CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109554_p0 (10271)

Formula C₃₀H₄₁N₅O₇

MW 583.68

InChIKey CFAAVEWLIQGTCN-USCZXINONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 83

Number_Heavy_Atoms 42

Number_Rings 2

Number_Bonds 84

Rotat_Bonds 21

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 12

HB_Donor 7

HB_Acceptor 7

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 0.18

logP 2.7181

PSA 199.95

MR 156.441

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -311.04773

PM7_Total_Energy_ev -7239.05108

PM7_Electronic_Energy_ev -80200.28579

PM7_Dipole_Debye 4.97453

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.248

PM7_LUMO_Energy_ev -0.183

PM7_COSMO_Area_square_ang 531.88

PM7_COSMO_Volue_cubic_ang 739.33

PM7_Electron_Affinity_ev 0.183

PM7_Ionization_Energy_ev 9.248

PM7_Energy_Gap_ev 9.065

PM7_Global_Hardness_ev 4.5325

PM7_Global_Softness_ev 0.2206287920573635

PM7_Chemical_Potential_ev -4.7155

PM7_Electronigativity_ev 4.7155

PM7_Back_Donation_Energy_ev -1.133125

PM7_Electrophilicity_ev 2.4529443188086044

OPENEYE_Name (2~{S})-2-[[(2~{R})-2-[[2-[[2-[[(2~{S})-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(2,6-dimethylphenyl)propanoyl]amino]-4-methyl-pentanoic acid

SMILES c1cc(c(c(c1)C)CC(C(=O)NC(C(=O)O)CC(C)C)NC(=O)CNC(=O)CNC(=O)C(Cc2ccc(cc2)O)N)C

Canonical_SMILES CC(C[C@@H](C(=O)O)NC(=O)[C@@H](Cc1c(C)cccc1C)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(cc1)O)N)C

InChI 1/C30H41N5O7/c1-17(2)12-25(30(41)42)35-29(40)24(14-22-18(3)6-5-7-19(22)4)34-27(38)16-32-26(37)15-33-28(39)23(31)13-20-8-10-21(36)11-9-20/h5-11,17,23-25,36H,12-16,31H2,1-4H3,(H,32,37)(H,33,39)(H,34,38)(H,35,40)(H,41,42)/f/h32-35,41H

InChI_3D 1S/C30H41N5O7/c1-17(2)12-25(30(41)42)35-29(40)24(14-22-18(3)6-5-7-19(22)4)34-27(38)16-32-26(37)15-33-28(39)23(31)13-20-8-10-21(36)11-9-20/h5-11,17,23-25,36H,12-16,31H2,1-4H3,(H,32,37)(H,33,39)(H,34,38)(H,35,40)(H,41,42)/t23-,24+,25-/m0/s1

AuxInfo 1/1/N:20,21,18,19,1,2,3,4,5,6,7,26,22,23,24,25,30,9,10,8,12,11,27,28,29,13,14,15,16,17,31,32,33,34,35,41,36,37,38,39,40,42/E:(1,2)(3,4)(6,7)(8,9)(10,11)(18,19)(41,42)/F:20,21,18,19,1,2,3,4,5,6,7,26,22,23,24,25,30,9,10,8,12,11,27,28,29,13,14,15,16,17,31,32,33,34,35,41,36,37,38,39,42,40/E:(1,2)(3,4)(6,7)(8,9)(10,11)(18,19)/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s4d5;s2;d3;d9s10;s6d7;;;;;;s9;s10;;;s8;s11;s13;s14;;s15s22;s16s23;s17s26;s20s21s26;s27;s13s25;s15s24;s14s28;s16s29;d13;d14;d15;d16;d17;s12;s17;s1;s2;s3;s4;s5;s6;s7;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s31;s31;s32;s33;s34;s35;s41;s42;/rC:;-.8675,.4975,0;.8675,.4975,0;-3.4656,14.7579,0;-1.7306,14.7579,0;-3.4656,15.7631,0;-1.7306,15.7631,0;-2.5981,14.2604,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.5981,16.2708,0;-1.7321,8.7604,0;-.866,6.2604,0;-2.5981,11.2604,0;1,4.7604,0;3.5,5.6264,0;-1.735,2.0001,0;2.3856,2.3732,0;1.5,7.6264,0;2.5,8.6264,0;-2.5981,13.2604,0;0,3.7604,0;-1.7321,9.7604,0;-.866,7.2604,0;2.5,6.6264,0;-2.5981,12.2604,0;0,4.7604,0;2.5,5.6264,0;2.5,7.6264,0;-3.5981,12.2604,0;-.866,8.2604,0;-1.7321,10.7604,0;0,5.7604,0;1.5,5.6264,0;-2.5981,8.2604,0;-1.7321,5.7604,0;-3.4641,10.7604,0;1.5,3.8944,0;4,4.7604,0;-2.5981,17.2708,0;4,6.4925,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.8982,14.5073,0;-1.2979,14.5073,0;-3.8993,16.0118,0;-1.2968,16.0118,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;1.5,7.1264,0;1.5,8.1264,0;1,7.6264,0;2,8.6264,0;3,8.6264,0;2.5,9.1264,0;-2.0981,13.2604,0;-3.0981,13.2604,0;.5,3.7604,0;-.5,3.7604,0;-2.2321,9.7604,0;-1.2321,9.7604,0;-1.366,7.2604,0;-.366,7.2604,0;2,6.6264,0;3,6.6264,0;-2.0981,12.2604,0;-.5,4.7604,0;2.5,5.1264,0;3,7.6264,0;-3.8481,11.8274,0;-3.8481,12.6934,0;-.433,8.5104,0;-1.299,11.0104,0;.433,6.0104,0;1.25,6.0594,0;-3.0311,17.5208,0;4.5,6.4925,0;

Duplicates CHEMBL109554_p0;CHEMBL112708_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109554_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109554_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109554_p0.sdf

Formula	C₃₀H₄₁N₅O₇
MW	583.68
InChIKey	CFAAVEWLIQGTCN-USCZXINONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	83
Number_Heavy_Atoms	42
Number_Rings	2
Number_Bonds	84
Rotat_Bonds	21
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	12
HB_Donor	7
HB_Acceptor	7
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	0.18
logP	2.7181
PSA	199.95
MR	156.441
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-311.04773
PM7_Total_Energy_ev	-7239.05108
PM7_Electronic_Energy_ev	-80200.28579
PM7_Dipole_Debye	4.97453
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.248
PM7_LUMO_Energy_ev	-0.183
PM7_COSMO_Area_square_ang	531.88
PM7_COSMO_Volue_cubic_ang	739.33
PM7_Electron_Affinity_ev	0.183
PM7_Ionization_Energy_ev	9.248
PM7_Energy_Gap_ev	9.065
PM7_Global_Hardness_ev	4.5325
PM7_Global_Softness_ev	0.2206287920573635
PM7_Chemical_Potential_ev	-4.7155
PM7_Electronigativity_ev	4.7155
PM7_Back_Donation_Energy_ev	-1.133125
PM7_Electrophilicity_ev	2.4529443188086044
OPENEYE_Name	(2~{S})-2-[[(2~{R})-2-[[2-[[2-[[(2~{S})-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(2,6-dimethylphenyl)propanoyl]amino]-4-methyl-pentanoic acid
SMILES	c1cc(c(c(c1)C)CC(C(=O)NC(C(=O)O)CC(C)C)NC(=O)CNC(=O)CNC(=O)C(Cc2ccc(cc2)O)N)C
Canonical_SMILES	CC(C[C@@H](C(=O)O)NC(=O)[C@@H](Cc1c(C)cccc1C)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(cc1)O)N)C
InChI	1/C30H41N5O7/c1-17(2)12-25(30(41)42)35-29(40)24(14-22-18(3)6-5-7-19(22)4)34-27(38)16-32-26(37)15-33-28(39)23(31)13-20-8-10-21(36)11-9-20/h5-11,17,23-25,36H,12-16,31H2,1-4H3,(H,32,37)(H,33,39)(H,34,38)(H,35,40)(H,41,42)/f/h32-35,41H
InChI_3D	1S/C30H41N5O7/c1-17(2)12-25(30(41)42)35-29(40)24(14-22-18(3)6-5-7-19(22)4)34-27(38)16-32-26(37)15-33-28(39)23(31)13-20-8-10-21(36)11-9-20/h5-11,17,23-25,36H,12-16,31H2,1-4H3,(H,32,37)(H,33,39)(H,34,38)(H,35,40)(H,41,42)/t23-,24+,25-/m0/s1
AuxInfo	1/1/N:20,21,18,19,1,2,3,4,5,6,7,26,22,23,24,25,30,9,10,8,12,11,27,28,29,13,14,15,16,17,31,32,33,34,35,41,36,37,38,39,40,42/E:(1,2)(3,4)(6,7)(8,9)(10,11)(18,19)(41,42)/F:20,21,18,19,1,2,3,4,5,6,7,26,22,23,24,25,30,9,10,8,12,11,27,28,29,13,14,15,16,17,31,32,33,34,35,41,36,37,38,39,42,40/E:(1,2)(3,4)(6,7)(8,9)(10,11)(18,19)/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s4d5;s2;d3;d9s10;s6d7;;;;;;s9;s10;;;s8;s11;s13;s14;;s15s22;s16s23;s17s26;s20s21s26;s27;s13s25;s15s24;s14s28;s16s29;d13;d14;d15;d16;d17;s12;s17;s1;s2;s3;s4;s5;s6;s7;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s31;s31;s32;s33;s34;s35;s41;s42;/rC:;-.8675,.4975,0;.8675,.4975,0;-3.4656,14.7579,0;-1.7306,14.7579,0;-3.4656,15.7631,0;-1.7306,15.7631,0;-2.5981,14.2604,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.5981,16.2708,0;-1.7321,8.7604,0;-.866,6.2604,0;-2.5981,11.2604,0;1,4.7604,0;3.5,5.6264,0;-1.735,2.0001,0;2.3856,2.3732,0;1.5,7.6264,0;2.5,8.6264,0;-2.5981,13.2604,0;0,3.7604,0;-1.7321,9.7604,0;-.866,7.2604,0;2.5,6.6264,0;-2.5981,12.2604,0;0,4.7604,0;2.5,5.6264,0;2.5,7.6264,0;-3.5981,12.2604,0;-.866,8.2604,0;-1.7321,10.7604,0;0,5.7604,0;1.5,5.6264,0;-2.5981,8.2604,0;-1.7321,5.7604,0;-3.4641,10.7604,0;1.5,3.8944,0;4,4.7604,0;-2.5981,17.2708,0;4,6.4925,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.8982,14.5073,0;-1.2979,14.5073,0;-3.8993,16.0118,0;-1.2968,16.0118,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;1.5,7.1264,0;1.5,8.1264,0;1,7.6264,0;2,8.6264,0;3,8.6264,0;2.5,9.1264,0;-2.0981,13.2604,0;-3.0981,13.2604,0;.5,3.7604,0;-.5,3.7604,0;-2.2321,9.7604,0;-1.2321,9.7604,0;-1.366,7.2604,0;-.366,7.2604,0;2,6.6264,0;3,6.6264,0;-2.0981,12.2604,0;-.5,4.7604,0;2.5,5.1264,0;3,7.6264,0;-3.8481,11.8274,0;-3.8481,12.6934,0;-.433,8.5104,0;-1.299,11.0104,0;.433,6.0104,0;1.25,6.0594,0;-3.0311,17.5208,0;4.5,6.4925,0;
Duplicates	CHEMBL109554_p0;CHEMBL112708_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109554_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109554_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109554_p0.sdf