CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196171_p0 (2538926)

Formula C₄₃H₅₁N₇O₈

MW 793.92

InChIKey SAFCEMVSFWTDTF-FQZAAQCNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 109

Number_Heavy_Atoms 58

Number_Rings 5

Number_Bonds 113

Rotat_Bonds 24

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 15

HB_Donor 4

HB_Acceptor 9

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 15

Lipinski_Violations 2

XLogP3 0

XLogP 2.9

logP 6.9868

PSA 194.6

MR 223.799

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -260.32308

PM7_Total_Energy_ev -9636.71989

PM7_Electronic_Energy_ev -119840.69194

PM7_Dipole_Debye 5.46713

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.458

PM7_LUMO_Energy_ev -1.158

PM7_COSMO_Area_square_ang 706.71

PM7_COSMO_Volue_cubic_ang 992.49

PM7_Electron_Affinity_ev 1.158

PM7_Ionization_Energy_ev 8.458

PM7_Energy_Gap_ev 7.3

PM7_Global_Hardness_ev 3.65

PM7_Global_Softness_ev 0.273972602739726

PM7_Chemical_Potential_ev -4.808

PM7_Electronigativity_ev 4.808

PM7_Back_Donation_Energy_ev -0.9125

PM7_Electrophilicity_ev 3.166693698630137

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

SMILES c1cc(cc(c1)CN(CCN(C(=O)CCC(=O)O)C)C(CC)CC)C(=O)Nc2ccc(nc2C(=O)Nc3ccc(cc3)Oc4ccc(cn4)C(=O)O)N5CCCCC5

Canonical_SMILES CCC(N(Cc1cccc(c1)C(=O)Nc1ccc(nc1C(=O)Nc1ccc(cc1)Oc1ccc(cn1)C(=O)O)N1CCCCC1)CCN(C(=O)CCC(=O)O)C)CC

InChI 1/C43H51N7O8/c1-4-33(5-2)50(25-24-48(3)38(51)20-21-39(52)53)28-29-10-9-11-30(26-29)41(54)46-35-17-18-36(49-22-7-6-8-23-49)47-40(35)42(55)45-32-13-15-34(16-14-32)58-37-19-12-31(27-44-37)43(56)57/h9-19,26-27,33H,4-8,20-25,28H2,1-3H3,(H,45,55)(H,46,54)(H,52,53)(H,56,57)/f/h45-46,52,56H

InChI_3D 1S/C43H51N7O8/c1-4-33(5-2)50(25-24-48(3)38(51)20-21-39(52)53)28-29-10-9-11-30(26-29)41(54)46-35-17-18-36(49-22-7-6-8-23-49)47-40(35)42(55)45-32-13-15-34(16-14-32)58-37-19-12-31(27-44-37)43(56)57/h9-19,26-27,33H,4-8,20-25,28H2,1-3H3,(H,45,55)(H,46,54)(H,52,53)(H,56,57)

AuxInfo 1/1/N:33,34,35,39,40,28,29,30,1,4,2,3,5,6,8,9,7,10,11,37,38,31,32,41,42,12,13,36,16,14,15,17,43,19,18,21,22,26,27,20,23,25,24,44,48,47,45,49,46,50,54,55,57,51,53,52,56,58/E:(1,2)(4,5)(7,8)(13,14)(15,16)(22,23)(52,53)(56,57)/F:33,34,35,39,40,28,29,30,1,4,2,3,5,6,8,9,7,10,11,37,38,31,32,41,42,12,13,36,16,14,15,17,43,19,18,21,22,26,27,20,23,25,24,44,48,47,45,49,46,50,54,57,55,51,53,56,52,58/E:(1,2)(4,5)(7,8)(13,14)(15,16)(22,23)/rA:109cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;;d5;s6;d7;d3;;;s2d12;s3d13;d4s12;s5d6;s7;s8d9;d18;s10;s11;s14;s15;s20;;;;s28;s28;s29;s30;;;;s16;s26;s27s37;s33;s34;;s41;s39s40;s13d22;s20d21;s21s31s32;s18s23;s17s25;s26s35s41;s36s42s43;d23;d24;d25;d26;d27;s24;s27;s19s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s47;s48;s56;s57;/rC:-6.7203,4.1122,0;-5.8587,4.6198,0;;-7.5938,4.6096,0;-.8749,4.5156,0;-2.6099,4.5105,0;-3.4938,9.0054,0;-.8719,3.5104,0;-2.6069,3.5053,0;-2.6321,9.5131,0;-.8675,.4975,0;-6.7352,6.1173,0;.8675,1.5027,0;-5.8617,5.6198,0;.8675,.4975,0;-7.6057,5.6147,0;-1.7439,5.0105,0;-3.4908,8.0054,0;-1.7379,3.0001,0;-2.6173,7.508,0;-1.7587,9.0156,0;-.8675,1.5027,0;-4.9979,6.1237,0;1.7328,-.0038,0;-2.6143,6.508,0;-9.15,10.4807,0;-9.1677,13.4806,0;.835,10.5438,0;.8468,9.5439,0;-.034,11.0387,0;-.0193,9.0336,0;-.9001,10.5284,0;-12.5845,5.4603,0;-9.8482,4.7444,0;-10.882,10.4705,0;-9.1264,6.4808,0;-9.1559,11.4807,0;-9.1618,12.4807,0;-11.7215,5.9654,0;-10.3533,5.6075,0;-10.0071,8.9756,0;-10.0012,7.9756,0;-10.8584,6.4705,0;0,2.0104,0;-1.7468,8.0105,0;-.8971,9.5233,0;-5.0024,7.1237,0;-1.7468,6.0105,0;-10.013,9.9756,0;-9.9953,6.9756,0;-4.1297,5.6276,0;1.7313,-1.0038,0;-3.4789,6.0054,0;-8.281,9.9858,0;-10.0367,13.9755,0;2.5995,.495,0;-8.3046,13.9857,0;-1.735,2.0001,0;-6.7167,3.6122,0;-5.4243,4.3724,0;0,-.5,0;-8.0246,4.3558,0;-.443,4.7675,0;-3.0433,4.7598,0;-3.9282,9.2529,0;-.4375,3.263,0;-3.04,3.2553,0;-2.6358,10.0131,0;-1.3001,.2469,0;-6.7367,6.6173,0;1.3012,1.7514,0;1.0023,11.015,0;1.3282,10.4618,0;1.3382,9.636,0;1.0224,9.0757,0;-.3584,11.4192,0;.2847,11.4239,0;.3062,8.6541,0;-.3358,8.6465,0;-1.392,10.4392,0;-1.0743,10.9971,0;-12.332,5.0288,0;-12.8371,5.8919,0;-13.016,5.2078,0;-10.2797,4.4919,0;-9.4167,4.997,0;-9.5956,4.3129,0;-10.6346,10.905,0;-11.1294,10.036,0;-11.3165,10.7179,0;-8.8789,6.9152,0;-9.3738,6.0463,0;-8.6559,11.4836,0;-9.6559,11.4777,0;-9.6618,12.4777,0;-8.6618,12.4836,0;-11.974,6.397,0;-11.4689,5.5339,0;-9.9218,5.86,0;-10.7848,5.3549,0;-9.5071,8.9786,0;-10.5071,8.9727,0;-10.5012,7.9727,0;-9.5012,7.9786,0;-11.1109,6.9021,0;-5.4365,7.3718,0;-1.3146,6.2618,0;3.0322,.2444,0;-8.3076,14.4857,0;

Duplicates CHEMBL5196171_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196171_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196171_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196171_p0.sdf

Formula	C₄₃H₅₁N₇O₈
MW	793.92
InChIKey	SAFCEMVSFWTDTF-FQZAAQCNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	109
Number_Heavy_Atoms	58
Number_Rings	5
Number_Bonds	113
Rotat_Bonds	24
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	15
HB_Donor	4
HB_Acceptor	9
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	15
Lipinski_Violations	2
XLogP3	0
XLogP	2.9
logP	6.9868
PSA	194.6
MR	223.799
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-260.32308
PM7_Total_Energy_ev	-9636.71989
PM7_Electronic_Energy_ev	-119840.69194
PM7_Dipole_Debye	5.46713
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.458
PM7_LUMO_Energy_ev	-1.158
PM7_COSMO_Area_square_ang	706.71
PM7_COSMO_Volue_cubic_ang	992.49
PM7_Electron_Affinity_ev	1.158
PM7_Ionization_Energy_ev	8.458
PM7_Energy_Gap_ev	7.3
PM7_Global_Hardness_ev	3.65
PM7_Global_Softness_ev	0.273972602739726
PM7_Chemical_Potential_ev	-4.808
PM7_Electronigativity_ev	4.808
PM7_Back_Donation_Energy_ev	-0.9125
PM7_Electrophilicity_ev	3.166693698630137
OPENEYE_Name	6-[4-[[3-[[3-[[2-[3-carboxypropanoyl(methyl)amino]ethyl-(1-ethylpropyl)amino]methyl]benzoyl]amino]-6-(1-piperidyl)pyridine-2-carbonyl]amino]phenoxy]pyridine-3-carboxylic acid
SMILES	c1cc(cc(c1)CN(CCN(C(=O)CCC(=O)O)C)C(CC)CC)C(=O)Nc2ccc(nc2C(=O)Nc3ccc(cc3)Oc4ccc(cn4)C(=O)O)N5CCCCC5
Canonical_SMILES	CCC(N(Cc1cccc(c1)C(=O)Nc1ccc(nc1C(=O)Nc1ccc(cc1)Oc1ccc(cn1)C(=O)O)N1CCCCC1)CCN(C(=O)CCC(=O)O)C)CC
InChI	1/C43H51N7O8/c1-4-33(5-2)50(25-24-48(3)38(51)20-21-39(52)53)28-29-10-9-11-30(26-29)41(54)46-35-17-18-36(49-22-7-6-8-23-49)47-40(35)42(55)45-32-13-15-34(16-14-32)58-37-19-12-31(27-44-37)43(56)57/h9-19,26-27,33H,4-8,20-25,28H2,1-3H3,(H,45,55)(H,46,54)(H,52,53)(H,56,57)/f/h45-46,52,56H
InChI_3D	1S/C43H51N7O8/c1-4-33(5-2)50(25-24-48(3)38(51)20-21-39(52)53)28-29-10-9-11-30(26-29)41(54)46-35-17-18-36(49-22-7-6-8-23-49)47-40(35)42(55)45-32-13-15-34(16-14-32)58-37-19-12-31(27-44-37)43(56)57/h9-19,26-27,33H,4-8,20-25,28H2,1-3H3,(H,45,55)(H,46,54)(H,52,53)(H,56,57)
AuxInfo	1/1/N:33,34,35,39,40,28,29,30,1,4,2,3,5,6,8,9,7,10,11,37,38,31,32,41,42,12,13,36,16,14,15,17,43,19,18,21,22,26,27,20,23,25,24,44,48,47,45,49,46,50,54,55,57,51,53,52,56,58/E:(1,2)(4,5)(7,8)(13,14)(15,16)(22,23)(52,53)(56,57)/F:33,34,35,39,40,28,29,30,1,4,2,3,5,6,8,9,7,10,11,37,38,31,32,41,42,12,13,36,16,14,15,17,43,19,18,21,22,26,27,20,23,25,24,44,48,47,45,49,46,50,54,57,55,51,53,56,52,58/E:(1,2)(4,5)(7,8)(13,14)(15,16)(22,23)/rA:109cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;;d5;s6;d7;d3;;;s2d12;s3d13;d4s12;s5d6;s7;s8d9;d18;s10;s11;s14;s15;s20;;;;s28;s28;s29;s30;;;;s16;s26;s27s37;s33;s34;;s41;s39s40;s13d22;s20d21;s21s31s32;s18s23;s17s25;s26s35s41;s36s42s43;d23;d24;d25;d26;d27;s24;s27;s19s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s47;s48;s56;s57;/rC:-6.7203,4.1122,0;-5.8587,4.6198,0;;-7.5938,4.6096,0;-.8749,4.5156,0;-2.6099,4.5105,0;-3.4938,9.0054,0;-.8719,3.5104,0;-2.6069,3.5053,0;-2.6321,9.5131,0;-.8675,.4975,0;-6.7352,6.1173,0;.8675,1.5027,0;-5.8617,5.6198,0;.8675,.4975,0;-7.6057,5.6147,0;-1.7439,5.0105,0;-3.4908,8.0054,0;-1.7379,3.0001,0;-2.6173,7.508,0;-1.7587,9.0156,0;-.8675,1.5027,0;-4.9979,6.1237,0;1.7328,-.0038,0;-2.6143,6.508,0;-9.15,10.4807,0;-9.1677,13.4806,0;.835,10.5438,0;.8468,9.5439,0;-.034,11.0387,0;-.0193,9.0336,0;-.9001,10.5284,0;-12.5845,5.4603,0;-9.8482,4.7444,0;-10.882,10.4705,0;-9.1264,6.4808,0;-9.1559,11.4807,0;-9.1618,12.4807,0;-11.7215,5.9654,0;-10.3533,5.6075,0;-10.0071,8.9756,0;-10.0012,7.9756,0;-10.8584,6.4705,0;0,2.0104,0;-1.7468,8.0105,0;-.8971,9.5233,0;-5.0024,7.1237,0;-1.7468,6.0105,0;-10.013,9.9756,0;-9.9953,6.9756,0;-4.1297,5.6276,0;1.7313,-1.0038,0;-3.4789,6.0054,0;-8.281,9.9858,0;-10.0367,13.9755,0;2.5995,.495,0;-8.3046,13.9857,0;-1.735,2.0001,0;-6.7167,3.6122,0;-5.4243,4.3724,0;0,-.5,0;-8.0246,4.3558,0;-.443,4.7675,0;-3.0433,4.7598,0;-3.9282,9.2529,0;-.4375,3.263,0;-3.04,3.2553,0;-2.6358,10.0131,0;-1.3001,.2469,0;-6.7367,6.6173,0;1.3012,1.7514,0;1.0023,11.015,0;1.3282,10.4618,0;1.3382,9.636,0;1.0224,9.0757,0;-.3584,11.4192,0;.2847,11.4239,0;.3062,8.6541,0;-.3358,8.6465,0;-1.392,10.4392,0;-1.0743,10.9971,0;-12.332,5.0288,0;-12.8371,5.8919,0;-13.016,5.2078,0;-10.2797,4.4919,0;-9.4167,4.997,0;-9.5956,4.3129,0;-10.6346,10.905,0;-11.1294,10.036,0;-11.3165,10.7179,0;-8.8789,6.9152,0;-9.3738,6.0463,0;-8.6559,11.4836,0;-9.6559,11.4777,0;-9.6618,12.4777,0;-8.6618,12.4836,0;-11.974,6.397,0;-11.4689,5.5339,0;-9.9218,5.86,0;-10.7848,5.3549,0;-9.5071,8.9786,0;-10.5071,8.9727,0;-10.5012,7.9727,0;-9.5012,7.9786,0;-11.1109,6.9021,0;-5.4365,7.3718,0;-1.3146,6.2618,0;3.0322,.2444,0;-8.3076,14.4857,0;
Duplicates	CHEMBL5196171_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196171_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196171_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196171_p0.sdf