CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189649 (2531745)

Formula C₂₅H₃₁N₅O₄

MW 465.55

InChIKey MELIXBXRMPEWIP-WTDYXGMPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 9

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.57

logP 3.28258

PSA 136.11

MR 130.683

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -120.86524

PM7_Total_Energy_ev -5602.02438

PM7_Electronic_Energy_ev -54667.60983

PM7_Dipole_Debye 7.69137

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.363

PM7_LUMO_Energy_ev -0.648

PM7_COSMO_Area_square_ang 446.21

PM7_COSMO_Volue_cubic_ang 566.99

PM7_Electron_Affinity_ev 0.648

PM7_Ionization_Energy_ev 8.363

PM7_Energy_Gap_ev 7.715

PM7_Global_Hardness_ev 3.8575

PM7_Global_Softness_ev 0.2592352559948153

PM7_Chemical_Potential_ev -4.5055

PM7_Electronigativity_ev 4.5055

PM7_Back_Donation_Energy_ev -0.964375

PM7_Electrophilicity_ev 2.6311769604666235

OPENEYE_Name ~{N}-[(1~{S})-1-[[(1~{S})-1-cyano-2-[(3~{S})-2-oxo-3-piperidyl]ethyl]carbamoyl]-3-methyl-butyl]-3,6-dihydro-2~{H}-furo[2,3-e]indole-7-carboxamide

SMILES C(#N)C(CC1C(=O)NCCC1)NC(=O)C(CC(C)C)NC(=O)c2cc3c([nH]2)ccc4c3OCC4

Canonical_SMILES N#C[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@@H](NC(=O)c1cc2c([nH]1)ccc1c2OCC1)CC(C)C

InChI 1/C25H31N5O4/c1-14(2)10-20(24(32)28-17(13-26)11-16-4-3-8-27-23(16)31)30-25(33)21-12-18-19(29-21)6-5-15-7-9-34-22(15)18/h5-6,12,14,16-17,20,29H,3-4,7-11H2,1-2H3,(H,27,31)(H,28,32)(H,30,33)/f/h27-28,30H

InChI_3D 1S/C25H31N5O4/c1-14(2)10-20(24(32)28-17(13-26)11-16-4-3-8-27-23(16)31)30-25(33)21-12-18-19(29-21)6-5-15-7-9-34-22(15)18/h5-6,12,14,16-17,20,29H,3-4,7-11H2,1-2H3,(H,27,31)(H,28,32)(H,30,33)/t16-,17-,20-/m0/s1

AuxInfo 1/1/N:19,20,14,15,2,3,13,16,17,22,21,4,1,25,6,18,23,5,7,24,9,8,10,12,11,26,28,30,27,29,31,33,32,34/E:(1,2)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;s4;s2;s3d5;s5d6;d4;;s9;;s6;;s14;s14;s13;s10s15;;;s18;;s1s21;s12s22;s19s20s22;t1;s7s9;s10s16;s11s24;s12s23;d10;d11;d12;s8s17;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s24;s25;s27;s28;s29;s30;/rC:-5.6954,-.1614,0;2.5923,2.0818,0;1.584,2.0818,0;.9156,-.4022,0;1.5812,.3442,0;3.0937,1.2078,0;1.077,1.2078,0;2.5895,.3345,0;;-6.9171,-3.179,0;-.8636,-.5042,0;-3.4592,-1.0167,0;4.0799,.9981,0;-8.891,-3.5319,0;-8.5498,-2.5918,0;-8.2419,-4.2994,0;4.1854,-.0047,0;-7.5662,-2.4115,0;-2.4509,-2.7439,0;-1.0831,-3.1033,0;-6.0549,-1.5292,0;-2.0915,-1.3761,0;-5.1913,-1.025,0;-2.5956,-.5125,0;-1.5873,-2.2397,0;-6.1996,.7022,0;.0999,.9951,0;-7.2516,-4.1269,0;-1.732,-.0084,0;-4.3277,-.5209,0;-5.9335,-2.9987,0;-.8588,-1.5042,0;-3.4544,-2.0167,0;3.2641,-.4148,0;2.8429,2.5145,0;1.3344,2.5151,0;1.0219,-.8908,0;4.1322,1.4954,0;4.5799,.9981,0;-9.2112,-3.9158,0;-9.3245,-3.2827,0;-9.0425,-2.5064,0;-8.5522,-2.0918,0;-8.0709,-4.7693,0;-8.6744,-4.5502,0;4.6745,.0993,0;4.3399,-.4802,0;-7.7399,-1.9427,0;-2.703,-2.3121,0;-2.1988,-3.1757,0;-2.8827,-2.996,0;-1.5149,-3.3554,0;-.6513,-2.8512,0;-.831,-3.5351,0;-5.8028,-1.961,0;-6.307,-1.0974,0;-2.5233,-1.6282,0;-1.6597,-1.124,0;-4.9392,-1.4568,0;-2.8477,-.0807,0;-1.1555,-1.9876,0;-.2733,1.3279,0;-6.9288,-4.5087,0;-1.7344,.4916,0;-4.3301,-.0209,0;

Duplicates CHEMBL5189649

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189649.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189649.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189649.sdf

Formula	C₂₅H₃₁N₅O₄
MW	465.55
InChIKey	MELIXBXRMPEWIP-WTDYXGMPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	9
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.57
logP	3.28258
PSA	136.11
MR	130.683
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-120.86524
PM7_Total_Energy_ev	-5602.02438
PM7_Electronic_Energy_ev	-54667.60983
PM7_Dipole_Debye	7.69137
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.363
PM7_LUMO_Energy_ev	-0.648
PM7_COSMO_Area_square_ang	446.21
PM7_COSMO_Volue_cubic_ang	566.99
PM7_Electron_Affinity_ev	0.648
PM7_Ionization_Energy_ev	8.363
PM7_Energy_Gap_ev	7.715
PM7_Global_Hardness_ev	3.8575
PM7_Global_Softness_ev	0.2592352559948153
PM7_Chemical_Potential_ev	-4.5055
PM7_Electronigativity_ev	4.5055
PM7_Back_Donation_Energy_ev	-0.964375
PM7_Electrophilicity_ev	2.6311769604666235
OPENEYE_Name	~{N}-[(1~{S})-1-[[(1~{S})-1-cyano-2-[(3~{S})-2-oxo-3-piperidyl]ethyl]carbamoyl]-3-methyl-butyl]-3,6-dihydro-2~{H}-furo[2,3-e]indole-7-carboxamide
SMILES	C(#N)C(CC1C(=O)NCCC1)NC(=O)C(CC(C)C)NC(=O)c2cc3c([nH]2)ccc4c3OCC4
Canonical_SMILES	N#C[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@@H](NC(=O)c1cc2c([nH]1)ccc1c2OCC1)CC(C)C
InChI	1/C25H31N5O4/c1-14(2)10-20(24(32)28-17(13-26)11-16-4-3-8-27-23(16)31)30-25(33)21-12-18-19(29-21)6-5-15-7-9-34-22(15)18/h5-6,12,14,16-17,20,29H,3-4,7-11H2,1-2H3,(H,27,31)(H,28,32)(H,30,33)/f/h27-28,30H
InChI_3D	1S/C25H31N5O4/c1-14(2)10-20(24(32)28-17(13-26)11-16-4-3-8-27-23(16)31)30-25(33)21-12-18-19(29-21)6-5-15-7-9-34-22(15)18/h5-6,12,14,16-17,20,29H,3-4,7-11H2,1-2H3,(H,27,31)(H,28,32)(H,30,33)/t16-,17-,20-/m0/s1
AuxInfo	1/1/N:19,20,14,15,2,3,13,16,17,22,21,4,1,25,6,18,23,5,7,24,9,8,10,12,11,26,28,30,27,29,31,33,32,34/E:(1,2)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;s4;s2;s3d5;s5d6;d4;;s9;;s6;;s14;s14;s13;s10s15;;;s18;;s1s21;s12s22;s19s20s22;t1;s7s9;s10s16;s11s24;s12s23;d10;d11;d12;s8s17;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s24;s25;s27;s28;s29;s30;/rC:-5.6954,-.1614,0;2.5923,2.0818,0;1.584,2.0818,0;.9156,-.4022,0;1.5812,.3442,0;3.0937,1.2078,0;1.077,1.2078,0;2.5895,.3345,0;;-6.9171,-3.179,0;-.8636,-.5042,0;-3.4592,-1.0167,0;4.0799,.9981,0;-8.891,-3.5319,0;-8.5498,-2.5918,0;-8.2419,-4.2994,0;4.1854,-.0047,0;-7.5662,-2.4115,0;-2.4509,-2.7439,0;-1.0831,-3.1033,0;-6.0549,-1.5292,0;-2.0915,-1.3761,0;-5.1913,-1.025,0;-2.5956,-.5125,0;-1.5873,-2.2397,0;-6.1996,.7022,0;.0999,.9951,0;-7.2516,-4.1269,0;-1.732,-.0084,0;-4.3277,-.5209,0;-5.9335,-2.9987,0;-.8588,-1.5042,0;-3.4544,-2.0167,0;3.2641,-.4148,0;2.8429,2.5145,0;1.3344,2.5151,0;1.0219,-.8908,0;4.1322,1.4954,0;4.5799,.9981,0;-9.2112,-3.9158,0;-9.3245,-3.2827,0;-9.0425,-2.5064,0;-8.5522,-2.0918,0;-8.0709,-4.7693,0;-8.6744,-4.5502,0;4.6745,.0993,0;4.3399,-.4802,0;-7.7399,-1.9427,0;-2.703,-2.3121,0;-2.1988,-3.1757,0;-2.8827,-2.996,0;-1.5149,-3.3554,0;-.6513,-2.8512,0;-.831,-3.5351,0;-5.8028,-1.961,0;-6.307,-1.0974,0;-2.5233,-1.6282,0;-1.6597,-1.124,0;-4.9392,-1.4568,0;-2.8477,-.0807,0;-1.1555,-1.9876,0;-.2733,1.3279,0;-6.9288,-4.5087,0;-1.7344,.4916,0;-4.3301,-.0209,0;
Duplicates	CHEMBL5189649
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189649.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189649.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189649.sdf