CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199907_p0 (2542899)

Formula C₃₁H₄₁N₅O₈

MW 611.69

InChIKey ZILOINZZGFDOLE-QUYMGOILNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 85

Number_Heavy_Atoms 44

Number_Rings 3

Number_Bonds 87

Rotat_Bonds 23

Unbranched_Chain 3

Chiral_Centers 5

ONatoms 13

HB_Donor 9

HB_Acceptor 8

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP -2.46

logP 2.7531

PSA 227.1

MR 162.905

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -326.33266

PM7_Total_Energy_ev -7656.10268

PM7_Electronic_Energy_ev -87273.90014

PM7_Dipole_Debye 3.40225

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.549

PM7_LUMO_Energy_ev -0.197

PM7_COSMO_Area_square_ang 513.61

PM7_COSMO_Volue_cubic_ang 771.23

PM7_Electron_Affinity_ev 0.197

PM7_Ionization_Energy_ev 8.549

PM7_Energy_Gap_ev 8.352

PM7_Global_Hardness_ev 4.176

PM7_Global_Softness_ev 0.23946360153256704

PM7_Chemical_Potential_ev -4.373

PM7_Electronigativity_ev 4.373

PM7_Back_Donation_Energy_ev -1.044

PM7_Electrophilicity_ev 2.2896466714559387

OPENEYE_Name (2~{S})-2-[[(3~{R},4~{S})-3-amino-5-[[(1~{S})-1-[[(1~{S})-1-carboxy-2-(1~{H}-indol-3-yl)ethyl]carbamoyl]-3-methyl-butyl]amino]-4-hydroxy-5-oxo-pentyl]amino]-3-(4-hydroxyphenyl)propanoic acid

SMILES c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)NC(=O)C(CC(C)C)NC(=O)C(C(CCNC(C(=O)O)Cc3ccc(cc3)O)N)O

Canonical_SMILES Oc1ccc(cc1)C[C@@H](C(=O)O)NCC[C@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)CC(C)C)O)N

InChI 1/C31H41N5O8/c1-17(2)13-24(28(39)36-26(31(43)44)15-19-16-34-23-6-4-3-5-21(19)23)35-29(40)27(38)22(32)11-12-33-25(30(41)42)14-18-7-9-20(37)10-8-18/h3-10,16-17,22,24-27,33-34,37-38H,11-15,32H2,1-2H3,(H,35,40)(H,36,39)(H,41,42)(H,43,44)/f/h35-36,41,43H

InChI_3D 1S/C31H41N5O8/c1-17(2)13-24(28(39)36-26(31(43)44)15-19-16-34-23-6-4-3-5-21(19)23)35-29(40)27(38)22(32)11-12-33-25(30(41)42)14-18-7-9-20(37)10-8-18/h3-10,16-17,22,24-27,33-34,37-38H,11-15,32H2,1-2H3,(H,35,40)(H,36,39)(H,41,42)(H,43,44)/t22-,24+,25+,26+,27+/m1/s1

AuxInfo 1/1/N:19,20,1,2,3,6,4,5,7,8,23,25,24,21,22,9,30,11,12,14,10,31,13,26,28,29,27,15,16,17,18,33,36,32,34,35,41,44,37,38,39,42,40,43/E:(1,2)(7,8)(9,10)(41,42)(43,44)/F:19,20,1,2,3,6,4,5,7,8,23,25,24,21,22,9,30,11,12,14,10,31,13,26,28,29,27,15,16,17,18,33,36,32,34,35,41,44,37,38,42,39,43,40/E:(1,2)(7,8)(9,10)/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;d3;s4d5;d9s10;d6s10;s7d8;;;;;;;s11;s12;;;s23;s15s24;s16;s17s21;s18s22;s19s20s24;s23s27;s9s13;s31;s16s26;s15s29;s25s28;d15;d16;d17;d18;s14;s17;s18;s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s30;s31;s32;s33;s33;s34;s35;s36;s41;s42;s43;s44;/rC:;0,1.0058,0;.868,-.4978,0;10.1264,2.9069,0;8.4763,2.3709,0;.868,1.5138,0;9.8158,3.8629,0;8.1657,3.3269,0;3.2858,.5023,0;1.736,-.0012,0;9.4551,2.1657,0;2.6938,-.3125,0;1.736,1.0058,0;8.8339,4.0778,0;4.5988,-3.3737,0;6.9622,-2.9908,0;11.0241,.5726,0;2.3607,-2.5236,0;5.8632,-.4752,0;7.2755,-.4012,0;9.764,1.2147,0;3.0028,-1.2636,0;9.0436,-2.1737,0;5.9372,-1.8875,0;9.7128,-1.4306,0;5.268,-2.6306,0;7.7053,-3.6599,0;10.073,.2636,0;3.3117,-2.2146,0;6.6063,-1.1443,0;8.3745,-2.9168,0;2.6938,1.3169,0;9.1176,-3.586,0;6.0111,-3.2997,0;3.6207,-3.1657,0;10.382,-.6875,0;4.9078,-4.3247,0;7.1702,-2.0126,0;11.232,1.5507,0;1.6176,-1.8544,0;8.5249,5.0288,0;11.7672,-.0966,0;2.1527,-3.5018,0;7.0361,-4.403,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;10.6153,2.8022,0;8.1423,1.9988,0;.868,2.0138,0;10.1515,4.2335,0;7.6763,3.4294,0;3.7858,.5023,0;6.1978,-.1036,0;5.5287,-.8467,0;5.4917,-.1406,0;7.6471,-.7358,0;6.904,-.0666,0;7.6101,-.0297,0;9.2885,1.0602,0;10.2396,1.3692,0;2.5272,-1.4181,0;3.4783,-1.1091,0;9.4152,-2.5083,0;8.6721,-1.8391,0;6.3087,-2.222,0;5.5656,-1.5529,0;9.3413,-1.096,0;10.0844,-1.7652,0;4.8965,-2.296,0;8.0769,-3.9945,0;9.5975,.1091,0;3.7873,-2.0602,0;6.9779,-1.4789,0;8.0029,-2.5822,0;2.8483,1.7924,0;9.0136,-4.075,0;9.5931,-3.4315,0;5.9071,-3.7888,0;3.2861,-3.5373,0;10.871,-.7915,0;8.8595,5.4004,0;12.2427,.0579,0;1.6772,-3.6562,0;7.1906,-4.8786,0;

Duplicates CHEMBL5199907_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199907_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199907_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199907_p0.sdf

Formula	C₃₁H₄₁N₅O₈
MW	611.69
InChIKey	ZILOINZZGFDOLE-QUYMGOILNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	85
Number_Heavy_Atoms	44
Number_Rings	3
Number_Bonds	87
Rotat_Bonds	23
Unbranched_Chain	3
Chiral_Centers	5
ONatoms	13
HB_Donor	9
HB_Acceptor	8
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	-2.46
logP	2.7531
PSA	227.1
MR	162.905
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-326.33266
PM7_Total_Energy_ev	-7656.10268
PM7_Electronic_Energy_ev	-87273.90014
PM7_Dipole_Debye	3.40225
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.549
PM7_LUMO_Energy_ev	-0.197
PM7_COSMO_Area_square_ang	513.61
PM7_COSMO_Volue_cubic_ang	771.23
PM7_Electron_Affinity_ev	0.197
PM7_Ionization_Energy_ev	8.549
PM7_Energy_Gap_ev	8.352
PM7_Global_Hardness_ev	4.176
PM7_Global_Softness_ev	0.23946360153256704
PM7_Chemical_Potential_ev	-4.373
PM7_Electronigativity_ev	4.373
PM7_Back_Donation_Energy_ev	-1.044
PM7_Electrophilicity_ev	2.2896466714559387
OPENEYE_Name	(2~{S})-2-[[(3~{R},4~{S})-3-amino-5-[[(1~{S})-1-[[(1~{S})-1-carboxy-2-(1~{H}-indol-3-yl)ethyl]carbamoyl]-3-methyl-butyl]amino]-4-hydroxy-5-oxo-pentyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILES	c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)NC(=O)C(CC(C)C)NC(=O)C(C(CCNC(C(=O)O)Cc3ccc(cc3)O)N)O
Canonical_SMILES	Oc1ccc(cc1)C[C@@H](C(=O)O)NCC[C@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)CC(C)C)O)N
InChI	1/C31H41N5O8/c1-17(2)13-24(28(39)36-26(31(43)44)15-19-16-34-23-6-4-3-5-21(19)23)35-29(40)27(38)22(32)11-12-33-25(30(41)42)14-18-7-9-20(37)10-8-18/h3-10,16-17,22,24-27,33-34,37-38H,11-15,32H2,1-2H3,(H,35,40)(H,36,39)(H,41,42)(H,43,44)/f/h35-36,41,43H
InChI_3D	1S/C31H41N5O8/c1-17(2)13-24(28(39)36-26(31(43)44)15-19-16-34-23-6-4-3-5-21(19)23)35-29(40)27(38)22(32)11-12-33-25(30(41)42)14-18-7-9-20(37)10-8-18/h3-10,16-17,22,24-27,33-34,37-38H,11-15,32H2,1-2H3,(H,35,40)(H,36,39)(H,41,42)(H,43,44)/t22-,24+,25+,26+,27+/m1/s1
AuxInfo	1/1/N:19,20,1,2,3,6,4,5,7,8,23,25,24,21,22,9,30,11,12,14,10,31,13,26,28,29,27,15,16,17,18,33,36,32,34,35,41,44,37,38,39,42,40,43/E:(1,2)(7,8)(9,10)(41,42)(43,44)/F:19,20,1,2,3,6,4,5,7,8,23,25,24,21,22,9,30,11,12,14,10,31,13,26,28,29,27,15,16,17,18,33,36,32,34,35,41,44,37,38,42,39,43,40/E:(1,2)(7,8)(9,10)/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;d3;s4d5;d9s10;d6s10;s7d8;;;;;;;s11;s12;;;s23;s15s24;s16;s17s21;s18s22;s19s20s24;s23s27;s9s13;s31;s16s26;s15s29;s25s28;d15;d16;d17;d18;s14;s17;s18;s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s30;s31;s32;s33;s33;s34;s35;s36;s41;s42;s43;s44;/rC:;0,1.0058,0;.868,-.4978,0;10.1264,2.9069,0;8.4763,2.3709,0;.868,1.5138,0;9.8158,3.8629,0;8.1657,3.3269,0;3.2858,.5023,0;1.736,-.0012,0;9.4551,2.1657,0;2.6938,-.3125,0;1.736,1.0058,0;8.8339,4.0778,0;4.5988,-3.3737,0;6.9622,-2.9908,0;11.0241,.5726,0;2.3607,-2.5236,0;5.8632,-.4752,0;7.2755,-.4012,0;9.764,1.2147,0;3.0028,-1.2636,0;9.0436,-2.1737,0;5.9372,-1.8875,0;9.7128,-1.4306,0;5.268,-2.6306,0;7.7053,-3.6599,0;10.073,.2636,0;3.3117,-2.2146,0;6.6063,-1.1443,0;8.3745,-2.9168,0;2.6938,1.3169,0;9.1176,-3.586,0;6.0111,-3.2997,0;3.6207,-3.1657,0;10.382,-.6875,0;4.9078,-4.3247,0;7.1702,-2.0126,0;11.232,1.5507,0;1.6176,-1.8544,0;8.5249,5.0288,0;11.7672,-.0966,0;2.1527,-3.5018,0;7.0361,-4.403,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;10.6153,2.8022,0;8.1423,1.9988,0;.868,2.0138,0;10.1515,4.2335,0;7.6763,3.4294,0;3.7858,.5023,0;6.1978,-.1036,0;5.5287,-.8467,0;5.4917,-.1406,0;7.6471,-.7358,0;6.904,-.0666,0;7.6101,-.0297,0;9.2885,1.0602,0;10.2396,1.3692,0;2.5272,-1.4181,0;3.4783,-1.1091,0;9.4152,-2.5083,0;8.6721,-1.8391,0;6.3087,-2.222,0;5.5656,-1.5529,0;9.3413,-1.096,0;10.0844,-1.7652,0;4.8965,-2.296,0;8.0769,-3.9945,0;9.5975,.1091,0;3.7873,-2.0602,0;6.9779,-1.4789,0;8.0029,-2.5822,0;2.8483,1.7924,0;9.0136,-4.075,0;9.5931,-3.4315,0;5.9071,-3.7888,0;3.2861,-3.5373,0;10.871,-.7915,0;8.8595,5.4004,0;12.2427,.0579,0;1.6772,-3.6562,0;7.1906,-4.8786,0;
Duplicates	CHEMBL5199907_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199907_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199907_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199907_p0.sdf