity_ev 4.719

PM7_Back_Donation_Energy_ev -0.97375

PM7_Electrophilicity_ev 2.858659948652118

OPENEYE_Name (1~{S},3~{S},4~{R})-~{N}-(1-benzylbenzimidazol-2-yl)-1-~{tert}-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carboxamide

SMILES c1ccc(cc1)Cn2c3ccccc3nc2NC(=O)C4CN(CC4c5ccc(cc5F)F)C(C)(C)C

Canonical_SMILES Fc1ccc(c(c1)F)[C@@H]1CN(C[C@H]1C(=O)Nc1nc2c(n1Cc1ccccc1)cccc2)C(C)(C)C

InChI 1/C29H30F2N4O/c1-29(2,3)34-17-22(21-14-13-20(30)15-24(21)31)23(18-34)27(36)33-28-32-25-11-7-8-12-26(25)35(28)16-19-9-5-4-6-10-19/h4-15,22-23H,16-18H2,1-3H3,(H,32,33,36)/f/h33H

InChI_3D 1S/C29H30F2N4O/c1-29(2,3)34-17-22(21-14-13-20(30)15-24(21)31)23(18-34)27(36)33-28-32-25-11-7-8-12-26(25)35(28)16-19-9-5-4-6-10-19/h4-15,22-23H,16-18H2,1-3H3,(H,32,33,36)/t22-,23+/m0/s1

AuxInfo 1/1/N:25,26,27,1,2,3,4,5,7,8,9,10,11,6,12,28,21,22,14,17,13,23,24,18,15,16,20,19,29,35,36,30,33,32,31,34/E:(1,2,3)(5,6)(9,10)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;s2;d3;s4;s5;d6;;s6;d7s8;d9;d10s15;s11d12;s12d13;;;;;s13s21;s20s22s23;;;;s14;s25s26s27;s15d19;s16s19s28;s21s22s29;s19s20;d20;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s33;/rC:4.165,5.8442,0;4.8363,5.1029,0;3.1862,5.6391,0;;0,1.0058,0;5.6576,-1.4994,0;4.5256,4.1469,0;2.8756,4.6831,0;.868,-.4979,0;.868,1.5137,0;5.3495,-2.4508,0;6.9986,-2.9902,0;6.6412,-1.2924,0;3.5437,3.9322,0;1.736,-.0013,0;1.736,1.0058,0;6.015,-3.1972,0;7.3167,-2.0367,0;3.2858,.5022,0;5.5357,1.3684,0;8.0946,-.0325,0;8.2651,1.5783,0;7.1803,.3725,0;7.2857,1.3685,0;11.5013,.4145,0;10.6139,1.5155,0;10.4003,-.473,0;3.0029,2.2678,0;10.5071,.5213,0;2.6938,-.3126,0;2.6938,1.3168,0;8.7671,.7081,0;5.0358,.5023,0;5.0357,2.2344,0;5.7027,-4.1472,0;8.2953,-1.8307,0;4.3195,6.3197,0;5.3252,5.2076,0;2.8522,6.0112,0;-.4327,-.2506,0;-.4337,1.2545,0;5.3232,-1.1277,0;4.8613,3.7763,0;2.3862,4.5806,0;.8677,-.9979,0;.868,2.0137,0;4.8602,-2.5538,0;7.3314,-3.3634,0;7.8445,-.4654,0;8.4984,-.3272,0;8.7218,1.7818,0;8.1101,2.0537,0;6.6912,.4764,0;7.2331,1.8657,0;11.4479,-.0827,0;11.5547,.9116,0;11.9985,.3611,0;10.1167,1.5689,0;11.111,1.4622,0;10.6672,2.0127,0;9.9031,-.4196,0;10.8974,-.5264,0;10.3469,-.9702,0;3.4784,2.1133,0;2.5273,2.4224,0;5.2858,.0693,0;

Duplicates CHEMBL5191138_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191138_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191138_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191138_p0.sdf

Formula	C₂₉H₃₀F₂N₄O
MW	488.58
InChIKey	ONOMXKLYJPHPCQ-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	70
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.78
logP	5.8263
PSA	50.16
MR	142.582
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-33.14686
PM7_Total_Energy_ev	-5937.15071
PM7_Electronic_Energy_ev	-57517.76294
PM7_Dipole_Debye	7.49301
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.614
PM7_LUMO_Energy_ev	-0.824
PM7_COSMO_Area_square_ang	455.98
PM7_COSMO_Volue_cubic_ang	598.01
PM7_Electron_Affinity_ev	0.824
PM7_Ionization_Energy_ev	8.614
PM7_Energy_Gap_ev	7.79
PM7_Global_Hardness_ev	3.895
PM7_Global_Softness_ev	0.25673940949935814
PM7_Chemical_Potential_ev	-4.719
PM7_Electronigativity_ev	4.719
PM7_Back_Donation_Energy_ev	-0.97375
PM7_Electrophilicity_ev	2.858659948652118
OPENEYE_Name	(1~{S},3~{S},4~{R})-~{N}-(1-benzylbenzimidazol-2-yl)-1-~{tert}-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carboxamide
SMILES	c1ccc(cc1)Cn2c3ccccc3nc2NC(=O)C4CN(CC4c5ccc(cc5F)F)C(C)(C)C
Canonical_SMILES	Fc1ccc(c(c1)F)[C@@H]1CN(C[C@H]1C(=O)Nc1nc2c(n1Cc1ccccc1)cccc2)C(C)(C)C
InChI	1/C29H30F2N4O/c1-29(2,3)34-17-22(21-14-13-20(30)15-24(21)31)23(18-34)27(36)33-28-32-25-11-7-8-12-26(25)35(28)16-19-9-5-4-6-10-19/h4-15,22-23H,16-18H2,1-3H3,(H,32,33,36)/f/h33H
InChI_3D	1S/C29H30F2N4O/c1-29(2,3)34-17-22(21-14-13-20(30)15-24(21)31)23(18-34)27(36)33-28-32-25-11-7-8-12-26(25)35(28)16-19-9-5-4-6-10-19/h4-15,22-23H,16-18H2,1-3H3,(H,32,33,36)/t22-,23+/m0/s1
AuxInfo	1/1/N:25,26,27,1,2,3,4,5,7,8,9,10,11,6,12,28,21,22,14,17,13,23,24,18,15,16,20,19,29,35,36,30,33,32,31,34/E:(1,2,3)(5,6)(9,10)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;s2;d3;s4;s5;d6;;s6;d7s8;d9;d10s15;s11d12;s12d13;;;;;s13s21;s20s22s23;;;;s14;s25s26s27;s15d19;s16s19s28;s21s22s29;s19s20;d20;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s33;/rC:4.165,5.8442,0;4.8363,5.1029,0;3.1862,5.6391,0;;0,1.0058,0;5.6576,-1.4994,0;4.5256,4.1469,0;2.8756,4.6831,0;.868,-.4979,0;.868,1.5137,0;5.3495,-2.4508,0;6.9986,-2.9902,0;6.6412,-1.2924,0;3.5437,3.9322,0;1.736,-.0013,0;1.736,1.0058,0;6.015,-3.1972,0;7.3167,-2.0367,0;3.2858,.5022,0;5.5357,1.3684,0;8.0946,-.0325,0;8.2651,1.5783,0;7.1803,.3725,0;7.2857,1.3685,0;11.5013,.4145,0;10.6139,1.5155,0;10.4003,-.473,0;3.0029,2.2678,0;10.5071,.5213,0;2.6938,-.3126,0;2.6938,1.3168,0;8.7671,.7081,0;5.0358,.5023,0;5.0357,2.2344,0;5.7027,-4.1472,0;8.2953,-1.8307,0;4.3195,6.3197,0;5.3252,5.2076,0;2.8522,6.0112,0;-.4327,-.2506,0;-.4337,1.2545,0;5.3232,-1.1277,0;4.8613,3.7763,0;2.3862,4.5806,0;.8677,-.9979,0;.868,2.0137,0;4.8602,-2.5538,0;7.3314,-3.3634,0;7.8445,-.4654,0;8.4984,-.3272,0;8.7218,1.7818,0;8.1101,2.0537,0;6.6912,.4764,0;7.2331,1.8657,0;11.4479,-.0827,0;11.5547,.9116,0;11.9985,.3611,0;10.1167,1.5689,0;11.111,1.4622,0;10.6672,2.0127,0;9.9031,-.4196,0;10.8974,-.5264,0;10.3469,-.9702,0;3.4784,2.1133,0;2.5273,2.4224,0;5.2858,.0693,0;
Duplicates	CHEMBL5191138_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191138_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191138_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191138_p0.sdf