CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199877_p7 (2542872)

Formula C₃₅H₄₉N₆O₆

MW 649.81

InChIKey DUVYXNLKUDAJRP-YFBFDJMGNA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 97

Number_Heavy_Atoms 47

Number_Rings 4

Number_Bonds 100

Rotat_Bonds 20

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 12

HB_Donor 7

HB_Acceptor 6

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 0.32

logP 0.8909

PSA 196.08

MR 185.75

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.03068

PM7_Total_Energy_ev -7844.54479

PM7_Electronic_Energy_ev -97881.9804

PM7_Dipole_Debye 12.75961

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.158

PM7_LUMO_Energy_ev -3.023

PM7_COSMO_Area_square_ang 573.98

PM7_COSMO_Volue_cubic_ang 801.09

PM7_Electron_Affinity_ev 3.023

PM7_Ionization_Energy_ev 10.158

PM7_Energy_Gap_ev 7.135

PM7_Global_Hardness_ev 3.5675

PM7_Global_Softness_ev 0.2803083391730904

PM7_Chemical_Potential_ev -6.5905

PM7_Electronigativity_ev 6.5905

PM7_Back_Donation_Energy_ev -0.891875

PM7_Electrophilicity_ev 6.0875529432375615

OPENEYE_Name (2~{S})-2-[[(2~{S})-1-[(2~{S})-2-[[(1~{S},2~{S})-2-[[(2~{S})-2-azaniumyl-3-methyl-butanoyl]amino]-1-hydroxy-3-methyl-butyl]ammonio]-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)[NH2+]C(C(C(C)C)NC(=O)C(C(C)C)[NH3+])O

Canonical_SMILES OC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]([NH2+][C@H]([C@H](C(C)C)NC(=O)[C@H](C(C)C)[NH3+])O)Cc1ccccc1

InChI 1/C35H48N6O6/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/h5-9,11-14,19-21,26-30,33,37-38,44H,10,15-18,36H2,1-4H3,(H,39,42)(H,40,43)(H,46,47)/p+1/fC35H49N6O6/h36,38-40H/q+1

InChI_3D 1S/C35H48N6O6/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/h5-9,11-14,19-21,26-30,33,37-38,44H,10,15-18,36H2,1-4H3,(H,39,42)(H,40,43)(H,46,47)/p+2/t26-,27-,28-,29-,30-,33-/m0/s1

AuxInfo 1/1/N:23,24,25,26,1,3,4,2,5,19,7,8,6,9,20,21,27,28,10,32,33,12,13,11,14,29,31,22,30,34,15,17,35,16,18,38,36,41,39,40,37,42,44,47,43,45,46/E:(1,2)(3,4)(6,7)(11,12)(46,47)/F:m/E:m/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNN+OOOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;d6;d7s8;d10s11;d9s11;;;;;;s19;s19;s15s20;;;;;s12;s13;s16s27;s17;s18s28;s23s24s30;s25s26;s33;s34;s10s14;s16s21s22;s30;s15s31;s17s34;s29s35;d15;d16;d17;d18;s18;s35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s30;s31;s32;s33;s34;s35;s36;s38;s38;s39;s40;s41;s47;s38;s41;/rC:4.7941,-6.9264,0;;5.7722,-7.1346,0;4.4799,-5.977,0;0,1.0058,0;.868,-.4978,0;6.4429,-6.3859,0;5.1506,-5.2283,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;6.1355,-5.4289,0;2.6938,-.3125,0;1.736,1.0058,0;5.2409,-2.1136,0;6.7252,-3.272,0;9.3487,-7.6361,0;4.9049,-.6456,0;7.8938,-.1537,0;6.914,.0535,0;7.9967,-1.1484,0;6.412,-.8132,0;8.7591,-9.793,0;10.1712,-9.7154,0;11.1166,-5.8633,0;11.1942,-7.2754,0;6.8028,-4.6841,0;3.0028,-1.2636,0;7.47,-3.9392,0;8.6815,-8.3809,0;3.9538,-.9546,0;9.4263,-9.0481,0;10.4494,-6.6082,0;9.7045,-5.941,0;8.9597,-5.2737,0;2.6938,1.3169,0;7.0847,-1.5593,0;7.9367,-7.7137,0;4.2628,-1.9057,0;9.0373,-6.6858,0;8.2149,-4.6065,0;5.5499,-3.0647,0;5.7749,-3.5834,0;10.3274,-7.8415,0;5.648,-1.3148,0;5.1129,.3325,0;9.6269,-4.5289,0;4.4605,-7.2988,0;-.4327,-.2506,0;5.9273,-7.61,0;3.9904,-5.875,0;-.4337,1.2545,0;.8677,-.9978,0;6.932,-6.4901,0;4.9935,-4.7536,0;.868,2.0138,0;3.7858,.5023,0;7.946,.3435,0;8.3938,-.1541,0;6.4573,.2571,0;7.0684,.5291,0;8.4858,-1.0442,0;8.1524,-1.6235,0;6.0077,-.519,0;8.3867,-9.4594,0;9.1315,-10.1266,0;8.4255,-10.1654,0;9.8376,-10.0878,0;10.5048,-9.343,0;10.5436,-10.049,0;10.7442,-5.5297,0;11.4891,-6.197,0;11.4502,-5.4909,0;11.5279,-6.903,0;10.8606,-7.6479,0;11.5667,-7.609,0;7.1752,-5.0177,0;6.4304,-4.3505,0;2.5272,-1.4181,0;3.1573,-1.7391,0;7.8036,-3.5668,0;8.3479,-8.7533,0;3.7994,-.4791,0;9.76,-8.6757,0;10.1158,-6.9806,0;10.0382,-5.5685,0;8.6261,-5.6461,0;2.8483,1.7924,0;8.2703,-7.3412,0;7.603,-8.0861,0;3.9282,-2.2772,0;8.548,-6.5831,0;8.5485,-4.2341,0;10.1163,-4.6316,0;7.5642,-7.3801,0;7.8812,-4.9789,0;

Duplicates CHEMBL5199877_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199877_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199877_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199877_p7.sdf

Formula	C₃₅H₄₉N₆O₆
MW	649.81
InChIKey	DUVYXNLKUDAJRP-YFBFDJMGNA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	97
Number_Heavy_Atoms	47
Number_Rings	4
Number_Bonds	100
Rotat_Bonds	20
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	12
HB_Donor	7
HB_Acceptor	6
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	0.32
logP	0.8909
PSA	196.08
MR	185.75
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.03068
PM7_Total_Energy_ev	-7844.54479
PM7_Electronic_Energy_ev	-97881.9804
PM7_Dipole_Debye	12.75961
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.158
PM7_LUMO_Energy_ev	-3.023
PM7_COSMO_Area_square_ang	573.98
PM7_COSMO_Volue_cubic_ang	801.09
PM7_Electron_Affinity_ev	3.023
PM7_Ionization_Energy_ev	10.158
PM7_Energy_Gap_ev	7.135
PM7_Global_Hardness_ev	3.5675
PM7_Global_Softness_ev	0.2803083391730904
PM7_Chemical_Potential_ev	-6.5905
PM7_Electronigativity_ev	6.5905
PM7_Back_Donation_Energy_ev	-0.891875
PM7_Electrophilicity_ev	6.0875529432375615
OPENEYE_Name	(2~{S})-2-[[(2~{S})-1-[(2~{S})-2-[[(1~{S},2~{S})-2-[[(2~{S})-2-azaniumyl-3-methyl-butanoyl]amino]-1-hydroxy-3-methyl-butyl]ammonio]-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)[NH2+]C(C(C(C)C)NC(=O)C(C(C)C)[NH3+])O
Canonical_SMILES	OC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]([NH2+][C@H]([C@H](C(C)C)NC(=O)[C@H](C(C)C)[NH3+])O)Cc1ccccc1
InChI	1/C35H48N6O6/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/h5-9,11-14,19-21,26-30,33,37-38,44H,10,15-18,36H2,1-4H3,(H,39,42)(H,40,43)(H,46,47)/p+1/fC35H49N6O6/h36,38-40H/q+1
InChI_3D	1S/C35H48N6O6/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/h5-9,11-14,19-21,26-30,33,37-38,44H,10,15-18,36H2,1-4H3,(H,39,42)(H,40,43)(H,46,47)/p+2/t26-,27-,28-,29-,30-,33-/m0/s1
AuxInfo	1/1/N:23,24,25,26,1,3,4,2,5,19,7,8,6,9,20,21,27,28,10,32,33,12,13,11,14,29,31,22,30,34,15,17,35,16,18,38,36,41,39,40,37,42,44,47,43,45,46/E:(1,2)(3,4)(6,7)(11,12)(46,47)/F:m/E:m/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNN+OOOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;d6;d7s8;d10s11;d9s11;;;;;;s19;s19;s15s20;;;;;s12;s13;s16s27;s17;s18s28;s23s24s30;s25s26;s33;s34;s10s14;s16s21s22;s30;s15s31;s17s34;s29s35;d15;d16;d17;d18;s18;s35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s30;s31;s32;s33;s34;s35;s36;s38;s38;s39;s40;s41;s47;s38;s41;/rC:4.7941,-6.9264,0;;5.7722,-7.1346,0;4.4799,-5.977,0;0,1.0058,0;.868,-.4978,0;6.4429,-6.3859,0;5.1506,-5.2283,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;6.1355,-5.4289,0;2.6938,-.3125,0;1.736,1.0058,0;5.2409,-2.1136,0;6.7252,-3.272,0;9.3487,-7.6361,0;4.9049,-.6456,0;7.8938,-.1537,0;6.914,.0535,0;7.9967,-1.1484,0;6.412,-.8132,0;8.7591,-9.793,0;10.1712,-9.7154,0;11.1166,-5.8633,0;11.1942,-7.2754,0;6.8028,-4.6841,0;3.0028,-1.2636,0;7.47,-3.9392,0;8.6815,-8.3809,0;3.9538,-.9546,0;9.4263,-9.0481,0;10.4494,-6.6082,0;9.7045,-5.941,0;8.9597,-5.2737,0;2.6938,1.3169,0;7.0847,-1.5593,0;7.9367,-7.7137,0;4.2628,-1.9057,0;9.0373,-6.6858,0;8.2149,-4.6065,0;5.5499,-3.0647,0;5.7749,-3.5834,0;10.3274,-7.8415,0;5.648,-1.3148,0;5.1129,.3325,0;9.6269,-4.5289,0;4.4605,-7.2988,0;-.4327,-.2506,0;5.9273,-7.61,0;3.9904,-5.875,0;-.4337,1.2545,0;.8677,-.9978,0;6.932,-6.4901,0;4.9935,-4.7536,0;.868,2.0138,0;3.7858,.5023,0;7.946,.3435,0;8.3938,-.1541,0;6.4573,.2571,0;7.0684,.5291,0;8.4858,-1.0442,0;8.1524,-1.6235,0;6.0077,-.519,0;8.3867,-9.4594,0;9.1315,-10.1266,0;8.4255,-10.1654,0;9.8376,-10.0878,0;10.5048,-9.343,0;10.5436,-10.049,0;10.7442,-5.5297,0;11.4891,-6.197,0;11.4502,-5.4909,0;11.5279,-6.903,0;10.8606,-7.6479,0;11.5667,-7.609,0;7.1752,-5.0177,0;6.4304,-4.3505,0;2.5272,-1.4181,0;3.1573,-1.7391,0;7.8036,-3.5668,0;8.3479,-8.7533,0;3.7994,-.4791,0;9.76,-8.6757,0;10.1158,-6.9806,0;10.0382,-5.5685,0;8.6261,-5.6461,0;2.8483,1.7924,0;8.2703,-7.3412,0;7.603,-8.0861,0;3.9282,-2.2772,0;8.548,-6.5831,0;8.5485,-4.2341,0;10.1163,-4.6316,0;7.5642,-7.3801,0;7.8812,-4.9789,0;
Duplicates	CHEMBL5199877_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199877_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199877_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199877_p7.sdf