CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188526_p7 (2530512)

Formula C₄₁H₄₅ClN₅O₇

MW 755.29

InChIKey RXBFFBVMKDRQKI-OJFARASUNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 101

Number_Heavy_Atoms 54

Number_Rings 4

Number_Bonds 104

Rotat_Bonds 24

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 12

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 6.78

logP 5.7657

PSA 170.44

MR 210.566

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -250.89033

PM7_Total_Energy_ev -8910.09119

PM7_Electronic_Energy_ev -106327.11571

PM7_Dipole_Debye 43.99739

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.169

PM7_LUMO_Energy_ev -0.603

PM7_COSMO_Area_square_ang 684.29

PM7_COSMO_Volue_cubic_ang 917.13

PM7_Electron_Affinity_ev 0.603

PM7_Ionization_Energy_ev 5.169

PM7_Energy_Gap_ev 4.566

PM7_Global_Hardness_ev 2.283

PM7_Global_Softness_ev 0.43802014892685065

PM7_Chemical_Potential_ev -2.886

PM7_Electronigativity_ev 2.886

PM7_Back_Donation_Energy_ev -0.57075

PM7_Electrophilicity_ev 1.8241340341655716

OPENEYE_Name 4-[2-[4-[[3-[[3-[[(~{R})-2-[3-carboxylatopropanoyl(methyl)amino]ethyl-(1-ethylpropyl)ammonio]methyl]benzoyl]amino]-6-chloro-pyridine-2-carbonyl]amino]phenyl]ethyl]benzoate

SMILES c1cc(cc(c1)C[NH+](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@H+](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)/p-1/fC41H45ClN5O7/h43-44,47H/q-1

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)/p+1

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:m/E:m/rA:99cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOOO-O-ClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s46;/rC:5.1998,-.0063,0;4.3323,.4912,0;9.3465,6.3631,0;8.4835,7.8682,0;5.1998,-1.0115,0;8.4745,5.863,0;7.6115,7.3682,0;5,3.8707,0;4.137,5.3758,0;4.128,3.3707,0;3.265,4.8758,0;;-.8675,.4975,0;3.4648,-1.0115,0;9.3466,7.3631,0;3.4648,-.0063,0;7.6026,6.363,0;5.0001,4.8707,0;4.3323,-1.5192,0;3.2561,3.8707,0;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;2.5995,.495,0;10.2141,7.8606,0;2.3856,2.3732,0;.8324,-2.6531,0;-2.1676,-2.6531,0;6.3324,-2.5192,0;5.3324,-5.5192,0;.8324,-4.3852,0;6.7351,5.8656,0;5.8676,5.3682,0;4.3324,-2.5192,0;-.1676,-2.6531,0;-1.1676,-2.6531,0;5.3324,-2.5192,0;5.3324,-4.5192,0;2.3324,-3.5192,0;3.3324,-3.5192,0;5.3324,-3.5192,0;0,2.0104,0;1.7328,-.0038,0;2.3886,3.3732,0;1.3324,-3.5192,0;4.3324,-3.5192,0;2.601,1.495,0;11.0786,7.358,0;3.2502,1.8707,0;1.3324,-1.7871,0;-2.6676,-3.5192,0;10.217,8.8605,0;-2.6676,-1.7871,0;-1.735,2.0001,0;5.6325,.2444,0;4.3323,.9912,0;9.7792,6.1124,0;8.4857,8.3682,0;5.6336,-1.2602,0;8.4745,5.363,0;7.1799,7.6207,0;5.4327,3.62,0;4.1392,5.8758,0;4.128,2.8707,0;2.8334,5.1283,0;0,-.5,0;-1.3001,.2469,0;3.0311,-1.2602,0;6.3324,-3.0192,0;6.3324,-2.0192,0;6.8324,-2.5192,0;4.8324,-5.5192,0;5.8324,-5.5192,0;5.3324,-6.0192,0;.3993,-4.1352,0;.5824,-4.8182,0;1.2654,-4.6352,0;6.9838,5.4319,0;6.4864,6.2994,0;5.6189,5.8019,0;6.1163,4.9344,0;3.8324,-2.5192,0;4.8324,-2.5192,0;-.1676,-2.1531,0;-.1676,-3.1531,0;-1.1676,-3.1531,0;-1.1676,-2.1531,0;4.8324,-2.5192,0;5.3324,-2.0192,0;5.8324,-4.5192,0;4.8324,-4.5192,0;2.3324,-3.0192,0;2.3324,-4.0192,0;3.3324,-4.0192,0;3.3324,-3.0192,0;5.8324,-3.5192,0;1.7321,-.5038,0;1.9563,3.6245,0;4.3324,-4.0192,0;

Duplicates CHEMBL5188526_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188526_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188526_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188526_p7.sdf

Formula	C₄₁H₄₅ClN₅O₇
MW	755.29
InChIKey	RXBFFBVMKDRQKI-OJFARASUNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	101
Number_Heavy_Atoms	54
Number_Rings	4
Number_Bonds	104
Rotat_Bonds	24
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	12
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	6.78
logP	5.7657
PSA	170.44
MR	210.566
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-250.89033
PM7_Total_Energy_ev	-8910.09119
PM7_Electronic_Energy_ev	-106327.11571
PM7_Dipole_Debye	43.99739
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.169
PM7_LUMO_Energy_ev	-0.603
PM7_COSMO_Area_square_ang	684.29
PM7_COSMO_Volue_cubic_ang	917.13
PM7_Electron_Affinity_ev	0.603
PM7_Ionization_Energy_ev	5.169
PM7_Energy_Gap_ev	4.566
PM7_Global_Hardness_ev	2.283
PM7_Global_Softness_ev	0.43802014892685065
PM7_Chemical_Potential_ev	-2.886
PM7_Electronigativity_ev	2.886
PM7_Back_Donation_Energy_ev	-0.57075
PM7_Electrophilicity_ev	1.8241340341655716
OPENEYE_Name	4-[2-[4-[[3-[[3-[[(~{R})-2-[3-carboxylatopropanoyl(methyl)amino]ethyl-(1-ethylpropyl)ammonio]methyl]benzoyl]amino]-6-chloro-pyridine-2-carbonyl]amino]phenyl]ethyl]benzoate
SMILES	c1cc(cc(c1)C[NH+](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@H+](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)/p-1/fC41H45ClN5O7/h43-44,47H/q-1
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)/p+1
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:m/E:m/rA:99cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOOO-O-ClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s46;/rC:5.1998,-.0063,0;4.3323,.4912,0;9.3465,6.3631,0;8.4835,7.8682,0;5.1998,-1.0115,0;8.4745,5.863,0;7.6115,7.3682,0;5,3.8707,0;4.137,5.3758,0;4.128,3.3707,0;3.265,4.8758,0;;-.8675,.4975,0;3.4648,-1.0115,0;9.3466,7.3631,0;3.4648,-.0063,0;7.6026,6.363,0;5.0001,4.8707,0;4.3323,-1.5192,0;3.2561,3.8707,0;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;2.5995,.495,0;10.2141,7.8606,0;2.3856,2.3732,0;.8324,-2.6531,0;-2.1676,-2.6531,0;6.3324,-2.5192,0;5.3324,-5.5192,0;.8324,-4.3852,0;6.7351,5.8656,0;5.8676,5.3682,0;4.3324,-2.5192,0;-.1676,-2.6531,0;-1.1676,-2.6531,0;5.3324,-2.5192,0;5.3324,-4.5192,0;2.3324,-3.5192,0;3.3324,-3.5192,0;5.3324,-3.5192,0;0,2.0104,0;1.7328,-.0038,0;2.3886,3.3732,0;1.3324,-3.5192,0;4.3324,-3.5192,0;2.601,1.495,0;11.0786,7.358,0;3.2502,1.8707,0;1.3324,-1.7871,0;-2.6676,-3.5192,0;10.217,8.8605,0;-2.6676,-1.7871,0;-1.735,2.0001,0;5.6325,.2444,0;4.3323,.9912,0;9.7792,6.1124,0;8.4857,8.3682,0;5.6336,-1.2602,0;8.4745,5.363,0;7.1799,7.6207,0;5.4327,3.62,0;4.1392,5.8758,0;4.128,2.8707,0;2.8334,5.1283,0;0,-.5,0;-1.3001,.2469,0;3.0311,-1.2602,0;6.3324,-3.0192,0;6.3324,-2.0192,0;6.8324,-2.5192,0;4.8324,-5.5192,0;5.8324,-5.5192,0;5.3324,-6.0192,0;.3993,-4.1352,0;.5824,-4.8182,0;1.2654,-4.6352,0;6.9838,5.4319,0;6.4864,6.2994,0;5.6189,5.8019,0;6.1163,4.9344,0;3.8324,-2.5192,0;4.8324,-2.5192,0;-.1676,-2.1531,0;-.1676,-3.1531,0;-1.1676,-3.1531,0;-1.1676,-2.1531,0;4.8324,-2.5192,0;5.3324,-2.0192,0;5.8324,-4.5192,0;4.8324,-4.5192,0;2.3324,-3.0192,0;2.3324,-4.0192,0;3.3324,-4.0192,0;3.3324,-3.0192,0;5.8324,-3.5192,0;1.7321,-.5038,0;1.9563,3.6245,0;4.3324,-4.0192,0;
Duplicates	CHEMBL5188526_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188526_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188526_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188526_p7.sdf