CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109670_s0 (10406)

Formula C₂₉H₄₃N₄O₅P

MW 558.66

InChIKey LCBDMDPQRIZWHQ-KQGGOPGSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 39

Number_Rings 2

Number_Bonds 83

Rotat_Bonds 21

Unbranched_Chain 5

Chiral_Centers 2

ONatoms 9

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.21

logP 5.6303

PSA 146.44

MR 156.366

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -263.20293

PM7_Total_Energy_ev -6542.81149

PM7_Electronic_Energy_ev -70855.10777

PM7_Dipole_Debye 6.36031

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.772

PM7_LUMO_Energy_ev -0.185

PM7_COSMO_Area_square_ang 525.65

PM7_COSMO_Volue_cubic_ang 707.46

PM7_Electron_Affinity_ev 0.185

PM7_Ionization_Energy_ev 8.772

PM7_Energy_Gap_ev 8.587

PM7_Global_Hardness_ev 4.2935

PM7_Global_Softness_ev 0.232910213112845

PM7_Chemical_Potential_ev -4.4785

PM7_Electronigativity_ev 4.4785

PM7_Back_Donation_Energy_ev -1.073375

PM7_Electrophilicity_ev 2.3357356760218937

OPENEYE_Name 4-(methylcarbamoylamino)butyl-[(2~{S})-2-[[(1~{S})-3-methyl-1-(phenylcarbamoyl)butyl]carbamoyl]-4-phenyl-butyl]phosphinic acid

SMILES c1ccc(cc1)CCC(C(=O)NC(C(=O)Nc2ccccc2)CC(C)C)CP(=O)(CCCCNC(=O)NC)O

Canonical_SMILES CNC(=O)NCCCC[P@@](=O)(C[C@H](C(=O)N[C@H](C(=O)Nc1ccccc1)CC(C)C)CCc1ccccc1)O

InChI 1/C29H43N4O5P/c1-22(2)20-26(28(35)32-25-14-8-5-9-15-25)33-27(34)24(17-16-23-12-6-4-7-13-23)21-39(37,38)19-11-10-18-31-29(36)30-3/h4-9,12-15,22,24,26H,10-11,16-21H2,1-3H3,(H,32,35)(H,33,34)(H,37,38)(H2,30,31,36)/f/h30-33,37H

InChI_3D 1S/C29H43N4O5P/c1-22(2)20-26(28(35)32-25-14-8-5-9-15-25)33-27(34)24(17-16-23-12-6-4-7-13-23)21-39(37,38)19-11-10-18-31-29(36)30-3/h4-9,12-15,22,24,26H,10-11,16-21H2,1-3H3,(H,32,35)(H,33,34)(H,37,38)(H2,30,31,36)/t24-,26+/m1/s1

AuxInfo 1/1/N:16,17,18,1,2,3,4,5,6,21,22,7,8,9,10,19,20,24,25,23,26,29,11,27,12,28,13,14,15,32,33,30,31,34,35,36,37,38,39/E:(1,2)(6,7)(8,9)(12,13)(14,15)(37,38)/F:16,17,18,1,2,3,4,5,6,21,22,7,8,9,10,19,20,24,25,23,26,29,11,27,12,28,13,14,15,32,33,30,31,34,35,36,38,37,39/E:(1,2)(6,7)(8,9)(12,13)(14,15)/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;s11;s19;;s21;;s21;s22;;s13s20s26;s14s23;s16s17s23;s12s14;s13s28;s15s18;s15s24;d13;d14;d15;;;s25s26d37s38;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s31;s32;s33;s38;/rC:;3.366,10.3868,0;-.8675,.4975,0;.8675,.4975,0;2.4985,9.8893,0;4.2335,9.8893,0;-.8675,1.5027,0;.8675,1.5027,0;2.4985,8.8841,0;4.2335,8.8841,0;0,2.0104,0;3.366,8.3764,0;1,5.0104,0;2.5,6.8764,0;.866,12.5104,0;3.5,3.8764,0;2.5,2.8764,0;1.732,14.0104,0;0,3.0104,0;0,4.0104,0;0,10.0104,0;0,9.0104,0;2.5,4.8764,0;0,11.0104,0;0,8.0104,0;0,6.0104,0;0,5.0104,0;2.5,5.8764,0;2.5,3.8764,0;3.366,7.3764,0;1.5,5.8764,0;.866,13.5104,0;0,12.0104,0;1.5,4.1444,0;1.634,7.3764,0;1.732,12.0104,0;1,7.0104,0;-1,7.0104,0;0,7.0104,0;0,-.5,0;3.366,10.8868,0;-1.3001,.2469,0;1.3001,.2469,0;2.0659,10.14,0;4.6662,10.14,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.0648,8.6354,0;4.6673,8.6354,0;3.5,4.3764,0;3.5,3.3764,0;4,3.8764,0;3,2.8764,0;2,2.8764,0;2.5,2.3764,0;1.982,13.5774,0;1.482,14.4434,0;2.1651,14.2604,0;.5,3.0104,0;-.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;.5,10.0104,0;-.5,10.0104,0;.5,9.0104,0;-.5,9.0104,0;3,4.8764,0;2,4.8764,0;.5,11.0104,0;-.5,11.0104,0;.5,8.0104,0;-.5,8.0104,0;-.5,6.0104,0;.5,6.0104,0;-.5,5.0104,0;3,5.8764,0;2,3.8764,0;3.799,7.1264,0;1.25,6.3094,0;.433,13.7604,0;-.433,12.2604,0;-1.25,6.5774,0;

Duplicates CHEMBL109670_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109670_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109670_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109670_s0.sdf

Formula	C₂₉H₄₃N₄O₅P
MW	558.66
InChIKey	LCBDMDPQRIZWHQ-KQGGOPGSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	39
Number_Rings	2
Number_Bonds	83
Rotat_Bonds	21
Unbranched_Chain	5
Chiral_Centers	2
ONatoms	9
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.21
logP	5.6303
PSA	146.44
MR	156.366
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-263.20293
PM7_Total_Energy_ev	-6542.81149
PM7_Electronic_Energy_ev	-70855.10777
PM7_Dipole_Debye	6.36031
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.772
PM7_LUMO_Energy_ev	-0.185
PM7_COSMO_Area_square_ang	525.65
PM7_COSMO_Volue_cubic_ang	707.46
PM7_Electron_Affinity_ev	0.185
PM7_Ionization_Energy_ev	8.772
PM7_Energy_Gap_ev	8.587
PM7_Global_Hardness_ev	4.2935
PM7_Global_Softness_ev	0.232910213112845
PM7_Chemical_Potential_ev	-4.4785
PM7_Electronigativity_ev	4.4785
PM7_Back_Donation_Energy_ev	-1.073375
PM7_Electrophilicity_ev	2.3357356760218937
OPENEYE_Name	4-(methylcarbamoylamino)butyl-[(2~{S})-2-[[(1~{S})-3-methyl-1-(phenylcarbamoyl)butyl]carbamoyl]-4-phenyl-butyl]phosphinic acid
SMILES	c1ccc(cc1)CCC(C(=O)NC(C(=O)Nc2ccccc2)CC(C)C)CP(=O)(CCCCNC(=O)NC)O
Canonical_SMILES	CNC(=O)NCCCC[P@@](=O)(C[C@H](C(=O)N[C@H](C(=O)Nc1ccccc1)CC(C)C)CCc1ccccc1)O
InChI	1/C29H43N4O5P/c1-22(2)20-26(28(35)32-25-14-8-5-9-15-25)33-27(34)24(17-16-23-12-6-4-7-13-23)21-39(37,38)19-11-10-18-31-29(36)30-3/h4-9,12-15,22,24,26H,10-11,16-21H2,1-3H3,(H,32,35)(H,33,34)(H,37,38)(H2,30,31,36)/f/h30-33,37H
InChI_3D	1S/C29H43N4O5P/c1-22(2)20-26(28(35)32-25-14-8-5-9-15-25)33-27(34)24(17-16-23-12-6-4-7-13-23)21-39(37,38)19-11-10-18-31-29(36)30-3/h4-9,12-15,22,24,26H,10-11,16-21H2,1-3H3,(H,32,35)(H,33,34)(H,37,38)(H2,30,31,36)/t24-,26+/m1/s1
AuxInfo	1/1/N:16,17,18,1,2,3,4,5,6,21,22,7,8,9,10,19,20,24,25,23,26,29,11,27,12,28,13,14,15,32,33,30,31,34,35,36,37,38,39/E:(1,2)(6,7)(8,9)(12,13)(14,15)(37,38)/F:16,17,18,1,2,3,4,5,6,21,22,7,8,9,10,19,20,24,25,23,26,29,11,27,12,28,13,14,15,32,33,30,31,34,35,36,38,37,39/E:(1,2)(6,7)(8,9)(12,13)(14,15)/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;s11;s19;;s21;;s21;s22;;s13s20s26;s14s23;s16s17s23;s12s14;s13s28;s15s18;s15s24;d13;d14;d15;;;s25s26d37s38;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s31;s32;s33;s38;/rC:;3.366,10.3868,0;-.8675,.4975,0;.8675,.4975,0;2.4985,9.8893,0;4.2335,9.8893,0;-.8675,1.5027,0;.8675,1.5027,0;2.4985,8.8841,0;4.2335,8.8841,0;0,2.0104,0;3.366,8.3764,0;1,5.0104,0;2.5,6.8764,0;.866,12.5104,0;3.5,3.8764,0;2.5,2.8764,0;1.732,14.0104,0;0,3.0104,0;0,4.0104,0;0,10.0104,0;0,9.0104,0;2.5,4.8764,0;0,11.0104,0;0,8.0104,0;0,6.0104,0;0,5.0104,0;2.5,5.8764,0;2.5,3.8764,0;3.366,7.3764,0;1.5,5.8764,0;.866,13.5104,0;0,12.0104,0;1.5,4.1444,0;1.634,7.3764,0;1.732,12.0104,0;1,7.0104,0;-1,7.0104,0;0,7.0104,0;0,-.5,0;3.366,10.8868,0;-1.3001,.2469,0;1.3001,.2469,0;2.0659,10.14,0;4.6662,10.14,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.0648,8.6354,0;4.6673,8.6354,0;3.5,4.3764,0;3.5,3.3764,0;4,3.8764,0;3,2.8764,0;2,2.8764,0;2.5,2.3764,0;1.982,13.5774,0;1.482,14.4434,0;2.1651,14.2604,0;.5,3.0104,0;-.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;.5,10.0104,0;-.5,10.0104,0;.5,9.0104,0;-.5,9.0104,0;3,4.8764,0;2,4.8764,0;.5,11.0104,0;-.5,11.0104,0;.5,8.0104,0;-.5,8.0104,0;-.5,6.0104,0;.5,6.0104,0;-.5,5.0104,0;3,5.8764,0;2,3.8764,0;3.799,7.1264,0;1.25,6.3094,0;.433,13.7604,0;-.433,12.2604,0;-1.25,6.5774,0;
Duplicates	CHEMBL109670_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109670_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109670_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109670_s0.sdf