CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193958_p0 (2536514)

Formula C₃₅H₄₆N₆O₆

MW 646.79

InChIKey PTKOIQBMLNOGIV-ZYNXFIMRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 93

Number_Heavy_Atoms 47

Number_Rings 4

Number_Bonds 96

Rotat_Bonds 19

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 12

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 2.09

logP 3.9333

PSA 186.72

MR 182.273

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -241.08386

PM7_Total_Energy_ev -7810.98636

PM7_Electronic_Energy_ev -95278.46279

PM7_Dipole_Debye 5.05246

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.567

PM7_LUMO_Energy_ev -0.232

PM7_COSMO_Area_square_ang 553.31

PM7_COSMO_Volue_cubic_ang 819.65

PM7_Electron_Affinity_ev 0.232

PM7_Ionization_Energy_ev 8.567

PM7_Energy_Gap_ev 8.335

PM7_Global_Hardness_ev 4.1675

PM7_Global_Softness_ev 0.23995200959808038

PM7_Chemical_Potential_ev -4.3995

PM7_Electronigativity_ev 4.3995

PM7_Back_Donation_Energy_ev -1.041875

PM7_Electrophilicity_ev 2.3222075884823035

OPENEYE_Name (2~{S})-2-[[(2~{S})-1-[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-amino-3-methyl-butanoyl]amino]-3-methyl-butanoyl]amino]-3-phenyl-propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1~{H}-indol-3-yl)propanoic acid

SMILES c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NC(C(=O)O)Cc3c[nH]c4c3cccc4)NC(=O)C(C(C)C)NC(=O)C(C(C)C)N

Canonical_SMILES OC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)N

InChI 1/C35H46N6O6/c1-20(2)29(36)32(43)40-30(21(3)4)33(44)38-26(17-22-11-6-5-7-12-22)34(45)41-16-10-15-28(41)31(42)39-27(35(46)47)18-23-19-37-25-14-9-8-13-24(23)25/h5-9,11-14,19-21,26-30,37H,10,15-18,36H2,1-4H3,(H,38,44)(H,39,42)(H,40,43)(H,46,47)/f/h38-40,46H

InChI_3D 1S/C35H46N6O6/c1-20(2)29(36)32(43)40-30(21(3)4)33(44)38-26(17-22-11-6-5-7-12-22)34(45)41-16-10-15-28(41)31(42)39-27(35(46)47)18-23-19-37-25-14-9-8-13-24(23)25/h5-9,11-14,19-21,26-30,37H,10,15-18,36H2,1-4H3,(H,38,44)(H,39,42)(H,40,43)(H,46,47)/t26-,27-,28-,29-,30-/m0/s1

AuxInfo 1/1/N:26,27,24,25,1,3,4,2,5,20,7,8,6,9,21,22,28,29,10,35,34,12,13,11,14,30,33,23,32,31,15,18,17,16,19,38,36,40,39,41,37,42,45,44,43,46,47/E:(1,2)(3,4)(6,7)(11,12)(46,47)/F:26,27,24,25,1,3,4,2,5,20,7,8,6,9,21,22,28,29,10,35,34,12,13,11,14,30,33,23,32,31,15,18,17,16,19,38,36,40,39,41,37,42,45,44,43,47,46/E:(1,2)(3,4)(6,7)(11,12)/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;d6;d7s8;d10s11;d9s11;;;;;;;s20;s20;s15s21;;;;;s12;s13;s16s28;s17;s18;s19s29;s24s25s31;s26s27s32;s10s14;s16s22s23;s32;s15s33;s17s30;s18s31;d15;d16;d17;d18;d19;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s31;s32;s33;s34;s35;s36;s38;s38;s39;s40;s41;s47;/rC:11.1962,.0496,0;;10.4567,.7229,0;10.9885,-.9286,0;0,1.0058,0;.868,-.4978,0;9.4999,.4148,0;10.0317,-1.2367,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;9.2825,-.5665,0;2.6938,-.3125,0;1.736,1.0058,0;5.0059,-2.5748,0;6.9714,-2.3613,0;7.0295,.2838,0;7.8853,2.5198,0;2.3607,-2.5236,0;5.1353,-5.1394,0;4.3918,-4.4685,0;6.0005,-4.6382,0;4.798,-3.553,0;5.4646,1.881,0;6.11,3.1394,0;10.0956,2.1809,0;10.7409,3.4393,0;7.6168,-1.1029,0;3.0028,-1.2636,0;6.6649,-1.4094,0;6.723,1.2357,0;8.8372,2.8263,0;3.3117,-2.2146,0;6.4165,2.1875,0;9.7891,3.1328,0;2.6938,1.3169,0;5.797,-3.6587,0;8.5307,3.7782,0;4.2628,-1.9057,0;6.3584,-.4576,0;7.6748,1.5422,0;5.957,-2.2659,0;7.949,-2.5718,0;8.0071,.0733,0;7.144,3.1909,0;1.6176,-1.8544,0;2.1527,-3.5018,0;11.6721,.2029,0;-.4327,-.2506,0;10.5627,1.2116,0;11.3597,-1.2636,0;-.4337,1.2545,0;.8677,-.9978,0;9.1302,.7514,0;9.9279,-1.7258,0;.868,2.0138,0;3.7858,.5023,0;4.7636,-5.4739,0;5.4294,-5.5438,0;3.9586,-4.2187,0;4.0978,-4.8729,0;6.2036,-5.0951,0;6.4764,-4.4849,0;4.3223,-3.3988,0;5.6178,1.4051,0;5.3113,2.357,0;4.9887,1.7278,0;5.634,2.9862,0;6.5859,3.2927,0;5.9567,3.6154,0;9.6196,2.0277,0;10.5715,2.3342,0;10.2488,1.705,0;10.8942,2.9634,0;10.5877,3.9152,0;11.2169,3.5925,0;7.4635,-.627,0;7.77,-1.5789,0;2.5272,-1.4181,0;3.4783,-1.1091,0;6.1889,-1.5627,0;6.247,1.0824,0;8.9905,2.3503,0;3.4662,-2.6902,0;6.8924,2.3408,0;9.6358,3.6087,0;2.8483,1.7924,0;8.0419,3.8834,0;8.8662,4.1488,0;4.3668,-1.4166,0;5.8696,-.3523,0;8.0455,1.2066,0;2.5243,-3.8363,0;

Duplicates CHEMBL5193958_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193958_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193958_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193958_p0.sdf

Formula	C₃₅H₄₆N₆O₆
MW	646.79
InChIKey	PTKOIQBMLNOGIV-ZYNXFIMRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	93
Number_Heavy_Atoms	47
Number_Rings	4
Number_Bonds	96
Rotat_Bonds	19
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	12
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	2.09
logP	3.9333
PSA	186.72
MR	182.273
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-241.08386
PM7_Total_Energy_ev	-7810.98636
PM7_Electronic_Energy_ev	-95278.46279
PM7_Dipole_Debye	5.05246
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.567
PM7_LUMO_Energy_ev	-0.232
PM7_COSMO_Area_square_ang	553.31
PM7_COSMO_Volue_cubic_ang	819.65
PM7_Electron_Affinity_ev	0.232
PM7_Ionization_Energy_ev	8.567
PM7_Energy_Gap_ev	8.335
PM7_Global_Hardness_ev	4.1675
PM7_Global_Softness_ev	0.23995200959808038
PM7_Chemical_Potential_ev	-4.3995
PM7_Electronigativity_ev	4.3995
PM7_Back_Donation_Energy_ev	-1.041875
PM7_Electrophilicity_ev	2.3222075884823035
OPENEYE_Name	(2~{S})-2-[[(2~{S})-1-[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-amino-3-methyl-butanoyl]amino]-3-methyl-butanoyl]amino]-3-phenyl-propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1~{H}-indol-3-yl)propanoic acid
SMILES	c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NC(C(=O)O)Cc3c[nH]c4c3cccc4)NC(=O)C(C(C)C)NC(=O)C(C(C)C)N
Canonical_SMILES	OC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)N
InChI	1/C35H46N6O6/c1-20(2)29(36)32(43)40-30(21(3)4)33(44)38-26(17-22-11-6-5-7-12-22)34(45)41-16-10-15-28(41)31(42)39-27(35(46)47)18-23-19-37-25-14-9-8-13-24(23)25/h5-9,11-14,19-21,26-30,37H,10,15-18,36H2,1-4H3,(H,38,44)(H,39,42)(H,40,43)(H,46,47)/f/h38-40,46H
InChI_3D	1S/C35H46N6O6/c1-20(2)29(36)32(43)40-30(21(3)4)33(44)38-26(17-22-11-6-5-7-12-22)34(45)41-16-10-15-28(41)31(42)39-27(35(46)47)18-23-19-37-25-14-9-8-13-24(23)25/h5-9,11-14,19-21,26-30,37H,10,15-18,36H2,1-4H3,(H,38,44)(H,39,42)(H,40,43)(H,46,47)/t26-,27-,28-,29-,30-/m0/s1
AuxInfo	1/1/N:26,27,24,25,1,3,4,2,5,20,7,8,6,9,21,22,28,29,10,35,34,12,13,11,14,30,33,23,32,31,15,18,17,16,19,38,36,40,39,41,37,42,45,44,43,46,47/E:(1,2)(3,4)(6,7)(11,12)(46,47)/F:26,27,24,25,1,3,4,2,5,20,7,8,6,9,21,22,28,29,10,35,34,12,13,11,14,30,33,23,32,31,15,18,17,16,19,38,36,40,39,41,37,42,45,44,43,47,46/E:(1,2)(3,4)(6,7)(11,12)/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;d6;d7s8;d10s11;d9s11;;;;;;;s20;s20;s15s21;;;;;s12;s13;s16s28;s17;s18;s19s29;s24s25s31;s26s27s32;s10s14;s16s22s23;s32;s15s33;s17s30;s18s31;d15;d16;d17;d18;d19;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s31;s32;s33;s34;s35;s36;s38;s38;s39;s40;s41;s47;/rC:11.1962,.0496,0;;10.4567,.7229,0;10.9885,-.9286,0;0,1.0058,0;.868,-.4978,0;9.4999,.4148,0;10.0317,-1.2367,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;9.2825,-.5665,0;2.6938,-.3125,0;1.736,1.0058,0;5.0059,-2.5748,0;6.9714,-2.3613,0;7.0295,.2838,0;7.8853,2.5198,0;2.3607,-2.5236,0;5.1353,-5.1394,0;4.3918,-4.4685,0;6.0005,-4.6382,0;4.798,-3.553,0;5.4646,1.881,0;6.11,3.1394,0;10.0956,2.1809,0;10.7409,3.4393,0;7.6168,-1.1029,0;3.0028,-1.2636,0;6.6649,-1.4094,0;6.723,1.2357,0;8.8372,2.8263,0;3.3117,-2.2146,0;6.4165,2.1875,0;9.7891,3.1328,0;2.6938,1.3169,0;5.797,-3.6587,0;8.5307,3.7782,0;4.2628,-1.9057,0;6.3584,-.4576,0;7.6748,1.5422,0;5.957,-2.2659,0;7.949,-2.5718,0;8.0071,.0733,0;7.144,3.1909,0;1.6176,-1.8544,0;2.1527,-3.5018,0;11.6721,.2029,0;-.4327,-.2506,0;10.5627,1.2116,0;11.3597,-1.2636,0;-.4337,1.2545,0;.8677,-.9978,0;9.1302,.7514,0;9.9279,-1.7258,0;.868,2.0138,0;3.7858,.5023,0;4.7636,-5.4739,0;5.4294,-5.5438,0;3.9586,-4.2187,0;4.0978,-4.8729,0;6.2036,-5.0951,0;6.4764,-4.4849,0;4.3223,-3.3988,0;5.6178,1.4051,0;5.3113,2.357,0;4.9887,1.7278,0;5.634,2.9862,0;6.5859,3.2927,0;5.9567,3.6154,0;9.6196,2.0277,0;10.5715,2.3342,0;10.2488,1.705,0;10.8942,2.9634,0;10.5877,3.9152,0;11.2169,3.5925,0;7.4635,-.627,0;7.77,-1.5789,0;2.5272,-1.4181,0;3.4783,-1.1091,0;6.1889,-1.5627,0;6.247,1.0824,0;8.9905,2.3503,0;3.4662,-2.6902,0;6.8924,2.3408,0;9.6358,3.6087,0;2.8483,1.7924,0;8.0419,3.8834,0;8.8662,4.1488,0;4.3668,-1.4166,0;5.8696,-.3523,0;8.0455,1.2066,0;2.5243,-3.8363,0;
Duplicates	CHEMBL5193958_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193958_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193958_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193958_p0.sdf