CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197166 (2540018)

Formula C₂₅H₄₁N₅O₅

MW 491.63

InChIKey ZZMLTHPXYFURIW-OHUCBPIDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 78

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 10

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 1.31

logP 2.5292

PSA 136.71

MR 138.787

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -228.7292

PM7_Total_Energy_ev -6033.38595

PM7_Electronic_Energy_ev -62904.07269

PM7_Dipole_Debye 4.5307

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.497

PM7_LUMO_Energy_ev 0.543

PM7_COSMO_Area_square_ang 479.78

PM7_COSMO_Volue_cubic_ang 630.29

PM7_Electron_Affinity_ev -0.543

PM7_Ionization_Energy_ev 9.497

PM7_Energy_Gap_ev 10.04

PM7_Global_Hardness_ev 5.02

PM7_Global_Softness_ev 0.199203187250996

PM7_Chemical_Potential_ev -4.477

PM7_Electronigativity_ev 4.477

PM7_Back_Donation_Energy_ev -1.255

PM7_Electrophilicity_ev 1.9963674302788845

OPENEYE_Name (6~{S})-5-[(2~{S})-2-(~{tert}-butylcarbamoylamino)-3,3-dimethyl-butanoyl]-~{N}-[(1~{S})-1-formyl-2-[(3~{S})-2-oxopyrrolidin-3-yl]ethyl]-5-azaspiro[2.4]heptane-6-carboxamide

SMILES C1(=O)C(CCN1)CC(C=O)NC(=O)C2CC3(CC3)CN2C(=O)C(C(C)(C)C)NC(=O)NC(C)(C)C

Canonical_SMILES O=C[C@@H](NC(=O)[C@@H]1CC2(CN1C(=O)[C@H](C(C)(C)C)NC(=O)NC(C)(C)C)CC2)C[C@@H]1CCNC1=O

InChI 1/C25H41N5O5/c1-23(2,3)18(28-22(35)29-24(4,5)6)21(34)30-14-25(8-9-25)12-17(30)20(33)27-16(13-31)11-15-7-10-26-19(15)32/h13,15-18H,7-12,14H2,1-6H3,(H,26,32)(H,27,33)(H2,28,29,35)/f/h26-29H

InChI_3D 1S/C25H41N5O5/c1-23(2,3)18(28-22(35)29-24(4,5)6)21(34)30-14-25(8-9-25)12-17(30)20(33)27-16(13-31)11-15-7-10-26-19(15)32/h13,15-18H,7-12,14H2,1-6H3,(H,26,32)(H,27,33)(H2,28,29,35)/t15-,16-,17-,18+/m0/s1

AuxInfo 1/1/N:15,16,17,18,19,20,8,6,7,10,21,9,2,11,12,22,13,23,1,3,4,5,24,25,14,26,28,29,30,27,32,31,33,34,35/E:(1,2,3)(4,5,6)(8,9)/F:m/E:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;;s8;;s1s8;s3s9;s6s7s9s11;;;;;;;s12;s2s21;s4;s15s16s17s23;s18s19s20;s1s10;s4s11s13;s3s22;s5s23;s5s25;d1;d2;d3;d4;d5;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s23;s26;s28;s29;s30;/rC:.1784,5.1072,0;-2.0788,2.0353,0;-.995,-.0995,0;-1.426,-2.0214,0;-2.9052,-2.3039,0;2.405,-1.0079,0;2.4037,-.0056,0;.8291,3.6261,0;.9527,.3041,0;1.5778,4.2914,0;.9444,-1.3139,0;-.0361,4.1305,0;;1.5364,-.5079,0;-1.1276,-5.0065,0;-.232,-3.912,0;-2.2221,-4.111,0;-5.0676,-.7794,0;-3.6719,-1.0078,0;-5.2959,-2.1751,0;-.756,2.5354,0;-1.1674,1.624,0;-1.3265,-3.0165,0;-1.227,-4.0115,0;-4.4839,-1.5914,0;1.1734,5.211,0;-.005,-1,0;-1.5787,.7125,0;-2.3215,-3.1159,0;-3.9003,-2.4034,0;-.4879,5.8528,0;-2.1783,3.0304,0;-1.4064,-1.011,0;-2.3375,-1.6101,0;-2.4938,-1.3925,0;-2.4848,1.7435,0;2.8975,-1.0941,0;2.2346,-1.478,0;2.2321,.464,0;2.896,.0819,0;1.1987,3.2894,0;.5332,3.2231,0;.7517,.7619,0;1.387,.5519,0;2.0121,4.5391,0;1.8693,3.8852,0;1.3761,-1.5661,0;.7387,-1.7696,0;-.5107,4.2878,0;-.1014,.4896,0;-.63,-4.9568,0;-1.6251,-5.0563,0;-1.0778,-5.5041,0;-.1823,-4.4095,0;-.2817,-3.4145,0;.2655,-3.8623,0;-2.2718,-3.6135,0;-2.1723,-4.6085,0;-2.7196,-4.1607,0;-5.4736,-1.0713,0;-4.6616,-.4876,0;-5.3594,-.3734,0;-3.9638,-.6018,0;-3.3801,-1.4138,0;-3.2659,-.7159,0;-5.0041,-2.5811,0;-5.5878,-1.7691,0;-5.7019,-2.4669,0;-.3003,2.3298,0;-1.2117,2.7411,0;-.7116,1.4183,0;-.829,-2.9667,0;1.4246,5.6433,0;-2.0762,.6627,0;-2.5272,-3.5717,0;-4.1059,-2.8592,0;

Duplicates CHEMBL5197166

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197166.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197166.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197166.sdf

Formula	C₂₅H₄₁N₅O₅
MW	491.63
InChIKey	ZZMLTHPXYFURIW-OHUCBPIDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	78
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	10
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	1.31
logP	2.5292
PSA	136.71
MR	138.787
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-228.7292
PM7_Total_Energy_ev	-6033.38595
PM7_Electronic_Energy_ev	-62904.07269
PM7_Dipole_Debye	4.5307
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.497
PM7_LUMO_Energy_ev	0.543
PM7_COSMO_Area_square_ang	479.78
PM7_COSMO_Volue_cubic_ang	630.29
PM7_Electron_Affinity_ev	-0.543
PM7_Ionization_Energy_ev	9.497
PM7_Energy_Gap_ev	10.04
PM7_Global_Hardness_ev	5.02
PM7_Global_Softness_ev	0.199203187250996
PM7_Chemical_Potential_ev	-4.477
PM7_Electronigativity_ev	4.477
PM7_Back_Donation_Energy_ev	-1.255
PM7_Electrophilicity_ev	1.9963674302788845
OPENEYE_Name	(6~{S})-5-[(2~{S})-2-(~{tert}-butylcarbamoylamino)-3,3-dimethyl-butanoyl]-~{N}-[(1~{S})-1-formyl-2-[(3~{S})-2-oxopyrrolidin-3-yl]ethyl]-5-azaspiro[2.4]heptane-6-carboxamide
SMILES	C1(=O)C(CCN1)CC(C=O)NC(=O)C2CC3(CC3)CN2C(=O)C(C(C)(C)C)NC(=O)NC(C)(C)C
Canonical_SMILES	O=C[C@@H](NC(=O)[C@@H]1CC2(CN1C(=O)[C@H](C(C)(C)C)NC(=O)NC(C)(C)C)CC2)C[C@@H]1CCNC1=O
InChI	1/C25H41N5O5/c1-23(2,3)18(28-22(35)29-24(4,5)6)21(34)30-14-25(8-9-25)12-17(30)20(33)27-16(13-31)11-15-7-10-26-19(15)32/h13,15-18H,7-12,14H2,1-6H3,(H,26,32)(H,27,33)(H2,28,29,35)/f/h26-29H
InChI_3D	1S/C25H41N5O5/c1-23(2,3)18(28-22(35)29-24(4,5)6)21(34)30-14-25(8-9-25)12-17(30)20(33)27-16(13-31)11-15-7-10-26-19(15)32/h13,15-18H,7-12,14H2,1-6H3,(H,26,32)(H,27,33)(H2,28,29,35)/t15-,16-,17-,18+/m0/s1
AuxInfo	1/1/N:15,16,17,18,19,20,8,6,7,10,21,9,2,11,12,22,13,23,1,3,4,5,24,25,14,26,28,29,30,27,32,31,33,34,35/E:(1,2,3)(4,5,6)(8,9)/F:m/E:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;;s8;;s1s8;s3s9;s6s7s9s11;;;;;;;s12;s2s21;s4;s15s16s17s23;s18s19s20;s1s10;s4s11s13;s3s22;s5s23;s5s25;d1;d2;d3;d4;d5;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s23;s26;s28;s29;s30;/rC:.1784,5.1072,0;-2.0788,2.0353,0;-.995,-.0995,0;-1.426,-2.0214,0;-2.9052,-2.3039,0;2.405,-1.0079,0;2.4037,-.0056,0;.8291,3.6261,0;.9527,.3041,0;1.5778,4.2914,0;.9444,-1.3139,0;-.0361,4.1305,0;;1.5364,-.5079,0;-1.1276,-5.0065,0;-.232,-3.912,0;-2.2221,-4.111,0;-5.0676,-.7794,0;-3.6719,-1.0078,0;-5.2959,-2.1751,0;-.756,2.5354,0;-1.1674,1.624,0;-1.3265,-3.0165,0;-1.227,-4.0115,0;-4.4839,-1.5914,0;1.1734,5.211,0;-.005,-1,0;-1.5787,.7125,0;-2.3215,-3.1159,0;-3.9003,-2.4034,0;-.4879,5.8528,0;-2.1783,3.0304,0;-1.4064,-1.011,0;-2.3375,-1.6101,0;-2.4938,-1.3925,0;-2.4848,1.7435,0;2.8975,-1.0941,0;2.2346,-1.478,0;2.2321,.464,0;2.896,.0819,0;1.1987,3.2894,0;.5332,3.2231,0;.7517,.7619,0;1.387,.5519,0;2.0121,4.5391,0;1.8693,3.8852,0;1.3761,-1.5661,0;.7387,-1.7696,0;-.5107,4.2878,0;-.1014,.4896,0;-.63,-4.9568,0;-1.6251,-5.0563,0;-1.0778,-5.5041,0;-.1823,-4.4095,0;-.2817,-3.4145,0;.2655,-3.8623,0;-2.2718,-3.6135,0;-2.1723,-4.6085,0;-2.7196,-4.1607,0;-5.4736,-1.0713,0;-4.6616,-.4876,0;-5.3594,-.3734,0;-3.9638,-.6018,0;-3.3801,-1.4138,0;-3.2659,-.7159,0;-5.0041,-2.5811,0;-5.5878,-1.7691,0;-5.7019,-2.4669,0;-.3003,2.3298,0;-1.2117,2.7411,0;-.7116,1.4183,0;-.829,-2.9667,0;1.4246,5.6433,0;-2.0762,.6627,0;-2.5272,-3.5717,0;-4.1059,-2.8592,0;
Duplicates	CHEMBL5197166
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197166.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197166.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197166.sdf