CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197607_p0 (2540485)

Formula C₄₄H₅₂N₆O₈

MW 792.93

InChIKey JJYSGYGHBPXRIN-FQZAAQCNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 110

Number_Heavy_Atoms 58

Number_Rings 5

Number_Bonds 114

Rotat_Bonds 24

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 14

HB_Donor 4

HB_Acceptor 8

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP 5.22

logP 7.5918

PSA 181.71

MR 226.004

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -268.80233

PM7_Total_Energy_ev -9586.94191

PM7_Electronic_Energy_ev -119143.90475

PM7_Dipole_Debye 7.28192

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.489

PM7_LUMO_Energy_ev -1.182

PM7_COSMO_Area_square_ang 714.17

PM7_COSMO_Volue_cubic_ang 995.55

PM7_Electron_Affinity_ev 1.182

PM7_Ionization_Energy_ev 8.489

PM7_Energy_Gap_ev 7.307

PM7_Global_Hardness_ev 3.6535

PM7_Global_Softness_ev 0.2737101409607226

PM7_Chemical_Potential_ev -4.8355

PM7_Electronigativity_ev 4.8355

PM7_Back_Donation_Energy_ev -0.913375

PM7_Electrophilicity_ev 3.1999535034898043

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

SMILES c1cc(cc(c1)CN(CCN(C(=O)CCC(=O)O)C)C(CC)CC)C(=O)Nc2ccc(nc2C(=O)Nc3ccc(cc3)Oc4ccc(cc4)C(=O)O)N5CCCCC5

Canonical_SMILES CCC(N(Cc1cccc(c1)C(=O)Nc1ccc(nc1C(=O)Nc1ccc(cc1)Oc1ccc(cc1)C(=O)O)N1CCCCC1)CCN(C(=O)CCC(=O)O)C)CC

InChI 1/C44H52N6O8/c1-4-34(5-2)50(27-26-48(3)39(51)22-23-40(52)53)29-30-10-9-11-32(28-30)42(54)46-37-20-21-38(49-24-7-6-8-25-49)47-41(37)43(55)45-33-14-18-36(19-15-33)58-35-16-12-31(13-17-35)44(56)57/h9-21,28,34H,4-8,22-27,29H2,1-3H3,(H,45,55)(H,46,54)(H,52,53)(H,56,57)/f/h45-46,52,56H

InChI_3D 1S/C44H52N6O8/c1-4-34(5-2)50(27-26-48(3)39(51)22-23-40(52)53)29-30-10-9-11-32(28-30)42(54)46-37-20-21-38(49-24-7-6-8-25-49)47-41(37)43(55)45-33-14-18-36(19-15-33)58-35-16-12-31(13-17-35)44(56)57/h9-21,28,34H,4-8,22-27,29H2,1-3H3,(H,45,55)(H,46,54)(H,52,53)(H,56,57)

AuxInfo 1/1/N:34,35,36,40,41,29,30,31,1,5,2,3,4,6,7,9,10,11,12,8,13,38,39,32,33,42,43,14,37,17,15,16,18,44,20,21,19,23,27,28,22,24,26,25,48,47,45,49,46,50,54,55,57,51,53,52,56,58/E:(1,2)(4,5)(7,8)(12,13)(14,15)(16,17)(18,19)(24,25)(52,53)(56,57)/F:34,35,36,40,41,29,30,31,1,5,2,3,4,6,7,9,10,11,12,8,13,38,39,32,33,42,43,14,37,17,15,16,18,44,20,21,19,23,27,28,22,24,26,25,48,47,45,49,46,50,54,57,55,51,53,56,52,58/E:(1,2)(4,5)(7,8)(12,13)(14,15)(16,17)(18,19)(24,25)/rA:110cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;;;d3;s4;d6;s7;d8;;s3d4;s2d14;d5s14;s6d7;s8;s9d10;s11d12;d19;s13;s16;s15;s22;;;;s29;s29;s30;s31;;;;s17;s27;s28s38;s34;s35;;s42;s40s41;s22d23;s23s32s33;s19s24;s18s26;s27s36s42;s37s43s44;d24;d25;d26;d27;d28;s25;s28;s20s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s47;s48;s56;s57;/rC:3.4598,-3.0101,0;2.5966,-2.505,0;7.6019,2.6053,0;8.4739,4.1053,0;4.3318,-2.51,0;2.6055,4.4976,0;3.4686,2.9925,0;;6.7329,3.1105,0;7.6048,4.6105,0;3.4775,4.9976,0;4.3406,3.4925,0;-.8675,.4975,0;3.4686,-1.0049,0;8.468,3.1053,0;2.5966,-1.505,0;4.3406,-1.5049,0;2.6054,3.4976,0;.8675,.4975,0;6.7299,4.1156,0;4.3495,4.4976,0;.8675,1.5027,0;-.8675,1.5027,0;1.7313,-1.0038,0;9.3325,2.6027,0;1.735,2.0001,0;9.5367,-1.52,0;12.1305,-3.0275,0;-3.479,3.0002,0;-2.6159,3.5053,0;-3.479,2.0002,0;-1.7439,3.0052,0;-2.607,1.5001,0;4.0785,.4959,0;8.0785,.4843,0;8.6664,-3.0175,0;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;-1.735,2.0001,0;1.7328,-.0038,0;1.7379,3.0001,0;8.6693,-2.0175,0;6.0756,-.5099,0;.8646,-1.5025,0;9.3296,1.6027,0;2.5995,1.4976,0;9.5396,-.52,0;12.1276,-4.0275,0;10.2,3.1002,0;12.9979,-2.53,0;5.217,4.9951,0;3.4576,-3.5101,0;2.1629,-2.7538,0;7.6012,2.1053,0;8.908,4.3534,0;4.7633,-2.7625,0;2.1729,4.7483,0;3.4664,2.4925,0;0,-.5,0;6.2999,2.8605,0;7.6078,5.1105,0;3.4775,5.4976,0;4.7721,3.24,0;-1.3001,.2469,0;3.4686,-.5049,0;-3.9712,2.9124,0;-3.6519,3.4694,0;-2.9392,3.8867,0;-2.296,3.8896,0;-3.649,1.53,0;-3.9715,2.0865,0;-1.5752,3.4759,0;-1.2509,2.9218,0;-2.2859,1.1168,0;-2.928,1.1168,0;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;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;10.6323,2.8489,0;13.4302,-2.7813,0;

Duplicates CHEMBL5197607_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197607_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197607_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197607_p0.sdf

Formula	C₄₄H₅₂N₆O₈
MW	792.93
InChIKey	JJYSGYGHBPXRIN-FQZAAQCNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	110
Number_Heavy_Atoms	58
Number_Rings	5
Number_Bonds	114
Rotat_Bonds	24
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	14
HB_Donor	4
HB_Acceptor	8
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	5.22
logP	7.5918
PSA	181.71
MR	226.004
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-268.80233
PM7_Total_Energy_ev	-9586.94191
PM7_Electronic_Energy_ev	-119143.90475
PM7_Dipole_Debye	7.28192
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.489
PM7_LUMO_Energy_ev	-1.182
PM7_COSMO_Area_square_ang	714.17
PM7_COSMO_Volue_cubic_ang	995.55
PM7_Electron_Affinity_ev	1.182
PM7_Ionization_Energy_ev	8.489
PM7_Energy_Gap_ev	7.307
PM7_Global_Hardness_ev	3.6535
PM7_Global_Softness_ev	0.2737101409607226
PM7_Chemical_Potential_ev	-4.8355
PM7_Electronigativity_ev	4.8355
PM7_Back_Donation_Energy_ev	-0.913375
PM7_Electrophilicity_ev	3.1999535034898043
OPENEYE_Name	4-[4-[[3-[[3-[[2-[3-carboxypropanoyl(methyl)amino]ethyl-(1-ethylpropyl)amino]methyl]benzoyl]amino]-6-(1-piperidyl)pyridine-2-carbonyl]amino]phenoxy]benzoic acid
SMILES	c1cc(cc(c1)CN(CCN(C(=O)CCC(=O)O)C)C(CC)CC)C(=O)Nc2ccc(nc2C(=O)Nc3ccc(cc3)Oc4ccc(cc4)C(=O)O)N5CCCCC5
Canonical_SMILES	CCC(N(Cc1cccc(c1)C(=O)Nc1ccc(nc1C(=O)Nc1ccc(cc1)Oc1ccc(cc1)C(=O)O)N1CCCCC1)CCN(C(=O)CCC(=O)O)C)CC
InChI	1/C44H52N6O8/c1-4-34(5-2)50(27-26-48(3)39(51)22-23-40(52)53)29-30-10-9-11-32(28-30)42(54)46-37-20-21-38(49-24-7-6-8-25-49)47-41(37)43(55)45-33-14-18-36(19-15-33)58-35-16-12-31(13-17-35)44(56)57/h9-21,28,34H,4-8,22-27,29H2,1-3H3,(H,45,55)(H,46,54)(H,52,53)(H,56,57)/f/h45-46,52,56H
InChI_3D	1S/C44H52N6O8/c1-4-34(5-2)50(27-26-48(3)39(51)22-23-40(52)53)29-30-10-9-11-32(28-30)42(54)46-37-20-21-38(49-24-7-6-8-25-49)47-41(37)43(55)45-33-14-18-36(19-15-33)58-35-16-12-31(13-17-35)44(56)57/h9-21,28,34H,4-8,22-27,29H2,1-3H3,(H,45,55)(H,46,54)(H,52,53)(H,56,57)
AuxInfo	1/1/N:34,35,36,40,41,29,30,31,1,5,2,3,4,6,7,9,10,11,12,8,13,38,39,32,33,42,43,14,37,17,15,16,18,44,20,21,19,23,27,28,22,24,26,25,48,47,45,49,46,50,54,55,57,51,53,52,56,58/E:(1,2)(4,5)(7,8)(12,13)(14,15)(16,17)(18,19)(24,25)(52,53)(56,57)/F:34,35,36,40,41,29,30,31,1,5,2,3,4,6,7,9,10,11,12,8,13,38,39,32,33,42,43,14,37,17,15,16,18,44,20,21,19,23,27,28,22,24,26,25,48,47,45,49,46,50,54,57,55,51,53,56,52,58/E:(1,2)(4,5)(7,8)(12,13)(14,15)(16,17)(18,19)(24,25)/rA:110cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;;;d3;s4;d6;s7;d8;;s3d4;s2d14;d5s14;s6d7;s8;s9d10;s11d12;d19;s13;s16;s15;s22;;;;s29;s29;s30;s31;;;;s17;s27;s28s38;s34;s35;;s42;s40s41;s22d23;s23s32s33;s19s24;s18s26;s27s36s42;s37s43s44;d24;d25;d26;d27;d28;s25;s28;s20s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s47;s48;s56;s57;/rC:3.4598,-3.0101,0;2.5966,-2.505,0;7.6019,2.6053,0;8.4739,4.1053,0;4.3318,-2.51,0;2.6055,4.4976,0;3.4686,2.9925,0;;6.7329,3.1105,0;7.6048,4.6105,0;3.4775,4.9976,0;4.3406,3.4925,0;-.8675,.4975,0;3.4686,-1.0049,0;8.468,3.1053,0;2.5966,-1.505,0;4.3406,-1.5049,0;2.6054,3.4976,0;.8675,.4975,0;6.7299,4.1156,0;4.3495,4.4976,0;.8675,1.5027,0;-.8675,1.5027,0;1.7313,-1.0038,0;9.3325,2.6027,0;1.735,2.0001,0;9.5367,-1.52,0;12.1305,-3.0275,0;-3.479,3.0002,0;-2.6159,3.5053,0;-3.479,2.0002,0;-1.7439,3.0052,0;-2.607,1.5001,0;4.0785,.4959,0;8.0785,.4843,0;8.6664,-3.0175,0;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;-1.735,2.0001,0;1.7328,-.0038,0;1.7379,3.0001,0;8.6693,-2.0175,0;6.0756,-.5099,0;.8646,-1.5025,0;9.3296,1.6027,0;2.5995,1.4976,0;9.5396,-.52,0;12.1276,-4.0275,0;10.2,3.1002,0;12.9979,-2.53,0;5.217,4.9951,0;3.4576,-3.5101,0;2.1629,-2.7538,0;7.6012,2.1053,0;8.908,4.3534,0;4.7633,-2.7625,0;2.1729,4.7483,0;3.4664,2.4925,0;0,-.5,0;6.2999,2.8605,0;7.6078,5.1105,0;3.4775,5.4976,0;4.7721,3.24,0;-1.3001,.2469,0;3.4686,-.5049,0;-3.9712,2.9124,0;-3.6519,3.4694,0;-2.9392,3.8867,0;-2.296,3.8896,0;-3.649,1.53,0;-3.9715,2.0865,0;-1.5752,3.4759,0;-1.2509,2.9218,0;-2.2859,1.1168,0;-2.928,1.1168,0;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;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;10.6323,2.8489,0;13.4302,-2.7813,0;
Duplicates	CHEMBL5197607_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197607_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197607_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197607_p0.sdf