CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193958_p7 (2536515)

Formula C₃₅H₄₆N₆O₆

MW 646.79

InChIKey PTKOIQBMLNOGIV-VDOKTNEVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 94

Number_Heavy_Atoms 47

Number_Rings 4

Number_Bonds 97

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 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 2.81

logP 2.5162

PSA 188.34

MR 183.531

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -163.42966

PM7_Total_Energy_ev -7807.67813

PM7_Electronic_Energy_ev -95102.25632

PM7_Dipole_Debye 53.82469

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.534

PM7_LUMO_Energy_ev -2.212

PM7_COSMO_Area_square_ang 545.04

PM7_COSMO_Volue_cubic_ang 826.74

PM7_Electron_Affinity_ev 2.212

PM7_Ionization_Energy_ev 6.534

PM7_Energy_Gap_ev 4.322

PM7_Global_Hardness_ev 2.161

PM7_Global_Softness_ev 0.46274872744099954

PM7_Chemical_Potential_ev -4.373

PM7_Electronigativity_ev 4.373

PM7_Back_Donation_Energy_ev -0.54025

PM7_Electrophilicity_ev 4.424601804720037

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

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)[NH3+]

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)[NH3+]

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/h36,38-40H

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)/p+1/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:m/E:m/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNNOOOOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s38;/rC:5.4357,2.4079,0;;4.7624,1.6685,0;6.4139,2.2003,0;0,1.0058,0;.868,-.4978,0;5.0705,.7117,0;6.722,1.2435,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;6.0519,.4943,0;2.6938,-.3125,0;1.736,1.0058,0;5.0059,-2.5748,0;6.9714,-2.3613,0;8.3581,-1.774,0;10.5941,-2.6299,0;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;9.9554,-.2091,0;11.2137,-.8545,0;10.2552,-4.8401,0;8.9969,-4.1948,0;6.3584,-.4576,0;3.0028,-1.2636,0;6.6649,-1.4094,0;9.31,-1.4675,0;10.9006,-3.5818,0;3.3117,-2.2146,0;10.2619,-1.161,0;9.9487,-3.8883,0;2.6938,1.3169,0;5.797,-3.6587,0;11.8525,-3.2752,0;4.2628,-1.9057,0;7.6168,-1.1029,0;9.6165,-2.4194,0;5.957,-2.2659,0;7.949,-2.5718,0;8.1476,-2.7516,0;11.2652,-1.8885,0;2.1527,-3.5018,0;1.6176,-1.8544,0;5.2824,2.8839,0;-.4327,-.2506,0;4.2738,1.7745,0;6.7489,2.5715,0;-.4337,1.2545,0;.8677,-.9978,0;4.7339,.342,0;7.2111,1.1397,0;.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;9.4794,-.3624,0;10.4313,-.0559,0;9.8021,.2668,0;11.0605,-.3786,0;11.367,-1.3304,0;11.6897,-.7013,0;10.7312,-4.6869,0;9.7793,-4.9934,0;10.4085,-5.3161,0;9.1501,-4.6707,0;8.8436,-3.7188,0;8.5209,-4.348,0;5.8824,-.6108,0;6.8343,-.3043,0;2.5272,-1.4181,0;3.4783,-1.1091,0;6.1889,-1.5627,0;9.1567,-.9916,0;11.0538,-4.0577,0;3.4662,-2.6902,0;10.4151,-1.637,0;9.7955,-3.4123,0;2.8483,1.7924,0;12.0057,-3.7512,0;11.6992,-2.7993,0;4.3668,-1.4166,0;7.722,-.6141,0;9.281,-2.7901,0;12.3284,-3.122,0;

Duplicates CHEMBL5193958_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193958_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193958_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193958_p7.sdf

Formula	C₃₅H₄₆N₆O₆
MW	646.79
InChIKey	PTKOIQBMLNOGIV-VDOKTNEVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	94
Number_Heavy_Atoms	47
Number_Rings	4
Number_Bonds	97
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	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	2.81
logP	2.5162
PSA	188.34
MR	183.531
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-163.42966
PM7_Total_Energy_ev	-7807.67813
PM7_Electronic_Energy_ev	-95102.25632
PM7_Dipole_Debye	53.82469
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.534
PM7_LUMO_Energy_ev	-2.212
PM7_COSMO_Area_square_ang	545.04
PM7_COSMO_Volue_cubic_ang	826.74
PM7_Electron_Affinity_ev	2.212
PM7_Ionization_Energy_ev	6.534
PM7_Energy_Gap_ev	4.322
PM7_Global_Hardness_ev	2.161
PM7_Global_Softness_ev	0.46274872744099954
PM7_Chemical_Potential_ev	-4.373
PM7_Electronigativity_ev	4.373
PM7_Back_Donation_Energy_ev	-0.54025
PM7_Electrophilicity_ev	4.424601804720037
OPENEYE_Name	(2~{S})-2-[[(2~{S})-1-[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-azaniumyl-3-methyl-butanoyl]amino]-3-methyl-butanoyl]amino]-3-phenyl-propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1~{H}-indol-3-yl)propanoate
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)[NH3+]
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)[NH3+]
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/h36,38-40H
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)/p+1/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:m/E:m/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNNOOOOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s38;/rC:5.4357,2.4079,0;;4.7624,1.6685,0;6.4139,2.2003,0;0,1.0058,0;.868,-.4978,0;5.0705,.7117,0;6.722,1.2435,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;6.0519,.4943,0;2.6938,-.3125,0;1.736,1.0058,0;5.0059,-2.5748,0;6.9714,-2.3613,0;8.3581,-1.774,0;10.5941,-2.6299,0;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;9.9554,-.2091,0;11.2137,-.8545,0;10.2552,-4.8401,0;8.9969,-4.1948,0;6.3584,-.4576,0;3.0028,-1.2636,0;6.6649,-1.4094,0;9.31,-1.4675,0;10.9006,-3.5818,0;3.3117,-2.2146,0;10.2619,-1.161,0;9.9487,-3.8883,0;2.6938,1.3169,0;5.797,-3.6587,0;11.8525,-3.2752,0;4.2628,-1.9057,0;7.6168,-1.1029,0;9.6165,-2.4194,0;5.957,-2.2659,0;7.949,-2.5718,0;8.1476,-2.7516,0;11.2652,-1.8885,0;2.1527,-3.5018,0;1.6176,-1.8544,0;5.2824,2.8839,0;-.4327,-.2506,0;4.2738,1.7745,0;6.7489,2.5715,0;-.4337,1.2545,0;.8677,-.9978,0;4.7339,.342,0;7.2111,1.1397,0;.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;9.4794,-.3624,0;10.4313,-.0559,0;9.8021,.2668,0;11.0605,-.3786,0;11.367,-1.3304,0;11.6897,-.7013,0;10.7312,-4.6869,0;9.7793,-4.9934,0;10.4085,-5.3161,0;9.1501,-4.6707,0;8.8436,-3.7188,0;8.5209,-4.348,0;5.8824,-.6108,0;6.8343,-.3043,0;2.5272,-1.4181,0;3.4783,-1.1091,0;6.1889,-1.5627,0;9.1567,-.9916,0;11.0538,-4.0577,0;3.4662,-2.6902,0;10.4151,-1.637,0;9.7955,-3.4123,0;2.8483,1.7924,0;12.0057,-3.7512,0;11.6992,-2.7993,0;4.3668,-1.4166,0;7.722,-.6141,0;9.281,-2.7901,0;12.3284,-3.122,0;
Duplicates	CHEMBL5193958_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193958_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193958_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193958_p7.sdf