CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197105 (2539958)

Formula C₂₅H₃₇N₅O₅

MW 487.6

InChIKey QDWHSJXGPQHPEA-SWOWOAAGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 35

Number_Rings 2

Number_Bonds 73

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 10

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 1.08

logP 2.4684

PSA 146.36

MR 134.765

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -215.5696

PM7_Total_Energy_ev -5979.57734

PM7_Electronic_Energy_ev -59515.47027

PM7_Dipole_Debye 6.11521

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.664

PM7_LUMO_Energy_ev -0.931

PM7_COSMO_Area_square_ang 481.63

PM7_COSMO_Volue_cubic_ang 623.16

PM7_Electron_Affinity_ev 0.931

PM7_Ionization_Energy_ev 9.664

PM7_Energy_Gap_ev 8.733

PM7_Global_Hardness_ev 4.3665

PM7_Global_Softness_ev 0.22901637467078897

PM7_Chemical_Potential_ev -5.2975

PM7_Electronigativity_ev 5.2975

PM7_Back_Donation_Energy_ev -1.091625

PM7_Electrophilicity_ev 3.213501230963014

OPENEYE_Name ~{N}-[(1~{S})-1-[[(1~{S})-1-[[(1~{S})-1-formyl-2-[(3~{S})-2-oxo-3-piperidyl]ethyl]carbamoyl]-3-methyl-butyl]carbamoyl]-2-methyl-propyl]pyridine-2-carboxamide

SMILES c1ccnc(c1)C(=O)NC(C(=O)NC(C(=O)NC(C=O)CC2C(=O)NCCC2)CC(C)C)C(C)C

Canonical_SMILES O=C[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)c1ccccn1)CC(C)C)C[C@@H]1CCCNC1=O

InChI 1/C25H37N5O5/c1-15(2)12-20(24(34)28-18(14-31)13-17-8-7-11-27-22(17)32)29-25(35)21(16(3)4)30-23(33)19-9-5-6-10-26-19/h5-6,9-10,14-18,20-21H,7-8,11-13H2,1-4H3,(H,27,32)(H,28,34)(H,29,35)(H,30,33)/f/h27-30H

InChI_3D 1S/C25H37N5O5/c1-15(2)12-20(24(34)28-18(14-31)13-17-8-7-11-27-22(17)32)29-25(35)21(16(3)4)30-23(33)19-9-5-6-10-26-19/h5-6,9-10,14-18,20-21H,7-8,11-13H2,1-4H3,(H,27,32)(H,28,34)(H,29,35)(H,30,33)/t17-,18-,20-,21-/m0/s1

AuxInfo 1/1/N:15,16,17,18,1,2,11,12,3,4,13,20,19,7,24,25,14,21,5,22,23,6,8,9,10,26,27,29,30,28,32,31,33,34,35/E:(1,2)(3,4)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;s5;;;;s11;s11;s6s12;;;;;s14;;s7s19;s9s20;s10;s15s16s20;s17s18s23;d4s5;s6s13;s8s23;s9s21;s10s22;d6;d7;d8;d9;d10;s1;s2;s3;s4;s7;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;s27;s28;s29;s30;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;7.6468,7.6265,0;4.1139,6.3592,0;1.735,2.0001,0;3.7409,3.9942,0;3.1029,2.6301,0;8.3206,5.7379,0;7.3371,5.9192,0;8.9705,6.5048,0;6.997,6.8596,0;5.832,1.622,0;7.1991,1.984,0;1.2405,3.8676,0;1.6106,5.2326,0;5.4788,5.9891,0;5.47,2.9891,0;4.6113,5.4917,0;4.6054,3.4917,0;2.6054,3.4976,0;6.3345,2.4866,0;2.108,4.3651,0;0,2.0104,0;8.6369,7.453,0;1.7379,3.0001,0;3.7438,4.9942,0;4.1029,2.6271,0;7.3066,8.5669,0;4.6164,7.2237,0;2.5995,1.4976,0;2.8734,3.4968,0;2.6003,1.7655,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;3.6139,6.3606,0;8.7521,5.4854,0;8.1464,5.2693,0;7.3342,5.4192,0;6.8444,5.8343,0;9.4057,6.751,0;9.2892,6.1196,0;6.6771,7.2439,0;5.3997,1.8733,0;6.2642,1.3708,0;5.5807,1.1898,0;7.4504,2.4163,0;6.9478,1.5517,0;7.6313,1.7327,0;1.4892,3.4339,0;.9918,4.3014,0;.8068,3.6189,0;1.1768,4.9839,0;2.0443,5.4813,0;1.3618,5.6663,0;5.7276,5.5554,0;5.2301,6.4229,0;5.2187,2.5569,0;5.7213,3.4214,0;4.8601,5.0579,0;4.8567,3.924,0;3.0392,3.7463,0;6.5858,2.9188,0;2.5417,4.6138,0;8.9601,7.8344,0;1.3057,3.2514,0;3.3116,5.2455,0;4.3516,2.1934,0;

Duplicates CHEMBL5197105

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197105.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197105.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197105.sdf

Formula	C₂₅H₃₇N₅O₅
MW	487.6
InChIKey	QDWHSJXGPQHPEA-SWOWOAAGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	35
Number_Rings	2
Number_Bonds	73
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	10
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	1.08
logP	2.4684
PSA	146.36
MR	134.765
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-215.5696
PM7_Total_Energy_ev	-5979.57734
PM7_Electronic_Energy_ev	-59515.47027
PM7_Dipole_Debye	6.11521
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.664
PM7_LUMO_Energy_ev	-0.931
PM7_COSMO_Area_square_ang	481.63
PM7_COSMO_Volue_cubic_ang	623.16
PM7_Electron_Affinity_ev	0.931
PM7_Ionization_Energy_ev	9.664
PM7_Energy_Gap_ev	8.733
PM7_Global_Hardness_ev	4.3665
PM7_Global_Softness_ev	0.22901637467078897
PM7_Chemical_Potential_ev	-5.2975
PM7_Electronigativity_ev	5.2975
PM7_Back_Donation_Energy_ev	-1.091625
PM7_Electrophilicity_ev	3.213501230963014
OPENEYE_Name	~{N}-[(1~{S})-1-[[(1~{S})-1-[[(1~{S})-1-formyl-2-[(3~{S})-2-oxo-3-piperidyl]ethyl]carbamoyl]-3-methyl-butyl]carbamoyl]-2-methyl-propyl]pyridine-2-carboxamide
SMILES	c1ccnc(c1)C(=O)NC(C(=O)NC(C(=O)NC(C=O)CC2C(=O)NCCC2)CC(C)C)C(C)C
Canonical_SMILES	O=C[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)c1ccccn1)CC(C)C)C[C@@H]1CCCNC1=O
InChI	1/C25H37N5O5/c1-15(2)12-20(24(34)28-18(14-31)13-17-8-7-11-27-22(17)32)29-25(35)21(16(3)4)30-23(33)19-9-5-6-10-26-19/h5-6,9-10,14-18,20-21H,7-8,11-13H2,1-4H3,(H,27,32)(H,28,34)(H,29,35)(H,30,33)/f/h27-30H
InChI_3D	1S/C25H37N5O5/c1-15(2)12-20(24(34)28-18(14-31)13-17-8-7-11-27-22(17)32)29-25(35)21(16(3)4)30-23(33)19-9-5-6-10-26-19/h5-6,9-10,14-18,20-21H,7-8,11-13H2,1-4H3,(H,27,32)(H,28,34)(H,29,35)(H,30,33)/t17-,18-,20-,21-/m0/s1
AuxInfo	1/1/N:15,16,17,18,1,2,11,12,3,4,13,20,19,7,24,25,14,21,5,22,23,6,8,9,10,26,27,29,30,28,32,31,33,34,35/E:(1,2)(3,4)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;s5;;;;s11;s11;s6s12;;;;;s14;;s7s19;s9s20;s10;s15s16s20;s17s18s23;d4s5;s6s13;s8s23;s9s21;s10s22;d6;d7;d8;d9;d10;s1;s2;s3;s4;s7;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;s27;s28;s29;s30;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;7.6468,7.6265,0;4.1139,6.3592,0;1.735,2.0001,0;3.7409,3.9942,0;3.1029,2.6301,0;8.3206,5.7379,0;7.3371,5.9192,0;8.9705,6.5048,0;6.997,6.8596,0;5.832,1.622,0;7.1991,1.984,0;1.2405,3.8676,0;1.6106,5.2326,0;5.4788,5.9891,0;5.47,2.9891,0;4.6113,5.4917,0;4.6054,3.4917,0;2.6054,3.4976,0;6.3345,2.4866,0;2.108,4.3651,0;0,2.0104,0;8.6369,7.453,0;1.7379,3.0001,0;3.7438,4.9942,0;4.1029,2.6271,0;7.3066,8.5669,0;4.6164,7.2237,0;2.5995,1.4976,0;2.8734,3.4968,0;2.6003,1.7655,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;3.6139,6.3606,0;8.7521,5.4854,0;8.1464,5.2693,0;7.3342,5.4192,0;6.8444,5.8343,0;9.4057,6.751,0;9.2892,6.1196,0;6.6771,7.2439,0;5.3997,1.8733,0;6.2642,1.3708,0;5.5807,1.1898,0;7.4504,2.4163,0;6.9478,1.5517,0;7.6313,1.7327,0;1.4892,3.4339,0;.9918,4.3014,0;.8068,3.6189,0;1.1768,4.9839,0;2.0443,5.4813,0;1.3618,5.6663,0;5.7276,5.5554,0;5.2301,6.4229,0;5.2187,2.5569,0;5.7213,3.4214,0;4.8601,5.0579,0;4.8567,3.924,0;3.0392,3.7463,0;6.5858,2.9188,0;2.5417,4.6138,0;8.9601,7.8344,0;1.3057,3.2514,0;3.3116,5.2455,0;4.3516,2.1934,0;
Duplicates	CHEMBL5197105
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197105.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197105.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197105.sdf