CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188526_p0 (2530511)

Formula C₄₁H₄₆ClN₅O₇

MW 756.3

InChIKey RXBFFBVMKDRQKI-JBTYIMBNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 100

Number_Heavy_Atoms 54

Number_Rings 4

Number_Bonds 103

Rotat_Bonds 24

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 12

HB_Donor 4

HB_Acceptor 8

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 5.35

logP 7.1828

PSA 169.24

MR 209.309

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -247.58251

PM7_Total_Energy_ev -8923.39251

PM7_Electronic_Energy_ev -104692.16465

PM7_Dipole_Debye 3.26778

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.782

PM7_LUMO_Energy_ev -1.548

PM7_COSMO_Area_square_ang 686.76

PM7_COSMO_Volue_cubic_ang 936.17

PM7_Electron_Affinity_ev 1.548

PM7_Ionization_Energy_ev 8.782

PM7_Energy_Gap_ev 7.234

PM7_Global_Hardness_ev 3.617

PM7_Global_Softness_ev 0.2764722145424385

PM7_Chemical_Potential_ev -5.165

PM7_Electronigativity_ev 5.165

PM7_Back_Donation_Energy_ev -0.90425

PM7_Electrophilicity_ev 3.6877557367984517

OPENEYE_Name 4-[2-[4-[[3-[[3-[[2-[3-carboxypropanoyl(methyl)amino]ethyl-(1-ethylpropyl)amino]methyl]benzoyl]amino]-6-chloro-pyridine-2-carbonyl]amino]phenyl]ethyl]benzoic acid

SMILES c1cc(cc(c1)CN(CCN(C(=O)CCC(=O)O)C)C(CC)CC)C(=O)Nc2ccc(nc2C(=O)Nc3ccc(cc3)CCc4ccc(cc4)C(=O)O)Cl

Canonical_SMILES CCC(N(Cc1cccc(c1)C(=O)Nc1ccc(nc1C(=O)Nc1ccc(cc1)CCc1ccc(cc1)C(=O)O)Cl)CCN(C(=O)CCC(=O)O)C)CC

InChI 1/C41H46ClN5O7/c1-4-33(5-2)47(24-23-46(3)36(48)21-22-37(49)50)26-29-7-6-8-31(25-29)39(51)44-34-19-20-35(42)45-38(34)40(52)43-32-17-13-28(14-18-32)10-9-27-11-15-30(16-12-27)41(53)54/h6-8,11-20,25,33H,4-5,9-10,21-24,26H2,1-3H3,(H,43,52)(H,44,51)(H,49,50)(H,53,54)/f/h43-44,49,53H

InChI_3D 1S/C41H46ClN5O7/c1-4-33(5-2)47(24-23-46(3)36(48)21-22-37(49)50)26-29-7-6-8-31(25-29)39(51)44-34-19-20-35(42)45-38(34)40(52)43-32-17-13-28(14-18-32)10-9-27-11-15-30(16-12-27)41(53)54/h6-8,11-20,25,33H,4-5,9-10,21-24,26H2,1-3H3,(H,43,52)(H,44,51)(H,49,50)(H,53,54)

AuxInfo 1/1/N:29,30,31,37,38,1,5,2,32,33,6,7,8,9,3,4,10,11,12,13,35,36,39,40,14,34,17,18,19,15,16,20,41,21,23,27,28,22,24,26,25,54,44,43,42,45,46,50,51,53,47,49,48,52/E:(1,2)(4,5)(11,12)(13,14)(15,16)(17,18)(49,50)(53,54)/F:29,30,31,37,38,1,5,2,32,33,6,7,8,9,3,4,10,11,12,13,35,36,39,40,14,34,17,18,19,15,16,20,41,21,23,27,28,22,24,26,25,54,44,43,42,45,46,50,53,51,47,49,52,48/E:(1,2)(4,5)(11,12)(13,14)(15,16)(17,18)/rA:100cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;;d8;s9;;d12;;s3d4;s2d14;s6d7;s8d9;d5s14;s10d11;s12;d21;s13;s16;s15;s22;;;;;;s17;s18s32;s19;s27;s28s35;s29;s30;;s39;s37s38;s22d23;s21s24;s20s26;s27s31s39;s34s40s41;d24;d25;d26;d27;d28;s25;s28;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s43;s44;s52;s53;/rC:3.4598,-3.0101,0;2.5966,-2.505,0;8.6959,5.99,0;7.8329,7.4951,0;4.3318,-2.51,0;7.8239,5.49,0;6.9608,6.9951,0;4.3494,3.4976,0;3.4863,5.0027,0;3.4774,2.9976,0;2.6143,4.5027,0;;-.8675,.4975,0;3.4686,-1.0049,0;8.696,6.99,0;2.5966,-1.505,0;6.952,5.99,0;4.3495,4.4976,0;4.3406,-1.5049,0;2.6054,3.4976,0;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;1.7313,-1.0038,0;9.5635,7.4875,0;1.735,2.0001,0;9.5367,-1.52,0;12.1305,-3.0275,0;4.0785,.4959,0;8.0785,.4843,0;8.6664,-3.0175,0;6.0845,5.4925,0;5.217,4.9951,0;5.2081,-1.0074,0;10.4013,-2.0225,0;11.2659,-2.525,0;5.0785,.493,0;7.0785,.4872,0;7.8047,-1.5149,0;6.9401,-1.0124,0;6.0785,.4901,0;0,2.0104,0;1.7328,-.0038,0;1.7379,3.0001,0;8.6693,-2.0175,0;6.0756,-.5099,0;.8646,-1.5025,0;10.428,6.9849,0;2.5995,1.4976,0;9.5396,-.52,0;12.1276,-4.0275,0;9.5664,8.4875,0;12.9979,-2.53,0;-1.735,2.0001,0;3.4576,-3.5101,0;2.1629,-2.7538,0;9.1286,5.7393,0;7.8351,7.9951,0;4.7633,-2.7625,0;7.8239,4.99,0;6.5293,7.2476,0;4.782,3.247,0;3.4886,5.5027,0;3.4774,2.4976,0;2.1828,4.7552,0;0,-.5,0;-1.3001,.2469,0;3.4686,-.5049,0;4.0799,.9959,0;4.077,-.0041,0;3.5785,.4973,0;8.077,-.0157,0;8.0799,.9843,0;8.5785,.4828,0;9.1664,-3.0189,0;8.1664,-3.016,0;8.6649,-3.5175,0;6.3332,5.0588,0;5.8357,5.9263,0;4.9682,5.4288,0;5.4657,4.5613,0;5.4568,-1.4411,0;4.9593,-.5737,0;10.6526,-1.5902,0;10.1501,-2.4548,0;11.0146,-2.9573,0;11.5171,-2.0927,0;5.077,-.007,0;5.0799,.993,0;7.077,-.0128,0;7.0799,.9872,0;8.056,-1.0827,0;7.5534,-1.9472,0;7.1914,-.5802,0;6.6889,-1.4447,0;6.0799,.9901,0;2.1662,.2456,0;1.3057,3.2514,0;10.0002,8.7362,0;13.4302,-2.7813,0;

Duplicates CHEMBL5188526_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188526_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188526_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188526_p0.sdf

Formula	C₄₁H₄₆ClN₅O₇
MW	756.3
InChIKey	RXBFFBVMKDRQKI-JBTYIMBNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	100
Number_Heavy_Atoms	54
Number_Rings	4
Number_Bonds	103
Rotat_Bonds	24
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	12
HB_Donor	4
HB_Acceptor	8
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	5.35
logP	7.1828
PSA	169.24
MR	209.309
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-247.58251
PM7_Total_Energy_ev	-8923.39251
PM7_Electronic_Energy_ev	-104692.16465
PM7_Dipole_Debye	3.26778
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.782
PM7_LUMO_Energy_ev	-1.548
PM7_COSMO_Area_square_ang	686.76
PM7_COSMO_Volue_cubic_ang	936.17
PM7_Electron_Affinity_ev	1.548
PM7_Ionization_Energy_ev	8.782
PM7_Energy_Gap_ev	7.234
PM7_Global_Hardness_ev	3.617
PM7_Global_Softness_ev	0.2764722145424385
PM7_Chemical_Potential_ev	-5.165
PM7_Electronigativity_ev	5.165
PM7_Back_Donation_Energy_ev	-0.90425
PM7_Electrophilicity_ev	3.6877557367984517
OPENEYE_Name	4-[2-[4-[[3-[[3-[[2-[3-carboxypropanoyl(methyl)amino]ethyl-(1-ethylpropyl)amino]methyl]benzoyl]amino]-6-chloro-pyridine-2-carbonyl]amino]phenyl]ethyl]benzoic acid
SMILES	c1cc(cc(c1)CN(CCN(C(=O)CCC(=O)O)C)C(CC)CC)C(=O)Nc2ccc(nc2C(=O)Nc3ccc(cc3)CCc4ccc(cc4)C(=O)O)Cl
Canonical_SMILES	CCC(N(Cc1cccc(c1)C(=O)Nc1ccc(nc1C(=O)Nc1ccc(cc1)CCc1ccc(cc1)C(=O)O)Cl)CCN(C(=O)CCC(=O)O)C)CC
InChI	1/C41H46ClN5O7/c1-4-33(5-2)47(24-23-46(3)36(48)21-22-37(49)50)26-29-7-6-8-31(25-29)39(51)44-34-19-20-35(42)45-38(34)40(52)43-32-17-13-28(14-18-32)10-9-27-11-15-30(16-12-27)41(53)54/h6-8,11-20,25,33H,4-5,9-10,21-24,26H2,1-3H3,(H,43,52)(H,44,51)(H,49,50)(H,53,54)/f/h43-44,49,53H
InChI_3D	1S/C41H46ClN5O7/c1-4-33(5-2)47(24-23-46(3)36(48)21-22-37(49)50)26-29-7-6-8-31(25-29)39(51)44-34-19-20-35(42)45-38(34)40(52)43-32-17-13-28(14-18-32)10-9-27-11-15-30(16-12-27)41(53)54/h6-8,11-20,25,33H,4-5,9-10,21-24,26H2,1-3H3,(H,43,52)(H,44,51)(H,49,50)(H,53,54)
AuxInfo	1/1/N:29,30,31,37,38,1,5,2,32,33,6,7,8,9,3,4,10,11,12,13,35,36,39,40,14,34,17,18,19,15,16,20,41,21,23,27,28,22,24,26,25,54,44,43,42,45,46,50,51,53,47,49,48,52/E:(1,2)(4,5)(11,12)(13,14)(15,16)(17,18)(49,50)(53,54)/F:29,30,31,37,38,1,5,2,32,33,6,7,8,9,3,4,10,11,12,13,35,36,39,40,14,34,17,18,19,15,16,20,41,21,23,27,28,22,24,26,25,54,44,43,42,45,46,50,53,51,47,49,52,48/E:(1,2)(4,5)(11,12)(13,14)(15,16)(17,18)/rA:100cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;;d8;s9;;d12;;s3d4;s2d14;s6d7;s8d9;d5s14;s10d11;s12;d21;s13;s16;s15;s22;;;;;;s17;s18s32;s19;s27;s28s35;s29;s30;;s39;s37s38;s22d23;s21s24;s20s26;s27s31s39;s34s40s41;d24;d25;d26;d27;d28;s25;s28;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s43;s44;s52;s53;/rC:3.4598,-3.0101,0;2.5966,-2.505,0;8.6959,5.99,0;7.8329,7.4951,0;4.3318,-2.51,0;7.8239,5.49,0;6.9608,6.9951,0;4.3494,3.4976,0;3.4863,5.0027,0;3.4774,2.9976,0;2.6143,4.5027,0;;-.8675,.4975,0;3.4686,-1.0049,0;8.696,6.99,0;2.5966,-1.505,0;6.952,5.99,0;4.3495,4.4976,0;4.3406,-1.5049,0;2.6054,3.4976,0;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;1.7313,-1.0038,0;9.5635,7.4875,0;1.735,2.0001,0;9.5367,-1.52,0;12.1305,-3.0275,0;4.0785,.4959,0;8.0785,.4843,0;8.6664,-3.0175,0;6.0845,5.4925,0;5.217,4.9951,0;5.2081,-1.0074,0;10.4013,-2.0225,0;11.2659,-2.525,0;5.0785,.493,0;7.0785,.4872,0;7.8047,-1.5149,0;6.9401,-1.0124,0;6.0785,.4901,0;0,2.0104,0;1.7328,-.0038,0;1.7379,3.0001,0;8.6693,-2.0175,0;6.0756,-.5099,0;.8646,-1.5025,0;10.428,6.9849,0;2.5995,1.4976,0;9.5396,-.52,0;12.1276,-4.0275,0;9.5664,8.4875,0;12.9979,-2.53,0;-1.735,2.0001,0;3.4576,-3.5101,0;2.1629,-2.7538,0;9.1286,5.7393,0;7.8351,7.9951,0;4.7633,-2.7625,0;7.8239,4.99,0;6.5293,7.2476,0;4.782,3.247,0;3.4886,5.5027,0;3.4774,2.4976,0;2.1828,4.7552,0;0,-.5,0;-1.3001,.2469,0;3.4686,-.5049,0;4.0799,.9959,0;4.077,-.0041,0;3.5785,.4973,0;8.077,-.0157,0;8.0799,.9843,0;8.5785,.4828,0;9.1664,-3.0189,0;8.1664,-3.016,0;8.6649,-3.5175,0;6.3332,5.0588,0;5.8357,5.9263,0;4.9682,5.4288,0;5.4657,4.5613,0;5.4568,-1.4411,0;4.9593,-.5737,0;10.6526,-1.5902,0;10.1501,-2.4548,0;11.0146,-2.9573,0;11.5171,-2.0927,0;5.077,-.007,0;5.0799,.993,0;7.077,-.0128,0;7.0799,.9872,0;8.056,-1.0827,0;7.5534,-1.9472,0;7.1914,-.5802,0;6.6889,-1.4447,0;6.0799,.9901,0;2.1662,.2456,0;1.3057,3.2514,0;10.0002,8.7362,0;13.4302,-2.7813,0;
Duplicates	CHEMBL5188526_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188526_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188526_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188526_p0.sdf