CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110253_s0 (11076)

Formula C₃₄H₄₅N₄O₅P

MW 620.73

InChIKey BZHYFMBTEMWGNH-ZOEPKADRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 89

Number_Heavy_Atoms 44

Number_Rings 3

Number_Bonds 91

Rotat_Bonds 22

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 2

XLogP3 0

XLogP 5.84

logP 7.2051

PSA 146.44

MR 177.584

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -227.31978

PM7_Total_Energy_ev -7183.52389

PM7_Electronic_Energy_ev -80496.2055

PM7_Dipole_Debye 2.93214

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.706

PM7_LUMO_Energy_ev -0.094

PM7_COSMO_Area_square_ang 586.89

PM7_COSMO_Volue_cubic_ang 810.86

PM7_Electron_Affinity_ev 0.094

PM7_Ionization_Energy_ev 8.706

PM7_Energy_Gap_ev 8.612

PM7_Global_Hardness_ev 4.306

PM7_Global_Softness_ev 0.2322340919647004

PM7_Chemical_Potential_ev -4.4

PM7_Electronigativity_ev 4.4

PM7_Back_Donation_Energy_ev -1.0765

PM7_Electrophilicity_ev 2.2480260102183

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

SMILES c1ccc(cc1)CCC(C(=O)NC(C(=O)Nc2ccccc2)CC(C)C)CP(=O)(CCCCNC(=O)Nc3ccccc3)O

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

InChI 1/C34H45N4O5P/c1-26(2)24-31(33(40)36-29-16-8-4-9-17-29)38-32(39)28(21-20-27-14-6-3-7-15-27)25-44(42,43)23-13-12-22-35-34(41)37-30-18-10-5-11-19-30/h3-11,14-19,26,28,31H,12-13,20-25H2,1-2H3,(H,36,40)(H,38,39)(H,42,43)(H2,35,37,41)/f/h35-38,42H

InChI_3D 1S/C34H45N4O5P/c1-26(2)24-31(33(40)36-29-16-8-4-9-17-29)38-32(39)28(21-20-27-14-6-3-7-15-27)25-44(42,43)23-13-12-22-35-34(41)37-30-18-10-5-11-19-30/h3-11,14-19,26,28,31H,12-13,20-25H2,1-2H3,(H,36,40)(H,38,39)(H,42,43)(H2,35,37,41)/t28-,31+/m1/s1

AuxInfo 1/1/N:22,23,1,2,3,4,5,6,7,8,9,26,27,10,11,12,13,14,15,24,25,29,30,28,31,34,16,32,17,18,33,19,20,21,38,35,36,37,39,40,41,42,43,44/E:(1,2)(6,7)(8,9)(10,11)(14,15)(16,17)(18,19)(42,43)/F:22,23,1,2,3,4,5,6,7,8,9,26,27,10,11,12,13,14,15,24,25,29,30,28,31,34,16,32,17,18,33,19,20,21,38,35,36,37,39,40,41,43,42,44/E:(1,2)(6,7)(8,9)(10,11)(14,15)(16,17)(18,19)/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;;;;;;s16;s24;;s26;;s26;s27;;s19s25s31;s20s28;s22s23s28;s17s20;s18s21;s19s33;s21s29;d19;d20;d21;;;s30s31d42s43;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s34;s35;s36;s37;s38;s43;/rC:;3.366,10.3868,0;-10.0052,1.5373,0;-.8675,.4975,0;.8675,.4975,0;2.4985,9.8893,0;4.2335,9.8893,0;-10.5077,2.4019,0;-9.0052,1.5344,0;-.8675,1.5027,0;.8675,1.5027,0;2.4985,8.8841,0;4.2335,8.8841,0;-10.0051,3.2724,0;-8.5026,2.4049,0;0,2.0104,0;3.366,8.3764,0;-9,3.2783,0;1,5.0104,0;2.5,6.8764,0;-7.5,4.1444,0;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;-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;-8.5,4.1444,0;1.5,5.8764,0;-7,5.0104,0;1.5,4.1444,0;1.634,7.3764,0;-7,3.2783,0;-2,6.0104,0;-2,4.0104,0;-2,5.0104,0;0,-.5,0;3.366,10.8868,0;-10.2552,1.1043,0;-1.3001,.2469,0;1.3001,.2469,0;2.0659,10.14,0;4.6662,10.14,0;-11.0077,2.4012,0;-8.7558,1.101,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.0648,8.6354,0;4.6673,8.6354,0;-10.2564,3.7047,0;-8.0026,2.4034,0;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;-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;-8.75,4.5774,0;1.25,6.3094,0;-7.25,5.4434,0;-1.567,3.7604,0;

Duplicates CHEMBL110253_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110253_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110253_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110253_s0.sdf

Formula	C₃₄H₄₅N₄O₅P
MW	620.73
InChIKey	BZHYFMBTEMWGNH-ZOEPKADRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	89
Number_Heavy_Atoms	44
Number_Rings	3
Number_Bonds	91
Rotat_Bonds	22
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	2
XLogP3	0
XLogP	5.84
logP	7.2051
PSA	146.44
MR	177.584
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-227.31978
PM7_Total_Energy_ev	-7183.52389
PM7_Electronic_Energy_ev	-80496.2055
PM7_Dipole_Debye	2.93214
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.706
PM7_LUMO_Energy_ev	-0.094
PM7_COSMO_Area_square_ang	586.89
PM7_COSMO_Volue_cubic_ang	810.86
PM7_Electron_Affinity_ev	0.094
PM7_Ionization_Energy_ev	8.706
PM7_Energy_Gap_ev	8.612
PM7_Global_Hardness_ev	4.306
PM7_Global_Softness_ev	0.2322340919647004
PM7_Chemical_Potential_ev	-4.4
PM7_Electronigativity_ev	4.4
PM7_Back_Donation_Energy_ev	-1.0765
PM7_Electrophilicity_ev	2.2480260102183
OPENEYE_Name	[(2~{S})-2-[[(1~{S})-3-methyl-1-(phenylcarbamoyl)butyl]carbamoyl]-4-phenyl-butyl]-[4-(phenylcarbamoylamino)butyl]phosphinic acid
SMILES	c1ccc(cc1)CCC(C(=O)NC(C(=O)Nc2ccccc2)CC(C)C)CP(=O)(CCCCNC(=O)Nc3ccccc3)O
Canonical_SMILES	O=C(Nc1ccccc1)NCCCC[P@@](=O)(C[C@H](C(=O)N[C@H](C(=O)Nc1ccccc1)CC(C)C)CCc1ccccc1)O
InChI	1/C34H45N4O5P/c1-26(2)24-31(33(40)36-29-16-8-4-9-17-29)38-32(39)28(21-20-27-14-6-3-7-15-27)25-44(42,43)23-13-12-22-35-34(41)37-30-18-10-5-11-19-30/h3-11,14-19,26,28,31H,12-13,20-25H2,1-2H3,(H,36,40)(H,38,39)(H,42,43)(H2,35,37,41)/f/h35-38,42H
InChI_3D	1S/C34H45N4O5P/c1-26(2)24-31(33(40)36-29-16-8-4-9-17-29)38-32(39)28(21-20-27-14-6-3-7-15-27)25-44(42,43)23-13-12-22-35-34(41)37-30-18-10-5-11-19-30/h3-11,14-19,26,28,31H,12-13,20-25H2,1-2H3,(H,36,40)(H,38,39)(H,42,43)(H2,35,37,41)/t28-,31+/m1/s1
AuxInfo	1/1/N:22,23,1,2,3,4,5,6,7,8,9,26,27,10,11,12,13,14,15,24,25,29,30,28,31,34,16,32,17,18,33,19,20,21,38,35,36,37,39,40,41,42,43,44/E:(1,2)(6,7)(8,9)(10,11)(14,15)(16,17)(18,19)(42,43)/F:22,23,1,2,3,4,5,6,7,8,9,26,27,10,11,12,13,14,15,24,25,29,30,28,31,34,16,32,17,18,33,19,20,21,38,35,36,37,39,40,41,43,42,44/E:(1,2)(6,7)(8,9)(10,11)(14,15)(16,17)(18,19)/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;;;;;;s16;s24;;s26;;s26;s27;;s19s25s31;s20s28;s22s23s28;s17s20;s18s21;s19s33;s21s29;d19;d20;d21;;;s30s31d42s43;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s34;s35;s36;s37;s38;s43;/rC:;3.366,10.3868,0;-10.0052,1.5373,0;-.8675,.4975,0;.8675,.4975,0;2.4985,9.8893,0;4.2335,9.8893,0;-10.5077,2.4019,0;-9.0052,1.5344,0;-.8675,1.5027,0;.8675,1.5027,0;2.4985,8.8841,0;4.2335,8.8841,0;-10.0051,3.2724,0;-8.5026,2.4049,0;0,2.0104,0;3.366,8.3764,0;-9,3.2783,0;1,5.0104,0;2.5,6.8764,0;-7.5,4.1444,0;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;-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;-8.5,4.1444,0;1.5,5.8764,0;-7,5.0104,0;1.5,4.1444,0;1.634,7.3764,0;-7,3.2783,0;-2,6.0104,0;-2,4.0104,0;-2,5.0104,0;0,-.5,0;3.366,10.8868,0;-10.2552,1.1043,0;-1.3001,.2469,0;1.3001,.2469,0;2.0659,10.14,0;4.6662,10.14,0;-11.0077,2.4012,0;-8.7558,1.101,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.0648,8.6354,0;4.6673,8.6354,0;-10.2564,3.7047,0;-8.0026,2.4034,0;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;-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;-8.75,4.5774,0;1.25,6.3094,0;-7.25,5.4434,0;-1.567,3.7604,0;
Duplicates	CHEMBL110253_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110253_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110253_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110253_s0.sdf