CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100886_m2_s0 (928)

Formula C₂₉H₃₂N₅O₅

MW 530.6

InChIKey RLLVYLRVUWVLKT-HXCJEWCUNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 72

Number_Heavy_Atoms 39

Number_Rings 3

Number_Bonds 74

Rotat_Bonds 16

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 10

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 4.32

logP 5.4615

PSA 139.87

MR 149.099

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -193.96107

PM7_Total_Energy_ev -6404.19974

PM7_Electronic_Energy_ev -66546.52133

PM7_Dipole_Debye 8.34094

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.021

PM7_LUMO_Energy_ev 1.927

PM7_COSMO_Area_square_ang 478.25

PM7_COSMO_Volue_cubic_ang 642.58

PM7_Electron_Affinity_ev -1.927

PM7_Ionization_Energy_ev 6.021

PM7_Energy_Gap_ev 7.948

PM7_Global_Hardness_ev 3.974

PM7_Global_Softness_ev 0.25163563160543534

PM7_Chemical_Potential_ev -2.047

PM7_Electronigativity_ev 2.047

PM7_Back_Donation_Energy_ev -0.9935

PM7_Electrophilicity_ev 0.5272029441368897

OPENEYE_Name (2~{S})-2-[[benzyl-[[2-[4-(o-tolylcarbamoylamino)phenyl]acetyl]amino]carbamoyl]amino]-3-methyl-butanoate

SMILES c1ccc(cc1)CN(C(=O)NC(C(=O)[O-])C(C)C)NC(=O)Cc2ccc(cc2)NC(=O)Nc3ccccc3C

Canonical_SMILES O=C(NN(C(=O)N[C@H](C(=O)O)C(C)C)Cc1ccccc1)Cc1ccc(cc1)NC(=O)Nc1ccccc1C

InChI 1/C29H33N5O5/c1-19(2)26(27(36)37)32-29(39)34(18-22-10-5-4-6-11-22)33-25(35)17-21-13-15-23(16-14-21)30-28(38)31-24-12-8-7-9-20(24)3/h4-16,19,26H,17-18H2,1-3H3,(H,32,39)(H,33,35)(H,36,37)(H2,30,31,38)/p-1/fC29H32N5O5/h30-33H/q-1

InChI_3D 1S/C29H33N5O5/c1-19(2)26(27(36)37)32-29(39)34(18-22-10-5-4-6-11-22)33-25(35)17-21-13-15-23(16-14-21)30-28(38)31-24-12-8-7-9-20(24)3/h4-16,19,26H,17-18H2,1-3H3,(H,32,39)(H,33,35)(H,36,37)(H2,30,31,38)/t26-/m0/s1

AuxInfo 1/1/N:24,25,23,1,2,3,4,5,8,6,7,11,9,10,12,13,26,27,29,16,14,15,17,18,19,28,20,21,22,30,31,33,32,34,36,35,37,38,39/E:(1,2)(5,6)(10,11)(13,14)(15,16)(36,37)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNO-OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;;s5;d9;s10;s9d10;d6s7;d8;s12d13;d11s16;;;;;s16;;;s14s19;s15;s20;s24s25s28;s17s21;s18s21;s19;s22s28;s22s27s32;s20;d19;d20;d21;d22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s29;s30;s31;s32;s33;/rC:;-.8675,.4975,0;.8675,.4975,0;10.4103,5.0104,0;9.5457,4.5079,0;-.8675,1.5027,0;.8675,1.5027,0;10.4132,6.0104,0;3.4612,6.0104,0;4.3287,4.5079,0;8.6752,5.0105,0;4.3317,6.513,0;5.1992,5.0105,0;3.4641,5.0104,0;0,2.0104,0;9.5427,6.513,0;5.2052,6.0156,0;8.6693,6.0156,0;1.7321,4.0104,0;-3.0981,3.6444,0;6.9372,6.0156,0;-.866,4.5104,0;9.5456,7.513,0;-2.9641,5.8764,0;-1.5981,6.2425,0;2.5981,4.5104,0;0,3.0104,0;-2.5981,4.5104,0;-2.0981,5.3764,0;6.0712,6.5156,0;7.8032,6.5156,0;.866,4.5104,0;-1.7321,4.0104,0;0,4.0104,0;-4.0981,3.6444,0;1.7321,3.0104,0;-2.5981,2.7783,0;6.9372,5.0156,0;-.866,5.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;10.8433,4.7604,0;9.5464,4.0079,0;-1.3012,1.7514,0;1.3012,1.7514,0;10.8466,6.2598,0;3.0278,6.2598,0;4.328,4.0079,0;8.2429,4.7592,0;4.3303,7.013,0;5.6315,4.7592,0;9.0456,7.5145,0;10.0456,7.5115,0;9.5471,8.013,0;-3.2141,5.4434,0;-2.7141,6.3094,0;-3.3971,6.1264,0;-2.0311,6.4925,0;-1.1651,5.9925,0;-1.3481,6.6755,0;2.3481,4.9434,0;2.8481,4.0774,0;.5,3.0104,0;-.5,3.0104,0;-3.0311,4.7604,0;-1.6651,5.1264,0;6.0712,7.0156,0;7.8032,7.0156,0;.866,5.0104,0;-1.7321,3.5104,0;

Duplicates CHEMBL100886_m2_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100886_m2_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100886_m2_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100886_m2_s0.sdf

Formula	C₂₉H₃₂N₅O₅
MW	530.6
InChIKey	RLLVYLRVUWVLKT-HXCJEWCUNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	72
Number_Heavy_Atoms	39
Number_Rings	3
Number_Bonds	74
Rotat_Bonds	16
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	10
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	4.32
logP	5.4615
PSA	139.87
MR	149.099
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-193.96107
PM7_Total_Energy_ev	-6404.19974
PM7_Electronic_Energy_ev	-66546.52133
PM7_Dipole_Debye	8.34094
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.021
PM7_LUMO_Energy_ev	1.927
PM7_COSMO_Area_square_ang	478.25
PM7_COSMO_Volue_cubic_ang	642.58
PM7_Electron_Affinity_ev	-1.927
PM7_Ionization_Energy_ev	6.021
PM7_Energy_Gap_ev	7.948
PM7_Global_Hardness_ev	3.974
PM7_Global_Softness_ev	0.25163563160543534
PM7_Chemical_Potential_ev	-2.047
PM7_Electronigativity_ev	2.047
PM7_Back_Donation_Energy_ev	-0.9935
PM7_Electrophilicity_ev	0.5272029441368897
OPENEYE_Name	(2~{S})-2-[[benzyl-[[2-[4-(o-tolylcarbamoylamino)phenyl]acetyl]amino]carbamoyl]amino]-3-methyl-butanoate
SMILES	c1ccc(cc1)CN(C(=O)NC(C(=O)[O-])C(C)C)NC(=O)Cc2ccc(cc2)NC(=O)Nc3ccccc3C
Canonical_SMILES	O=C(NN(C(=O)N[C@H](C(=O)O)C(C)C)Cc1ccccc1)Cc1ccc(cc1)NC(=O)Nc1ccccc1C
InChI	1/C29H33N5O5/c1-19(2)26(27(36)37)32-29(39)34(18-22-10-5-4-6-11-22)33-25(35)17-21-13-15-23(16-14-21)30-28(38)31-24-12-8-7-9-20(24)3/h4-16,19,26H,17-18H2,1-3H3,(H,32,39)(H,33,35)(H,36,37)(H2,30,31,38)/p-1/fC29H32N5O5/h30-33H/q-1
InChI_3D	1S/C29H33N5O5/c1-19(2)26(27(36)37)32-29(39)34(18-22-10-5-4-6-11-22)33-25(35)17-21-13-15-23(16-14-21)30-28(38)31-24-12-8-7-9-20(24)3/h4-16,19,26H,17-18H2,1-3H3,(H,32,39)(H,33,35)(H,36,37)(H2,30,31,38)/t26-/m0/s1
AuxInfo	1/1/N:24,25,23,1,2,3,4,5,8,6,7,11,9,10,12,13,26,27,29,16,14,15,17,18,19,28,20,21,22,30,31,33,32,34,36,35,37,38,39/E:(1,2)(5,6)(10,11)(13,14)(15,16)(36,37)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNO-OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;;s5;d9;s10;s9d10;d6s7;d8;s12d13;d11s16;;;;;s16;;;s14s19;s15;s20;s24s25s28;s17s21;s18s21;s19;s22s28;s22s27s32;s20;d19;d20;d21;d22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s29;s30;s31;s32;s33;/rC:;-.8675,.4975,0;.8675,.4975,0;10.4103,5.0104,0;9.5457,4.5079,0;-.8675,1.5027,0;.8675,1.5027,0;10.4132,6.0104,0;3.4612,6.0104,0;4.3287,4.5079,0;8.6752,5.0105,0;4.3317,6.513,0;5.1992,5.0105,0;3.4641,5.0104,0;0,2.0104,0;9.5427,6.513,0;5.2052,6.0156,0;8.6693,6.0156,0;1.7321,4.0104,0;-3.0981,3.6444,0;6.9372,6.0156,0;-.866,4.5104,0;9.5456,7.513,0;-2.9641,5.8764,0;-1.5981,6.2425,0;2.5981,4.5104,0;0,3.0104,0;-2.5981,4.5104,0;-2.0981,5.3764,0;6.0712,6.5156,0;7.8032,6.5156,0;.866,4.5104,0;-1.7321,4.0104,0;0,4.0104,0;-4.0981,3.6444,0;1.7321,3.0104,0;-2.5981,2.7783,0;6.9372,5.0156,0;-.866,5.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;10.8433,4.7604,0;9.5464,4.0079,0;-1.3012,1.7514,0;1.3012,1.7514,0;10.8466,6.2598,0;3.0278,6.2598,0;4.328,4.0079,0;8.2429,4.7592,0;4.3303,7.013,0;5.6315,4.7592,0;9.0456,7.5145,0;10.0456,7.5115,0;9.5471,8.013,0;-3.2141,5.4434,0;-2.7141,6.3094,0;-3.3971,6.1264,0;-2.0311,6.4925,0;-1.1651,5.9925,0;-1.3481,6.6755,0;2.3481,4.9434,0;2.8481,4.0774,0;.5,3.0104,0;-.5,3.0104,0;-3.0311,4.7604,0;-1.6651,5.1264,0;6.0712,7.0156,0;7.8032,7.0156,0;.866,5.0104,0;-1.7321,3.5104,0;
Duplicates	CHEMBL100886_m2_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100886_m2_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100886_m2_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100886_m2_s0.sdf