CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193285_p0 (2535769)

Formula C₄₄H₅₃N₅O₇

MW 763.93

InChIKey PKIBEZKVFMRRKQ-OFOPPTISNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 109

Number_Heavy_Atoms 56

Number_Rings 5

Number_Bonds 113

Rotat_Bonds 24

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 12

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 5.65

logP 7.3413

PSA 172.14

MR 218.286

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -267.9157

PM7_Total_Energy_ev -9120.20278

PM7_Electronic_Energy_ev -113358.92184

PM7_Dipole_Debye 3.75253

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.439

PM7_LUMO_Energy_ev -0.826

PM7_COSMO_Area_square_ang 685.73

PM7_COSMO_Volue_cubic_ang 976.87

PM7_Electron_Affinity_ev 0.826

PM7_Ionization_Energy_ev 8.439

PM7_Energy_Gap_ev 7.613

PM7_Global_Hardness_ev 3.8065

PM7_Global_Softness_ev 0.2627085248916327

PM7_Chemical_Potential_ev -4.6325

PM7_Electronigativity_ev 4.6325

PM7_Back_Donation_Energy_ev -0.951625

PM7_Electrophilicity_ev 2.8188698607644818

OPENEYE_Name 4-[2-[4-[[2-[[3-[[2-[3-carboxypropanoyl(methyl)amino]ethyl-(1-ethylpropyl)amino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1~{H}-indole-3-carbonyl]amino]phenyl]ethyl]benzoic acid

SMILES c1cc(cc(c1)CN(CCN(C(=O)CCC(=O)O)C)C(CC)CC)C(=O)Nc2c(c3c([nH]2)CCCC3)C(=O)Nc4ccc(cc4)CCc5ccc(cc5)C(=O)O

Canonical_SMILES CCC(N(Cc1cccc(c1)C(=O)Nc1[nH]c2c(c1C(=O)Nc1ccc(cc1)CCc1ccc(cc1)C(=O)O)CCCC2)CCN(C(=O)CCC(=O)O)C)CC

InChI 1/C44H53N5O7/c1-4-35(5-2)49(26-25-48(3)38(50)23-24-39(51)52)28-31-9-8-10-33(27-31)42(53)47-41-40(36-11-6-7-12-37(36)46-41)43(54)45-34-21-17-30(18-22-34)14-13-29-15-19-32(20-16-29)44(55)56/h8-10,15-22,27,35,46H,4-7,11-14,23-26,28H2,1-3H3,(H,45,54)(H,47,53)(H,51,52)(H,55,56)/f/h45,47,51,55H

InChI_3D 1S/C44H53N5O7/c1-4-35(5-2)49(26-25-48(3)38(50)23-24-39(51)52)28-31-9-8-10-33(27-31)42(53)47-41-40(36-11-6-7-12-37(36)46-41)43(54)45-34-21-17-30(18-22-34)14-13-29-15-19-32(20-16-29)44(55)56/h8-10,15-22,27,35,46H,4-7,11-14,23-26,28H2,1-3H3,(H,45,54)(H,47,53)(H,51,52)(H,55,56)

AuxInfo 1/1/N:32,33,34,40,41,30,31,1,5,2,28,29,35,36,6,7,8,9,3,4,10,11,38,39,42,43,12,37,17,18,19,13,14,20,44,16,21,26,27,15,22,23,24,25,46,45,47,48,49,53,54,56,50,51,52,55/E:(1,2)(4,5)(15,16)(17,18)(19,20)(21,22)(51,52)(55,56)/F:32,33,34,40,41,30,31,1,5,2,28,29,35,36,6,7,8,9,3,4,10,11,38,39,42,43,12,37,17,18,19,13,14,20,44,16,21,26,27,15,22,23,24,25,46,45,47,48,49,53,56,54,50,51,55,52/E:(1,2)(4,5)(15,16)(17,18)(19,20)(21,22)/rA:109cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;;d8;s9;;s3d4;s2d12;;s15;s6d7;s8d9;d5s12;s10d11;d16;d15;s14;s15;s13;;;s16;s21;s28;s29s30;;;;s17;s18s35;s19;s26;s27s38;s32;s33;;s42;s40s41;s21s22;s20s24;s22s23;s26s34s42;s37s43s44;d23;d24;d25;d26;d27;s25;s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s45;s46;s47;s55;s56;/rC:7.287,2.2382,0;6.287,2.2338,0;5.4831,-8.8938,0;3.833,-9.4299,0;7.7909,1.3685,0;5.1726,-7.9378,0;3.5225,-8.4739,0;3.9351,-4.1286,0;2.285,-4.6647,0;3.6245,-3.1726,0;1.9744,-3.7086,0;6.2897,.4987,0;4.8118,-9.635,0;5.7857,1.3685,0;2.6938,-.3125,0;1.736,-.0012,0;4.1906,-7.723,0;3.2637,-4.8698,0;7.2948,.4943,0;2.6426,-2.9578,0;1.736,1.0058,0;3.2858,.5023,0;4.7857,1.3684,0;3.0028,-1.2636,0;5.1208,-10.5861,0;11.7961,-.3649,0;14.7961,-.3604,0;.868,-.4978,0;.868,1.5138,0;;0,1.0058,0;6.8013,-3.8366,0;9.5323,-3.1004,0;11.7987,-2.097,0;3.8817,-6.7719,0;3.5727,-5.8209,0;7.7961,-.371,0;12.7961,-.3634,0;13.7961,-.3619,0;7.3,-2.9698,0;8.6655,-2.6017,0;10.2974,-1.2332,0;9.2974,-1.2347,0;7.7987,-2.103,0;2.6938,1.3169,0;2.3336,-2.0067,0;4.2858,.5024,0;11.2974,-1.2317,0;8.2974,-1.2363,0;4.2857,2.2344,0;3.9809,-1.4715,0;6.0989,-10.7941,0;11.2948,.5003,0;15.2974,-1.2257,0;4.4516,-11.3292,0;15.2948,.5064,0;7.5357,2.672,0;6.0363,2.6665,0;5.9721,-8.9985,0;3.499,-9.802,0;8.2909,1.3707,0;5.5082,-7.5673,0;3.0331,-8.3714,0;4.424,-4.2333,0;1.9509,-5.0367,0;3.9602,-2.802,0;1.485,-3.6061,0;6.039,.066,0;1.1888,-.8814,0;.5468,-.881,0;.5459,1.8962,0;1.1901,1.8962,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.918,0;-.1729,1.475,0;7.2347,-4.0859,0;6.3679,-3.5872,0;6.552,-4.27,0;9.7816,-2.667,0;9.2829,-3.5338,0;9.9657,-3.3498,0;12.2313,-1.8463,0;11.3661,-2.3476,0;12.0494,-2.5296,0;4.3572,-6.6174,0;3.4061,-6.9264,0;3.0972,-5.9753,0;4.0482,-5.6664,0;8.2287,-.1203,0;7.3635,-.6216,0;12.7953,.1366,0;12.7969,-.8634,0;13.7969,-.8619,0;13.7953,.1381,0;7.7334,-3.2192,0;6.8666,-2.7205,0;8.4162,-3.0351,0;8.9148,-2.1683,0;10.2967,-.7332,0;10.2982,-1.7332,0;9.2982,-1.7347,0;9.2967,-.7347,0;7.3653,-1.8537,0;2.8483,1.7924,0;1.8445,-1.9027,0;4.5358,.0694,0;4.6061,-11.8048,0;15.7948,.5071,0;

Duplicates CHEMBL5193285_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193285_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193285_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193285_p0.sdf

Formula	C₄₄H₅₃N₅O₇
MW	763.93
InChIKey	PKIBEZKVFMRRKQ-OFOPPTISNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	109
Number_Heavy_Atoms	56
Number_Rings	5
Number_Bonds	113
Rotat_Bonds	24
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	12
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	5.65
logP	7.3413
PSA	172.14
MR	218.286
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-267.9157
PM7_Total_Energy_ev	-9120.20278
PM7_Electronic_Energy_ev	-113358.92184
PM7_Dipole_Debye	3.75253
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.439
PM7_LUMO_Energy_ev	-0.826
PM7_COSMO_Area_square_ang	685.73
PM7_COSMO_Volue_cubic_ang	976.87
PM7_Electron_Affinity_ev	0.826
PM7_Ionization_Energy_ev	8.439
PM7_Energy_Gap_ev	7.613
PM7_Global_Hardness_ev	3.8065
PM7_Global_Softness_ev	0.2627085248916327
PM7_Chemical_Potential_ev	-4.6325
PM7_Electronigativity_ev	4.6325
PM7_Back_Donation_Energy_ev	-0.951625
PM7_Electrophilicity_ev	2.8188698607644818
OPENEYE_Name	4-[2-[4-[[2-[[3-[[2-[3-carboxypropanoyl(methyl)amino]ethyl-(1-ethylpropyl)amino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1~{H}-indole-3-carbonyl]amino]phenyl]ethyl]benzoic acid
SMILES	c1cc(cc(c1)CN(CCN(C(=O)CCC(=O)O)C)C(CC)CC)C(=O)Nc2c(c3c([nH]2)CCCC3)C(=O)Nc4ccc(cc4)CCc5ccc(cc5)C(=O)O
Canonical_SMILES	CCC(N(Cc1cccc(c1)C(=O)Nc1[nH]c2c(c1C(=O)Nc1ccc(cc1)CCc1ccc(cc1)C(=O)O)CCCC2)CCN(C(=O)CCC(=O)O)C)CC
InChI	1/C44H53N5O7/c1-4-35(5-2)49(26-25-48(3)38(50)23-24-39(51)52)28-31-9-8-10-33(27-31)42(53)47-41-40(36-11-6-7-12-37(36)46-41)43(54)45-34-21-17-30(18-22-34)14-13-29-15-19-32(20-16-29)44(55)56/h8-10,15-22,27,35,46H,4-7,11-14,23-26,28H2,1-3H3,(H,45,54)(H,47,53)(H,51,52)(H,55,56)/f/h45,47,51,55H
InChI_3D	1S/C44H53N5O7/c1-4-35(5-2)49(26-25-48(3)38(50)23-24-39(51)52)28-31-9-8-10-33(27-31)42(53)47-41-40(36-11-6-7-12-37(36)46-41)43(54)45-34-21-17-30(18-22-34)14-13-29-15-19-32(20-16-29)44(55)56/h8-10,15-22,27,35,46H,4-7,11-14,23-26,28H2,1-3H3,(H,45,54)(H,47,53)(H,51,52)(H,55,56)
AuxInfo	1/1/N:32,33,34,40,41,30,31,1,5,2,28,29,35,36,6,7,8,9,3,4,10,11,38,39,42,43,12,37,17,18,19,13,14,20,44,16,21,26,27,15,22,23,24,25,46,45,47,48,49,53,54,56,50,51,52,55/E:(1,2)(4,5)(15,16)(17,18)(19,20)(21,22)(51,52)(55,56)/F:32,33,34,40,41,30,31,1,5,2,28,29,35,36,6,7,8,9,3,4,10,11,38,39,42,43,12,37,17,18,19,13,14,20,44,16,21,26,27,15,22,23,24,25,46,45,47,48,49,53,56,54,50,51,55,52/E:(1,2)(4,5)(15,16)(17,18)(19,20)(21,22)/rA:109cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;;d8;s9;;s3d4;s2d12;;s15;s6d7;s8d9;d5s12;s10d11;d16;d15;s14;s15;s13;;;s16;s21;s28;s29s30;;;;s17;s18s35;s19;s26;s27s38;s32;s33;;s42;s40s41;s21s22;s20s24;s22s23;s26s34s42;s37s43s44;d23;d24;d25;d26;d27;s25;s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s45;s46;s47;s55;s56;/rC:7.287,2.2382,0;6.287,2.2338,0;5.4831,-8.8938,0;3.833,-9.4299,0;7.7909,1.3685,0;5.1726,-7.9378,0;3.5225,-8.4739,0;3.9351,-4.1286,0;2.285,-4.6647,0;3.6245,-3.1726,0;1.9744,-3.7086,0;6.2897,.4987,0;4.8118,-9.635,0;5.7857,1.3685,0;2.6938,-.3125,0;1.736,-.0012,0;4.1906,-7.723,0;3.2637,-4.8698,0;7.2948,.4943,0;2.6426,-2.9578,0;1.736,1.0058,0;3.2858,.5023,0;4.7857,1.3684,0;3.0028,-1.2636,0;5.1208,-10.5861,0;11.7961,-.3649,0;14.7961,-.3604,0;.868,-.4978,0;.868,1.5138,0;;0,1.0058,0;6.8013,-3.8366,0;9.5323,-3.1004,0;11.7987,-2.097,0;3.8817,-6.7719,0;3.5727,-5.8209,0;7.7961,-.371,0;12.7961,-.3634,0;13.7961,-.3619,0;7.3,-2.9698,0;8.6655,-2.6017,0;10.2974,-1.2332,0;9.2974,-1.2347,0;7.7987,-2.103,0;2.6938,1.3169,0;2.3336,-2.0067,0;4.2858,.5024,0;11.2974,-1.2317,0;8.2974,-1.2363,0;4.2857,2.2344,0;3.9809,-1.4715,0;6.0989,-10.7941,0;11.2948,.5003,0;15.2974,-1.2257,0;4.4516,-11.3292,0;15.2948,.5064,0;7.5357,2.672,0;6.0363,2.6665,0;5.9721,-8.9985,0;3.499,-9.802,0;8.2909,1.3707,0;5.5082,-7.5673,0;3.0331,-8.3714,0;4.424,-4.2333,0;1.9509,-5.0367,0;3.9602,-2.802,0;1.485,-3.6061,0;6.039,.066,0;1.1888,-.8814,0;.5468,-.881,0;.5459,1.8962,0;1.1901,1.8962,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.918,0;-.1729,1.475,0;7.2347,-4.0859,0;6.3679,-3.5872,0;6.552,-4.27,0;9.7816,-2.667,0;9.2829,-3.5338,0;9.9657,-3.3498,0;12.2313,-1.8463,0;11.3661,-2.3476,0;12.0494,-2.5296,0;4.3572,-6.6174,0;3.4061,-6.9264,0;3.0972,-5.9753,0;4.0482,-5.6664,0;8.2287,-.1203,0;7.3635,-.6216,0;12.7953,.1366,0;12.7969,-.8634,0;13.7969,-.8619,0;13.7953,.1381,0;7.7334,-3.2192,0;6.8666,-2.7205,0;8.4162,-3.0351,0;8.9148,-2.1683,0;10.2967,-.7332,0;10.2982,-1.7332,0;9.2982,-1.7347,0;9.2967,-.7347,0;7.3653,-1.8537,0;2.8483,1.7924,0;1.8445,-1.9027,0;4.5358,.0694,0;4.6061,-11.8048,0;15.7948,.5071,0;
Duplicates	CHEMBL5193285_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193285_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193285_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193285_p0.sdf