CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109910_s0 (10686)

Formula C₃₀H₄₄N₃O₆P

MW 573.67

InChIKey PPRCMDPOMBHOSF-RIHJHZSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 84

Number_Heavy_Atoms 40

Number_Rings 2

Number_Bonds 85

Rotat_Bonds 22

Unbranched_Chain 5

Chiral_Centers 2

ONatoms 9

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 5.06

logP 6.0565

PSA 143.64

MR 159.456

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -299.52237

PM7_Total_Energy_ev -6788.17957

PM7_Electronic_Energy_ev -70777.86857

PM7_Dipole_Debye 3.67583

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.153

PM7_LUMO_Energy_ev -0.203

PM7_COSMO_Area_square_ang 587.9

PM7_COSMO_Volue_cubic_ang 744.93

PM7_Electron_Affinity_ev 0.203

PM7_Ionization_Energy_ev 9.153

PM7_Energy_Gap_ev 8.95

PM7_Global_Hardness_ev 4.475

PM7_Global_Softness_ev 0.22346368715083798

PM7_Chemical_Potential_ev -4.678

PM7_Electronigativity_ev 4.678

PM7_Back_Donation_Energy_ev -1.11875

PM7_Electrophilicity_ev 2.4451043575418994

OPENEYE_Name 4-(ethoxycarbonylamino)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)OCC)O

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

InChI 1/C30H44N3O6P/c1-4-39-30(36)31-19-11-12-20-40(37,38)22-25(18-17-24-13-7-5-8-14-24)28(34)33-27(21-23(2)3)29(35)32-26-15-9-6-10-16-26/h5-10,13-16,23,25,27H,4,11-12,17-22H2,1-3H3,(H,31,36)(H,32,35)(H,33,34)(H,37,38)/f/h31-33,37H

InChI_3D 1S/C30H44N3O6P/c1-4-39-30(36)31-19-11-12-20-40(37,38)22-25(18-17-24-13-7-5-8-14-24)28(34)33-27(21-23(2)3)29(35)32-26-15-9-6-10-16-26/h5-10,13-16,23,25,27H,4,11-12,17-22H2,1-3H3,(H,31,36)(H,32,35)(H,33,34)(H,37,38)/t25-,27+/m1/s1

AuxInfo 1/1/N:16,17,18,25,1,2,3,4,5,6,21,22,7,8,9,10,19,20,24,26,23,27,30,11,28,12,29,13,14,15,33,31,32,34,35,36,37,38,39,40/E:(2,3)(7,8)(9,10)(13,14)(15,16)(37,38)/F:16,17,18,25,1,2,3,4,5,6,21,22,7,8,9,10,19,20,24,26,23,27,30,11,28,12,29,13,14,15,33,31,32,34,35,36,38,37,39,40/E:(2,3)(7,8)(9,10)(13,14)(15,16)/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;s11;s19;;s21;;s21;s16;s22;;s13s20s27;s14s23;s17s18s23;s12s14;s13s29;s15s24;d13;d14;d15;;;s15s25;s26s27d37s38;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;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;-7.5,5.8764,0;-9.5,7.6085,0;3.5,3.8764,0;2.5,2.8764,0;0,3.0104,0;0,4.0104,0;-5,5.0104,0;-4,5.0104,0;2.5,4.8764,0;-6,5.0104,0;-9,6.7425,0;-3,5.0104,0;-1,5.0104,0;0,5.0104,0;2.5,5.8764,0;2.5,3.8764,0;3.366,7.3764,0;1.5,5.8764,0;-7,5.0104,0;1.5,4.1444,0;1.634,7.3764,0;-7,6.7425,0;-2,6.0104,0;-2,4.0104,0;-8.5,5.8764,0;-2,5.0104,0;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;-9.933,7.3585,0;-9.067,7.8585,0;-9.75,8.0415,0;3.5,4.3764,0;3.5,3.3764,0;4,3.8764,0;2,2.8764,0;3,2.8764,0;2.5,2.3764,0;.5,3.0104,0;-.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;-5,4.5104,0;-5,5.5104,0;-4,5.5104,0;-4,4.5104,0;3,4.8764,0;2,4.8764,0;-6,4.5104,0;-6,5.5104,0;-8.567,6.9925,0;-9.433,6.4925,0;-3,5.5104,0;-3,4.5104,0;-1,4.5104,0;-1,5.5104,0;0,5.5104,0;3,5.8764,0;2,3.8764,0;3.799,7.1264,0;1.25,6.3094,0;-7.25,4.5774,0;-1.567,3.7604,0;

Duplicates CHEMBL109910_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109910_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109910_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109910_s0.sdf

Formula	C₃₀H₄₄N₃O₆P
MW	573.67
InChIKey	PPRCMDPOMBHOSF-RIHJHZSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	84
Number_Heavy_Atoms	40
Number_Rings	2
Number_Bonds	85
Rotat_Bonds	22
Unbranched_Chain	5
Chiral_Centers	2
ONatoms	9
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	5.06
logP	6.0565
PSA	143.64
MR	159.456
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-299.52237
PM7_Total_Energy_ev	-6788.17957
PM7_Electronic_Energy_ev	-70777.86857
PM7_Dipole_Debye	3.67583
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.153
PM7_LUMO_Energy_ev	-0.203
PM7_COSMO_Area_square_ang	587.9
PM7_COSMO_Volue_cubic_ang	744.93
PM7_Electron_Affinity_ev	0.203
PM7_Ionization_Energy_ev	9.153
PM7_Energy_Gap_ev	8.95
PM7_Global_Hardness_ev	4.475
PM7_Global_Softness_ev	0.22346368715083798
PM7_Chemical_Potential_ev	-4.678
PM7_Electronigativity_ev	4.678
PM7_Back_Donation_Energy_ev	-1.11875
PM7_Electrophilicity_ev	2.4451043575418994
OPENEYE_Name	4-(ethoxycarbonylamino)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)OCC)O
Canonical_SMILES	CCOC(=O)NCCCC[P@@](=O)(C[C@H](C(=O)N[C@H](C(=O)Nc1ccccc1)CC(C)C)CCc1ccccc1)O
InChI	1/C30H44N3O6P/c1-4-39-30(36)31-19-11-12-20-40(37,38)22-25(18-17-24-13-7-5-8-14-24)28(34)33-27(21-23(2)3)29(35)32-26-15-9-6-10-16-26/h5-10,13-16,23,25,27H,4,11-12,17-22H2,1-3H3,(H,31,36)(H,32,35)(H,33,34)(H,37,38)/f/h31-33,37H
InChI_3D	1S/C30H44N3O6P/c1-4-39-30(36)31-19-11-12-20-40(37,38)22-25(18-17-24-13-7-5-8-14-24)28(34)33-27(21-23(2)3)29(35)32-26-15-9-6-10-16-26/h5-10,13-16,23,25,27H,4,11-12,17-22H2,1-3H3,(H,31,36)(H,32,35)(H,33,34)(H,37,38)/t25-,27+/m1/s1
AuxInfo	1/1/N:16,17,18,25,1,2,3,4,5,6,21,22,7,8,9,10,19,20,24,26,23,27,30,11,28,12,29,13,14,15,33,31,32,34,35,36,37,38,39,40/E:(2,3)(7,8)(9,10)(13,14)(15,16)(37,38)/F:16,17,18,25,1,2,3,4,5,6,21,22,7,8,9,10,19,20,24,26,23,27,30,11,28,12,29,13,14,15,33,31,32,34,35,36,38,37,39,40/E:(2,3)(7,8)(9,10)(13,14)(15,16)/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;s11;s19;;s21;;s21;s16;s22;;s13s20s27;s14s23;s17s18s23;s12s14;s13s29;s15s24;d13;d14;d15;;;s15s25;s26s27d37s38;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;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;-7.5,5.8764,0;-9.5,7.6085,0;3.5,3.8764,0;2.5,2.8764,0;0,3.0104,0;0,4.0104,0;-5,5.0104,0;-4,5.0104,0;2.5,4.8764,0;-6,5.0104,0;-9,6.7425,0;-3,5.0104,0;-1,5.0104,0;0,5.0104,0;2.5,5.8764,0;2.5,3.8764,0;3.366,7.3764,0;1.5,5.8764,0;-7,5.0104,0;1.5,4.1444,0;1.634,7.3764,0;-7,6.7425,0;-2,6.0104,0;-2,4.0104,0;-8.5,5.8764,0;-2,5.0104,0;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;-9.933,7.3585,0;-9.067,7.8585,0;-9.75,8.0415,0;3.5,4.3764,0;3.5,3.3764,0;4,3.8764,0;2,2.8764,0;3,2.8764,0;2.5,2.3764,0;.5,3.0104,0;-.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;-5,4.5104,0;-5,5.5104,0;-4,5.5104,0;-4,4.5104,0;3,4.8764,0;2,4.8764,0;-6,4.5104,0;-6,5.5104,0;-8.567,6.9925,0;-9.433,6.4925,0;-3,5.5104,0;-3,4.5104,0;-1,4.5104,0;-1,5.5104,0;0,5.5104,0;3,5.8764,0;2,3.8764,0;3.799,7.1264,0;1.25,6.3094,0;-7.25,4.5774,0;-1.567,3.7604,0;
Duplicates	CHEMBL109910_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109910_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109910_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109910_s0.sdf