CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195086 (2537757)

Formula C₃₂H₄₂N₆O₇

MW 622.72

InChIKey NALFXGDWJKEEGP-SDVDAHEINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 87

Number_Heavy_Atoms 45

Number_Rings 4

Number_Bonds 90

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 13

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 1.95

logP 3.6091

PSA 173.51

MR 170.869

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -235.78609

PM7_Total_Energy_ev -7682.20184

PM7_Electronic_Energy_ev -82857.81609

PM7_Dipole_Debye 5.77652

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.908

PM7_LUMO_Energy_ev -0.962

PM7_COSMO_Area_square_ang 599.12

PM7_COSMO_Volue_cubic_ang 768.98

PM7_Electron_Affinity_ev 0.962

PM7_Ionization_Energy_ev 8.908

PM7_Energy_Gap_ev 7.946

PM7_Global_Hardness_ev 3.973

PM7_Global_Softness_ev 0.2516989680342311

PM7_Chemical_Potential_ev -4.935

PM7_Electronigativity_ev 4.935

PM7_Back_Donation_Energy_ev -0.99325

PM7_Electrophilicity_ev 3.0649666498867356

OPENEYE_Name [(3~{S})-3-[[(2~{S})-2-[(4-methoxy-1~{H}-indole-2-carbonyl)amino]-4-methyl-pentanoyl]amino]-2-oxo-4-[(3~{S})-2-oxo-3-piperidyl]butyl] 1,3,5-trimethylpyrazole-4-carboxylate

SMILES c1cc2c(cc([nH]2)C(=O)NC(C(=O)NC(C(=O)COC(=O)c3c(nn(c3C)C)C)CC4C(=O)NCCC4)CC(C)C)c(c1)OC

Canonical_SMILES COc1cccc2c1cc([nH]2)C(=O)N[C@H](C(=O)N[C@H](C(=O)COC(=O)c1c(C)nn(c1C)C)C[C@@H]1CCCNC1=O)CC(C)C

InChI 1/C32H42N6O7/c1-17(2)13-24(36-31(42)25-15-21-22(34-25)10-7-11-27(21)44-6)30(41)35-23(14-20-9-8-12-33-29(20)40)26(39)16-45-32(43)28-18(3)37-38(5)19(28)4/h7,10-11,15,17,20,23-24,34H,8-9,12-14,16H2,1-6H3,(H,33,40)(H,35,41)(H,36,42)/f/h33,35-36H

InChI_3D 1S/C32H42N6O7/c1-17(2)13-24(36-31(42)25-15-21-22(34-25)10-7-11-27(21)44-6)30(41)35-23(14-20-9-8-12-33-29(20)40)26(39)16-45-32(43)28-18(3)37-38(5)19(28)4/h7,10-11,15,17,20,23-24,34H,8-9,12-14,16H2,1-6H3,(H,33,40)(H,35,41)(H,36,42)/t20-,23-,24-/m0/s1

AuxInfo 1/1/N:23,24,21,22,25,26,1,17,18,2,3,19,29,28,4,27,32,10,11,20,5,7,30,31,9,15,8,6,12,16,14,13,36,34,38,37,33,35,42,39,43,41,40,44,45/E:(1,2)/F:m/E:m/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s4;;s2d5;d3s5;d4;s6;d6;;s6;s9;;;;s17;s17;s12s18;s10;s11;;;;;s15;s20;;s15s28;s16s29;s23s24s29;d10;s7s9;s11s25s33;s12s19;s14s31;s16s30;d12;d13;d14;d15;d16;s8s26;s13s27;s1;s2;s3;s4;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s34;s36;s37;s38;/rC:0,1.0058,0;.868,1.5138,0;;2.6938,-.3125,0;1.736,-.0012,0;9.1701,-5.4615,0;1.736,1.0058,0;.868,-.4978,0;3.2858,.5023,0;8.7647,-6.3755,0;10.166,-5.5674,0;1.9747,-2.5218,0;8.6701,-4.5955,0;5.0358,.5024,0;6.67,-2.8635,0;6.5359,-1.3635,0;2.3298,-4.4953,0;3.0927,-3.8487,0;1.3846,-4.1534,0;2.92,-2.8637,0;7.7862,-6.5818,0;10.8352,-4.8243,0;7.5357,1.6365,0;6.5357,2.6365,0;11.289,-6.9534,0;.0012,-1.9973,0;7.17,-3.7295,0;4.67,-2.8636,0;6.5358,.6365,0;5.67,-2.8636,0;6.5359,-.3635,0;6.5357,1.6365,0;9.5049,-7.0484,0;2.6938,1.3169,0;10.3754,-6.5468,0;1.2022,-3.1649,0;5.5359,-.3636,0;5.6699,-1.8636,0;1.802,-1.5369,0;9.17,-3.7294,0;5.5357,1.3685,0;7.1699,-1.9975,0;7.402,-1.8635,0;.8675,-1.4978,0;7.6701,-4.5955,0;-.4337,1.2545,0;.868,2.0138,0;-.4327,-.2506,0;2.8483,-.788,0;2.0811,-4.929,0;2.7141,-4.8152,0;3.344,-4.281,0;3.5624,-3.6773,0;.8846,-4.1563,0;1.2997,-4.6461,0;3.0063,-2.3713,0;7.683,-6.0925,0;7.8893,-7.071,0;7.2969,-6.6849,0;10.4636,-4.4897,0;11.2067,-5.1589,0;11.1698,-4.4527,0;7.5357,2.1365,0;7.5358,1.1365,0;8.0357,1.6366,0;6.0357,2.6364,0;7.0357,2.6365,0;6.5356,3.1365,0;11.0857,-7.4102,0;11.4923,-6.4966,0;11.7458,-7.1567,0;-.2486,-1.5642,0;.251,-2.4305,0;-.4319,-2.2471,0;6.737,-3.9796,0;7.603,-3.4795,0;4.67,-3.3636,0;4.6699,-2.3636,0;7.0358,.6365,0;6.0358,.6364,0;5.67,-3.3636,0;7.0359,-.3635,0;6.0357,1.6364,0;2.8483,1.7924,0;.732,-2.9948,0;5.2859,-.7966,0;5.2369,-1.6136,0;

Duplicates CHEMBL5195086

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195086.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195086.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195086.sdf

Formula	C₃₂H₄₂N₆O₇
MW	622.72
InChIKey	NALFXGDWJKEEGP-SDVDAHEINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	87
Number_Heavy_Atoms	45
Number_Rings	4
Number_Bonds	90
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	13
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	1.95
logP	3.6091
PSA	173.51
MR	170.869
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-235.78609
PM7_Total_Energy_ev	-7682.20184
PM7_Electronic_Energy_ev	-82857.81609
PM7_Dipole_Debye	5.77652
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.908
PM7_LUMO_Energy_ev	-0.962
PM7_COSMO_Area_square_ang	599.12
PM7_COSMO_Volue_cubic_ang	768.98
PM7_Electron_Affinity_ev	0.962
PM7_Ionization_Energy_ev	8.908
PM7_Energy_Gap_ev	7.946
PM7_Global_Hardness_ev	3.973
PM7_Global_Softness_ev	0.2516989680342311
PM7_Chemical_Potential_ev	-4.935
PM7_Electronigativity_ev	4.935
PM7_Back_Donation_Energy_ev	-0.99325
PM7_Electrophilicity_ev	3.0649666498867356
OPENEYE_Name	[(3~{S})-3-[[(2~{S})-2-[(4-methoxy-1~{H}-indole-2-carbonyl)amino]-4-methyl-pentanoyl]amino]-2-oxo-4-[(3~{S})-2-oxo-3-piperidyl]butyl] 1,3,5-trimethylpyrazole-4-carboxylate
SMILES	c1cc2c(cc([nH]2)C(=O)NC(C(=O)NC(C(=O)COC(=O)c3c(nn(c3C)C)C)CC4C(=O)NCCC4)CC(C)C)c(c1)OC
Canonical_SMILES	COc1cccc2c1cc([nH]2)C(=O)N[C@H](C(=O)N[C@H](C(=O)COC(=O)c1c(C)nn(c1C)C)C[C@@H]1CCCNC1=O)CC(C)C
InChI	1/C32H42N6O7/c1-17(2)13-24(36-31(42)25-15-21-22(34-25)10-7-11-27(21)44-6)30(41)35-23(14-20-9-8-12-33-29(20)40)26(39)16-45-32(43)28-18(3)37-38(5)19(28)4/h7,10-11,15,17,20,23-24,34H,8-9,12-14,16H2,1-6H3,(H,33,40)(H,35,41)(H,36,42)/f/h33,35-36H
InChI_3D	1S/C32H42N6O7/c1-17(2)13-24(36-31(42)25-15-21-22(34-25)10-7-11-27(21)44-6)30(41)35-23(14-20-9-8-12-33-29(20)40)26(39)16-45-32(43)28-18(3)37-38(5)19(28)4/h7,10-11,15,17,20,23-24,34H,8-9,12-14,16H2,1-6H3,(H,33,40)(H,35,41)(H,36,42)/t20-,23-,24-/m0/s1
AuxInfo	1/1/N:23,24,21,22,25,26,1,17,18,2,3,19,29,28,4,27,32,10,11,20,5,7,30,31,9,15,8,6,12,16,14,13,36,34,38,37,33,35,42,39,43,41,40,44,45/E:(1,2)/F:m/E:m/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s4;;s2d5;d3s5;d4;s6;d6;;s6;s9;;;;s17;s17;s12s18;s10;s11;;;;;s15;s20;;s15s28;s16s29;s23s24s29;d10;s7s9;s11s25s33;s12s19;s14s31;s16s30;d12;d13;d14;d15;d16;s8s26;s13s27;s1;s2;s3;s4;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s34;s36;s37;s38;/rC:0,1.0058,0;.868,1.5138,0;;2.6938,-.3125,0;1.736,-.0012,0;9.1701,-5.4615,0;1.736,1.0058,0;.868,-.4978,0;3.2858,.5023,0;8.7647,-6.3755,0;10.166,-5.5674,0;1.9747,-2.5218,0;8.6701,-4.5955,0;5.0358,.5024,0;6.67,-2.8635,0;6.5359,-1.3635,0;2.3298,-4.4953,0;3.0927,-3.8487,0;1.3846,-4.1534,0;2.92,-2.8637,0;7.7862,-6.5818,0;10.8352,-4.8243,0;7.5357,1.6365,0;6.5357,2.6365,0;11.289,-6.9534,0;.0012,-1.9973,0;7.17,-3.7295,0;4.67,-2.8636,0;6.5358,.6365,0;5.67,-2.8636,0;6.5359,-.3635,0;6.5357,1.6365,0;9.5049,-7.0484,0;2.6938,1.3169,0;10.3754,-6.5468,0;1.2022,-3.1649,0;5.5359,-.3636,0;5.6699,-1.8636,0;1.802,-1.5369,0;9.17,-3.7294,0;5.5357,1.3685,0;7.1699,-1.9975,0;7.402,-1.8635,0;.8675,-1.4978,0;7.6701,-4.5955,0;-.4337,1.2545,0;.868,2.0138,0;-.4327,-.2506,0;2.8483,-.788,0;2.0811,-4.929,0;2.7141,-4.8152,0;3.344,-4.281,0;3.5624,-3.6773,0;.8846,-4.1563,0;1.2997,-4.6461,0;3.0063,-2.3713,0;7.683,-6.0925,0;7.8893,-7.071,0;7.2969,-6.6849,0;10.4636,-4.4897,0;11.2067,-5.1589,0;11.1698,-4.4527,0;7.5357,2.1365,0;7.5358,1.1365,0;8.0357,1.6366,0;6.0357,2.6364,0;7.0357,2.6365,0;6.5356,3.1365,0;11.0857,-7.4102,0;11.4923,-6.4966,0;11.7458,-7.1567,0;-.2486,-1.5642,0;.251,-2.4305,0;-.4319,-2.2471,0;6.737,-3.9796,0;7.603,-3.4795,0;4.67,-3.3636,0;4.6699,-2.3636,0;7.0358,.6365,0;6.0358,.6364,0;5.67,-3.3636,0;7.0359,-.3635,0;6.0357,1.6364,0;2.8483,1.7924,0;.732,-2.9948,0;5.2859,-.7966,0;5.2369,-1.6136,0;
Duplicates	CHEMBL5195086
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195086.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195086.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195086.sdf