CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196018 (2538775)

Formula C₃₂H₄₀N₆O₈

MW 636.7

InChIKey ROOAWSGVWLPDFX-JYMCIVBJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 86

Number_Heavy_Atoms 46

Number_Rings 4

Number_Bonds 89

Rotat_Bonds 19

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 14

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP 2.34

logP 3.3927

PSA 193.8

MR 171.085

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -286.08817

PM7_Total_Energy_ev -7951.02759

PM7_Electronic_Energy_ev -89103.14037

PM7_Dipole_Debye 2.27076

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.813

PM7_LUMO_Energy_ev -0.739

PM7_COSMO_Area_square_ang 583.49

PM7_COSMO_Volue_cubic_ang 783.02

PM7_Electron_Affinity_ev 0.739

PM7_Ionization_Energy_ev 8.813

PM7_Energy_Gap_ev 8.074

PM7_Global_Hardness_ev 4.037

PM7_Global_Softness_ev 0.24770869457517958

PM7_Chemical_Potential_ev -4.776

PM7_Electronigativity_ev 4.776

PM7_Back_Donation_Energy_ev -1.00925

PM7_Electrophilicity_ev 2.8251394599950457

OPENEYE_Name ~{tert}-butyl ~{N}-[1-[[(1~{S})-2-[[(1~{S})-3-(benzylamino)-2,3-dioxo-1-[[(3~{S})-2-oxopyrrolidin-3-yl]methyl]propyl]amino]-1-(cyclopropylmethyl)-2-oxo-ethyl]carbamoyl]-2-oxo-3-pyridyl]carbamate

SMILES c1ccc(cc1)CNC(=O)C(=O)C(CC2C(=O)NCC2)NC(=O)C(CC3CC3)NC(=O)n4cccc(c4=O)NC(=O)OC(C)(C)C

Canonical_SMILES O=C(OC(C)(C)C)Nc1cccn(c1=O)C(=O)N[C@H](C(=O)N[C@H](C(=O)C(=O)NCc1ccccc1)C[C@@H]1CCNC1=O)CC1CC1

InChI 1/C32H40N6O8/c1-32(2,3)46-31(45)37-22-10-7-15-38(29(22)43)30(44)36-24(16-19-11-12-19)27(41)35-23(17-21-13-14-33-26(21)40)25(39)28(42)34-18-20-8-5-4-6-9-20/h4-10,15,19,21,23-24H,11-14,16-18H2,1-3H3,(H,33,40)(H,34,42)(H,35,41)(H,36,44)(H,37,45)/f/h33-37H

InChI_3D 1S/C32H40N6O8/c1-32(2,3)46-31(45)37-22-10-7-15-38(29(22)43)30(44)36-24(16-19-11-12-19)27(41)35-23(17-21-13-14-33-26(21)40)25(39)28(42)34-18-20-8-5-4-6-9-20/h4-10,15,19,21,23-24H,11-14,16-18H2,1-3H3,(H,33,40)(H,34,42)(H,35,41)(H,36,44)(H,37,45)/t21-,23-,24-/m0/s1

AuxInfo 1/1/N:24,25,26,1,2,3,7,4,5,8,18,19,20,21,9,29,28,27,23,6,22,10,30,31,13,12,15,14,11,16,17,32,33,36,37,38,35,34,41,40,43,42,39,44,45,46/E:(1,2,3)(5,6)(8,9)(11,12)/F:m/E:m/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;d7;d8;s10;;;s13;;;;;s18;;s20;s12s20;s18s19;;;;s6;s22;s23;s13s28;s15s29;s24s25s26;s12s21;s9s11s16;s10s17;s14s27;s15s30;s16s31;d11;d12;d13;d14;d15;d16;d17;s17s32;s1;s2;s3;s4;s5;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s33;s35;s36;s37;s38;/rC:-4.5052,2.6713,0;-3.5052,2.6684,0;-5.0077,3.5359,0;-3.0026,3.5389,0;-4.5051,4.4064,0;-3.5,4.4123,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;-.2062,10.7388,0;-1,7.0104,0;-1.5,6.1444,0;.866,5.5104,0;0,3.0104,0;2.3803,-1.3797,0;3.7907,3.5239,0;4.557,4.1664,0;.9961,9.6566,0;1.4049,10.5709,0;0,9.7604,0;3.616,4.5104,0;3.2427,-3.8809,0;2.2442,-2.8795,0;4.2442,-2.8824,0;-3,5.2783,0;0,8.0104,0;1.866,4.5104,0;0,7.0104,0;.866,4.5104,0;3.2442,-2.881,0;.658,11.2428,0;0,2.0104,0;2.3818,-.3797,0;-2.5,6.1444,0;0,6.0104,0;.866,3.5104,0;1.735,2.0001,0;-1.1203,11.1444,0;-1.5,7.8764,0;-1,5.2783,0;1.732,6.0104,0;-.866,3.5104,0;1.5136,-1.8784,0;3.2456,-1.881,0;-4.7552,2.2383,0;-3.2558,2.235,0;-5.5077,3.5351,0;-2.5026,3.5374,0;-4.7564,4.8387,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;4.0407,3.0909,0;3.3209,3.3527,0;4.8075,4.5991,0;4.9398,3.8447,0;1.4715,9.5017,0;.8922,9.1675,0;1.6989,10.9754,0;1.8377,10.3206,0;-.4973,9.7086,0;3.7032,5.0027,0;3.7427,-3.8817,0;2.7427,-3.8802,0;3.242,-4.3809,0;2.2434,-3.3795,0;2.2449,-2.3795,0;1.7442,-2.8788,0;4.2449,-2.3824,0;4.2434,-3.3824,0;4.7442,-2.8831,0;-2.567,5.0283,0;-3.433,5.5283,0;.5,8.0104,0;-.5,8.0104,0;1.866,4.0104,0;1.866,5.0104,0;.5,7.0104,0;.366,4.5104,0;.7091,11.7402,0;2.8151,-.1303,0;-2.75,6.5774,0;-.433,5.7604,0;1.299,3.2604,0;

Duplicates CHEMBL5196018

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196018.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196018.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196018.sdf

Formula	C₃₂H₄₀N₆O₈
MW	636.7
InChIKey	ROOAWSGVWLPDFX-JYMCIVBJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	86
Number_Heavy_Atoms	46
Number_Rings	4
Number_Bonds	89
Rotat_Bonds	19
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	14
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	2.34
logP	3.3927
PSA	193.8
MR	171.085
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-286.08817
PM7_Total_Energy_ev	-7951.02759
PM7_Electronic_Energy_ev	-89103.14037
PM7_Dipole_Debye	2.27076
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.813
PM7_LUMO_Energy_ev	-0.739
PM7_COSMO_Area_square_ang	583.49
PM7_COSMO_Volue_cubic_ang	783.02
PM7_Electron_Affinity_ev	0.739
PM7_Ionization_Energy_ev	8.813
PM7_Energy_Gap_ev	8.074
PM7_Global_Hardness_ev	4.037
PM7_Global_Softness_ev	0.24770869457517958
PM7_Chemical_Potential_ev	-4.776
PM7_Electronigativity_ev	4.776
PM7_Back_Donation_Energy_ev	-1.00925
PM7_Electrophilicity_ev	2.8251394599950457
OPENEYE_Name	~{tert}-butyl ~{N}-[1-[[(1~{S})-2-[[(1~{S})-3-(benzylamino)-2,3-dioxo-1-[[(3~{S})-2-oxopyrrolidin-3-yl]methyl]propyl]amino]-1-(cyclopropylmethyl)-2-oxo-ethyl]carbamoyl]-2-oxo-3-pyridyl]carbamate
SMILES	c1ccc(cc1)CNC(=O)C(=O)C(CC2C(=O)NCC2)NC(=O)C(CC3CC3)NC(=O)n4cccc(c4=O)NC(=O)OC(C)(C)C
Canonical_SMILES	O=C(OC(C)(C)C)Nc1cccn(c1=O)C(=O)N[C@H](C(=O)N[C@H](C(=O)C(=O)NCc1ccccc1)C[C@@H]1CCNC1=O)CC1CC1
InChI	1/C32H40N6O8/c1-32(2,3)46-31(45)37-22-10-7-15-38(29(22)43)30(44)36-24(16-19-11-12-19)27(41)35-23(17-21-13-14-33-26(21)40)25(39)28(42)34-18-20-8-5-4-6-9-20/h4-10,15,19,21,23-24H,11-14,16-18H2,1-3H3,(H,33,40)(H,34,42)(H,35,41)(H,36,44)(H,37,45)/f/h33-37H
InChI_3D	1S/C32H40N6O8/c1-32(2,3)46-31(45)37-22-10-7-15-38(29(22)43)30(44)36-24(16-19-11-12-19)27(41)35-23(17-21-13-14-33-26(21)40)25(39)28(42)34-18-20-8-5-4-6-9-20/h4-10,15,19,21,23-24H,11-14,16-18H2,1-3H3,(H,33,40)(H,34,42)(H,35,41)(H,36,44)(H,37,45)/t21-,23-,24-/m0/s1
AuxInfo	1/1/N:24,25,26,1,2,3,7,4,5,8,18,19,20,21,9,29,28,27,23,6,22,10,30,31,13,12,15,14,11,16,17,32,33,36,37,38,35,34,41,40,43,42,39,44,45,46/E:(1,2,3)(5,6)(8,9)(11,12)/F:m/E:m/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;d7;d8;s10;;;s13;;;;;s18;;s20;s12s20;s18s19;;;;s6;s22;s23;s13s28;s15s29;s24s25s26;s12s21;s9s11s16;s10s17;s14s27;s15s30;s16s31;d11;d12;d13;d14;d15;d16;d17;s17s32;s1;s2;s3;s4;s5;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s33;s35;s36;s37;s38;/rC:-4.5052,2.6713,0;-3.5052,2.6684,0;-5.0077,3.5359,0;-3.0026,3.5389,0;-4.5051,4.4064,0;-3.5,4.4123,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;-.2062,10.7388,0;-1,7.0104,0;-1.5,6.1444,0;.866,5.5104,0;0,3.0104,0;2.3803,-1.3797,0;3.7907,3.5239,0;4.557,4.1664,0;.9961,9.6566,0;1.4049,10.5709,0;0,9.7604,0;3.616,4.5104,0;3.2427,-3.8809,0;2.2442,-2.8795,0;4.2442,-2.8824,0;-3,5.2783,0;0,8.0104,0;1.866,4.5104,0;0,7.0104,0;.866,4.5104,0;3.2442,-2.881,0;.658,11.2428,0;0,2.0104,0;2.3818,-.3797,0;-2.5,6.1444,0;0,6.0104,0;.866,3.5104,0;1.735,2.0001,0;-1.1203,11.1444,0;-1.5,7.8764,0;-1,5.2783,0;1.732,6.0104,0;-.866,3.5104,0;1.5136,-1.8784,0;3.2456,-1.881,0;-4.7552,2.2383,0;-3.2558,2.235,0;-5.5077,3.5351,0;-2.5026,3.5374,0;-4.7564,4.8387,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;4.0407,3.0909,0;3.3209,3.3527,0;4.8075,4.5991,0;4.9398,3.8447,0;1.4715,9.5017,0;.8922,9.1675,0;1.6989,10.9754,0;1.8377,10.3206,0;-.4973,9.7086,0;3.7032,5.0027,0;3.7427,-3.8817,0;2.7427,-3.8802,0;3.242,-4.3809,0;2.2434,-3.3795,0;2.2449,-2.3795,0;1.7442,-2.8788,0;4.2449,-2.3824,0;4.2434,-3.3824,0;4.7442,-2.8831,0;-2.567,5.0283,0;-3.433,5.5283,0;.5,8.0104,0;-.5,8.0104,0;1.866,4.0104,0;1.866,5.0104,0;.5,7.0104,0;.366,4.5104,0;.7091,11.7402,0;2.8151,-.1303,0;-2.75,6.5774,0;-.433,5.7604,0;1.299,3.2604,0;
Duplicates	CHEMBL5196018
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196018.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196018.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196018.sdf