CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191464 (2533793)

Formula C₃₂H₃₆Cl₂N₄O₇

MW 659.57

InChIKey QHAHSNXJBQCKEG-MXKIAQMGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 45

Number_Rings 4

Number_Bonds 84

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 11

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 4.35

logP 5.5656

PSA 155.69

MR 173.91

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -255.81058

PM7_Total_Energy_ev -7762.90981

PM7_Electronic_Energy_ev -82441.52684

PM7_Dipole_Debye 3.9665

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.612

PM7_LUMO_Energy_ev -1.07

PM7_COSMO_Area_square_ang 593.13

PM7_COSMO_Volue_cubic_ang 779.44

PM7_Electron_Affinity_ev 1.07

PM7_Ionization_Energy_ev 8.612

PM7_Energy_Gap_ev 7.542

PM7_Global_Hardness_ev 3.771

PM7_Global_Softness_ev 0.26518164942985945

PM7_Chemical_Potential_ev -4.841

PM7_Electronigativity_ev 4.841

PM7_Back_Donation_Energy_ev -0.94275

PM7_Electrophilicity_ev 3.107303235216123

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] 2,6-dichlorobenzoate

SMILES c1cc2c(cc([nH]2)C(=O)NC(C(=O)NC(C(=O)COC(=O)c3c(cccc3Cl)Cl)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(Cl)cccc1Cl)C[C@@H]1CCCNC1=O)CC(C)C

InChI 1/C32H36Cl2N4O7/c1-17(2)13-24(38-31(42)25-15-19-22(36-25)10-5-11-27(19)44-3)30(41)37-23(14-18-7-6-12-35-29(18)40)26(39)16-45-32(43)28-20(33)8-4-9-21(28)34/h4-5,8-11,15,17-18,23-24,36H,6-7,12-14,16H2,1-3H3,(H,35,40)(H,37,41)(H,38,42)/f/h35,37-38H

InChI_3D 1S/C32H36Cl2N4O7/c1-17(2)13-24(38-31(42)25-15-19-22(36-25)10-5-11-27(19)44-3)30(41)37-23(14-18-7-6-12-35-29(18)40)26(39)16-45-32(43)28-20(33)8-4-9-21(28)34/h4-5,8-11,15,17-18,23-24,36H,6-7,12-14,16H2,1-3H3,(H,35,40)(H,37,41)(H,38,42)/t18-,23-,24-/m0/s1

AuxInfo 1/1/N:24,25,26,2,1,20,21,5,6,3,4,22,29,28,7,27,32,23,8,12,13,10,30,31,14,18,11,9,15,19,17,16,44,45,34,33,36,35,40,37,41,39,38,42,43/E:(1,2)(8,9)(20,21)(33,34)/F:m/E:m/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s7;;s3d8;d4s8;s5d9;d6s9;d7;;s9;s14;;;;s20;s20;s15s21;;;;s18;s23;;s18s28;s19s29;s24s25s29;s10s14;s15s22;s17s31;s19s30;d15;d16;d17;d18;d19;s11s26;s16s27;s12;s13;s1;s2;s3;s4;s5;s6;s7;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s33;s34;s35;s36;/rC:0,1.0058,0;12.7809,-3.8362,0;.868,1.5138,0;;11.7809,-3.8304,0;13.286,-2.9671,0;2.6938,-.3125,0;1.736,-.0012,0;11.786,-2.0953,0;1.736,1.0058,0;.868,-.4978,0;11.2808,-2.9644,0;12.7911,-2.0923,0;3.2858,.5023,0;8.6276,4.1979,0;11.2859,-1.2293,0;4.2858,.5024,0;9.2858,.5026,0;6.7859,-.3635,0;6.6541,3.8427,0;7.3006,3.0798,0;6.996,4.788,0;8.2856,3.2526,0;4.786,-2.3636,0;5.786,-3.3636,0;.0012,-1.9973,0;9.7859,-.3633,0;8.2857,1.5026,0;5.7859,-1.3636,0;8.2858,.5026,0;5.7859,-.3636,0;5.786,-2.3636,0;2.6938,1.3169,0;7.9845,4.9704,0;4.7859,-.3636,0;7.2858,.5025,0;9.6125,4.3706,0;11.7859,-.3632,0;4.7857,1.3684,0;9.7857,1.3687,0;7.2859,-1.2295,0;.8675,-1.4978,0;10.2859,-1.2293,0;10.2808,-2.9629,0;13.2936,-1.2277,0;-.4337,1.2545,0;13.029,-4.2703,0;.868,2.0138,0;-.4327,-.2506,0;11.5296,-4.2627,0;13.786,-2.97,0;2.8483,-.788,0;6.2203,4.0915,0;6.3342,3.4585,0;6.8684,2.8286,0;7.4721,2.6102,0;6.993,5.288,0;6.5033,4.8729,0;8.7781,3.1663,0;4.786,-2.8636,0;4.7859,-1.8636,0;4.286,-2.3637,0;6.286,-3.3636,0;5.286,-3.3636,0;5.7861,-3.8636,0;-.2486,-1.5642,0;.251,-2.4305,0;-.4319,-2.2471,0;10.2188,-.1133,0;9.3529,-.6134,0;7.7857,1.5026,0;8.7857,1.5026,0;5.2859,-1.3636,0;6.2859,-1.3636,0;8.2858,.0026,0;5.7858,.1364,0;6.286,-2.3636,0;2.8483,1.7924,0;8.1545,5.4405,0;4.5359,-.7967,0;7.0358,.9355,0;

Duplicates CHEMBL5191464

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191464.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191464.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191464.sdf

Formula	C₃₂H₃₆Cl₂N₄O₇
MW	659.57
InChIKey	QHAHSNXJBQCKEG-MXKIAQMGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	45
Number_Rings	4
Number_Bonds	84
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	11
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	4.35
logP	5.5656
PSA	155.69
MR	173.91
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-255.81058
PM7_Total_Energy_ev	-7762.90981
PM7_Electronic_Energy_ev	-82441.52684
PM7_Dipole_Debye	3.9665
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.612
PM7_LUMO_Energy_ev	-1.07
PM7_COSMO_Area_square_ang	593.13
PM7_COSMO_Volue_cubic_ang	779.44
PM7_Electron_Affinity_ev	1.07
PM7_Ionization_Energy_ev	8.612
PM7_Energy_Gap_ev	7.542
PM7_Global_Hardness_ev	3.771
PM7_Global_Softness_ev	0.26518164942985945
PM7_Chemical_Potential_ev	-4.841
PM7_Electronigativity_ev	4.841
PM7_Back_Donation_Energy_ev	-0.94275
PM7_Electrophilicity_ev	3.107303235216123
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] 2,6-dichlorobenzoate
SMILES	c1cc2c(cc([nH]2)C(=O)NC(C(=O)NC(C(=O)COC(=O)c3c(cccc3Cl)Cl)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(Cl)cccc1Cl)C[C@@H]1CCCNC1=O)CC(C)C
InChI	1/C32H36Cl2N4O7/c1-17(2)13-24(38-31(42)25-15-19-22(36-25)10-5-11-27(19)44-3)30(41)37-23(14-18-7-6-12-35-29(18)40)26(39)16-45-32(43)28-20(33)8-4-9-21(28)34/h4-5,8-11,15,17-18,23-24,36H,6-7,12-14,16H2,1-3H3,(H,35,40)(H,37,41)(H,38,42)/f/h35,37-38H
InChI_3D	1S/C32H36Cl2N4O7/c1-17(2)13-24(38-31(42)25-15-19-22(36-25)10-5-11-27(19)44-3)30(41)37-23(14-18-7-6-12-35-29(18)40)26(39)16-45-32(43)28-20(33)8-4-9-21(28)34/h4-5,8-11,15,17-18,23-24,36H,6-7,12-14,16H2,1-3H3,(H,35,40)(H,37,41)(H,38,42)/t18-,23-,24-/m0/s1
AuxInfo	1/1/N:24,25,26,2,1,20,21,5,6,3,4,22,29,28,7,27,32,23,8,12,13,10,30,31,14,18,11,9,15,19,17,16,44,45,34,33,36,35,40,37,41,39,38,42,43/E:(1,2)(8,9)(20,21)(33,34)/F:m/E:m/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s7;;s3d8;d4s8;s5d9;d6s9;d7;;s9;s14;;;;s20;s20;s15s21;;;;s18;s23;;s18s28;s19s29;s24s25s29;s10s14;s15s22;s17s31;s19s30;d15;d16;d17;d18;d19;s11s26;s16s27;s12;s13;s1;s2;s3;s4;s5;s6;s7;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s33;s34;s35;s36;/rC:0,1.0058,0;12.7809,-3.8362,0;.868,1.5138,0;;11.7809,-3.8304,0;13.286,-2.9671,0;2.6938,-.3125,0;1.736,-.0012,0;11.786,-2.0953,0;1.736,1.0058,0;.868,-.4978,0;11.2808,-2.9644,0;12.7911,-2.0923,0;3.2858,.5023,0;8.6276,4.1979,0;11.2859,-1.2293,0;4.2858,.5024,0;9.2858,.5026,0;6.7859,-.3635,0;6.6541,3.8427,0;7.3006,3.0798,0;6.996,4.788,0;8.2856,3.2526,0;4.786,-2.3636,0;5.786,-3.3636,0;.0012,-1.9973,0;9.7859,-.3633,0;8.2857,1.5026,0;5.7859,-1.3636,0;8.2858,.5026,0;5.7859,-.3636,0;5.786,-2.3636,0;2.6938,1.3169,0;7.9845,4.9704,0;4.7859,-.3636,0;7.2858,.5025,0;9.6125,4.3706,0;11.7859,-.3632,0;4.7857,1.3684,0;9.7857,1.3687,0;7.2859,-1.2295,0;.8675,-1.4978,0;10.2859,-1.2293,0;10.2808,-2.9629,0;13.2936,-1.2277,0;-.4337,1.2545,0;13.029,-4.2703,0;.868,2.0138,0;-.4327,-.2506,0;11.5296,-4.2627,0;13.786,-2.97,0;2.8483,-.788,0;6.2203,4.0915,0;6.3342,3.4585,0;6.8684,2.8286,0;7.4721,2.6102,0;6.993,5.288,0;6.5033,4.8729,0;8.7781,3.1663,0;4.786,-2.8636,0;4.7859,-1.8636,0;4.286,-2.3637,0;6.286,-3.3636,0;5.286,-3.3636,0;5.7861,-3.8636,0;-.2486,-1.5642,0;.251,-2.4305,0;-.4319,-2.2471,0;10.2188,-.1133,0;9.3529,-.6134,0;7.7857,1.5026,0;8.7857,1.5026,0;5.2859,-1.3636,0;6.2859,-1.3636,0;8.2858,.0026,0;5.7858,.1364,0;6.286,-2.3636,0;2.8483,1.7924,0;8.1545,5.4405,0;4.5359,-.7967,0;7.0358,.9355,0;
Duplicates	CHEMBL5191464
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191464.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191464.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191464.sdf