CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193285_p7 (2535770)

Formula C₄₄H₅₂N₅O₇

MW 762.92

InChIKey PKIBEZKVFMRRKQ-IIHKRVPANA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 110

Number_Heavy_Atoms 56

Number_Rings 5

Number_Bonds 114

Rotat_Bonds 24

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 12

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 7.07

logP 5.9242

PSA 173.34

MR 219.544

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -272.26629

PM7_Total_Energy_ev -9106.89139

PM7_Electronic_Energy_ev -116472.89486

PM7_Dipole_Debye 36.48755

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.209

PM7_LUMO_Energy_ev 0.318

PM7_COSMO_Area_square_ang 673.39

PM7_COSMO_Volue_cubic_ang 961.6

PM7_Electron_Affinity_ev -0.318

PM7_Ionization_Energy_ev 5.209

PM7_Energy_Gap_ev 5.527

PM7_Global_Hardness_ev 2.7635

PM7_Global_Softness_ev 0.3618599601954044

PM7_Chemical_Potential_ev -2.4455

PM7_Electronigativity_ev 2.4455

PM7_Back_Donation_Energy_ev -0.690875

PM7_Electrophilicity_ev 1.0820463633074

OPENEYE_Name 4-[2-[4-[[2-[[3-[[(~{R})-2-[3-carboxylatopropanoyl(methyl)amino]ethyl-(1-ethylpropyl)ammonio]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1~{H}-indole-3-carbonyl]amino]phenyl]ethyl]benzoate

SMILES c1cc(cc(c1)C[NH+](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@H+](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)/p-1/fC44H52N5O7/h45,47,49H/q-1

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)/p+1

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:m/E:m/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOOO-O-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s49;/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;10.8917,1.2677,0;13.4875,2.7716,0;.868,-.4978,0;.868,1.5138,0;;0,1.0058,0;5.7016,-2.7402,0;8.4348,-3.4681,0;11.76,-.231,0;3.8817,-6.7719,0;3.5727,-5.8209,0;7.7961,-.371,0;11.757,1.769,0;12.6222,2.2703,0;6.5669,-2.2389,0;7.9334,-2.6028,0;10.028,-.2336,0;9.1627,-.7349,0;7.4321,-1.7376,0;2.6938,1.3169,0;2.3336,-2.0067,0;4.2858,.5024,0;10.8932,.2677,0;8.2974,-1.2363,0;4.2857,2.2344,0;3.9809,-1.4715,0;6.0989,-10.7941,0;10.0249,1.7664,0;14.3543,2.2729,0;4.4516,-11.3292,0;13.486,3.7716,0;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;5.4509,-2.3075,0;5.269,-2.9908,0;5.9523,-3.1728,0;8.8674,-3.2174,0;8.0021,-3.7188,0;8.6854,-3.9007,0;12.0093,.2024,0;11.5107,-.6644,0;12.1934,-.4804,0;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;11.5063,2.2016,0;12.0076,1.3363,0;12.8729,1.8376,0;12.3716,2.7029,0;6.3162,-1.8062,0;6.8175,-2.6715,0;7.5008,-2.8535,0;8.3661,-2.3522,0;9.7773,.199,0;10.2786,-.6663,0;9.4133,-1.1676,0;8.912,-.3023,0;7.1815,-1.3049,0;2.8483,1.7924,0;1.8445,-1.9027,0;4.5358,.0694,0;8.5481,-1.6689,0;

Duplicates CHEMBL5193285_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193285_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193285_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193285_p7.sdf

Formula	C₄₄H₅₂N₅O₇
MW	762.92
InChIKey	PKIBEZKVFMRRKQ-IIHKRVPANA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	110
Number_Heavy_Atoms	56
Number_Rings	5
Number_Bonds	114
Rotat_Bonds	24
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	12
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	7.07
logP	5.9242
PSA	173.34
MR	219.544
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-272.26629
PM7_Total_Energy_ev	-9106.89139
PM7_Electronic_Energy_ev	-116472.89486
PM7_Dipole_Debye	36.48755
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.209
PM7_LUMO_Energy_ev	0.318
PM7_COSMO_Area_square_ang	673.39
PM7_COSMO_Volue_cubic_ang	961.6
PM7_Electron_Affinity_ev	-0.318
PM7_Ionization_Energy_ev	5.209
PM7_Energy_Gap_ev	5.527
PM7_Global_Hardness_ev	2.7635
PM7_Global_Softness_ev	0.3618599601954044
PM7_Chemical_Potential_ev	-2.4455
PM7_Electronigativity_ev	2.4455
PM7_Back_Donation_Energy_ev	-0.690875
PM7_Electrophilicity_ev	1.0820463633074
OPENEYE_Name	4-[2-[4-[[2-[[3-[[(~{R})-2-[3-carboxylatopropanoyl(methyl)amino]ethyl-(1-ethylpropyl)ammonio]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1~{H}-indole-3-carbonyl]amino]phenyl]ethyl]benzoate
SMILES	c1cc(cc(c1)C[NH+](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@H+](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)/p-1/fC44H52N5O7/h45,47,49H/q-1
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)/p+1
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:m/E:m/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOOO-O-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s49;/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;10.8917,1.2677,0;13.4875,2.7716,0;.868,-.4978,0;.868,1.5138,0;;0,1.0058,0;5.7016,-2.7402,0;8.4348,-3.4681,0;11.76,-.231,0;3.8817,-6.7719,0;3.5727,-5.8209,0;7.7961,-.371,0;11.757,1.769,0;12.6222,2.2703,0;6.5669,-2.2389,0;7.9334,-2.6028,0;10.028,-.2336,0;9.1627,-.7349,0;7.4321,-1.7376,0;2.6938,1.3169,0;2.3336,-2.0067,0;4.2858,.5024,0;10.8932,.2677,0;8.2974,-1.2363,0;4.2857,2.2344,0;3.9809,-1.4715,0;6.0989,-10.7941,0;10.0249,1.7664,0;14.3543,2.2729,0;4.4516,-11.3292,0;13.486,3.7716,0;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;5.4509,-2.3075,0;5.269,-2.9908,0;5.9523,-3.1728,0;8.8674,-3.2174,0;8.0021,-3.7188,0;8.6854,-3.9007,0;12.0093,.2024,0;11.5107,-.6644,0;12.1934,-.4804,0;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;11.5063,2.2016,0;12.0076,1.3363,0;12.8729,1.8376,0;12.3716,2.7029,0;6.3162,-1.8062,0;6.8175,-2.6715,0;7.5008,-2.8535,0;8.3661,-2.3522,0;9.7773,.199,0;10.2786,-.6663,0;9.4133,-1.1676,0;8.912,-.3023,0;7.1815,-1.3049,0;2.8483,1.7924,0;1.8445,-1.9027,0;4.5358,.0694,0;8.5481,-1.6689,0;
Duplicates	CHEMBL5193285_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193285_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193285_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193285_p7.sdf