CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110075_s0 (10862)

Formula C₃₂H₄₀N₃O₅P

MW 577.66

InChIKey VXEAQOOPZOMMSG-VFJJDIELNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 41

Number_Rings 3

Number_Bonds 83

Rotat_Bonds 19

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.08

logP 6.2411

PSA 134.41

MR 164.779

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -222.40694

PM7_Total_Energy_ev -6683.86986

PM7_Electronic_Energy_ev -71180.13865

PM7_Dipole_Debye 6.86313

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.344

PM7_LUMO_Energy_ev -0.036

PM7_COSMO_Area_square_ang 554.63

PM7_COSMO_Volue_cubic_ang 727.1

PM7_Electron_Affinity_ev 0.036

PM7_Ionization_Energy_ev 8.344

PM7_Energy_Gap_ev 8.308

PM7_Global_Hardness_ev 4.154

PM7_Global_Softness_ev 0.2407318247472316

PM7_Chemical_Potential_ev -4.19

PM7_Electronigativity_ev 4.19

PM7_Back_Donation_Energy_ev -1.0385

PM7_Electrophilicity_ev 2.1131559942224363

OPENEYE_Name (3-anilino-3-oxo-propyl)-[(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)(CCC(=O)Nc3ccccc3)O

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

InChI 1/C32H40N3O5P/c1-24(2)22-29(32(38)34-28-16-10-5-11-17-28)35-31(37)26(19-18-25-12-6-3-7-13-25)23-41(39,40)21-20-30(36)33-27-14-8-4-9-15-27/h3-17,24,26,29H,18-23H2,1-2H3,(H,33,36)(H,34,38)(H,35,37)(H,39,40)/f/h33-35,39H

InChI_3D 1S/C32H40N3O5P/c1-24(2)22-29(32(38)34-28-16-10-5-11-17-28)35-31(37)26(19-18-25-12-6-3-7-13-25)23-41(39,40)21-20-30(36)33-27-14-8-4-9-15-27/h3-17,24,26,29H,18-23H2,1-2H3,(H,33,36)(H,34,38)(H,35,37)(H,39,40)/t26-,29+/m1/s1

AuxInfo 1/1/N:22,23,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,24,26,25,28,27,29,32,16,30,17,18,31,19,20,21,33,34,35,36,37,38,39,40,41/E:(1,2)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(39,40)/F:22,23,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,24,26,25,28,27,29,32,16,30,17,18,31,19,20,21,33,34,35,36,37,38,40,39,41/E:(1,2)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;;;;;;s16;s19;s24;;s25;;s20s26s29;s21s27;s22s23s27;s17s19;s18s21;s20s31;d19;d20;d21;;;s28s29d39s40;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;s31;s32;s33;s34;s35;s40;/rC:;-8.5104,4.1444,0;3.366,10.3868,0;-.8675,.4975,0;.8675,.4975,0;-8.0129,5.0119,0;-8.0129,3.2769,0;2.4985,9.8893,0;4.2335,9.8893,0;-.8675,1.5027,0;.8675,1.5027,0;-7.0077,5.0119,0;-7.0077,3.2769,0;2.4985,8.8841,0;4.2335,8.8841,0;0,2.0104,0;-6.5,4.1444,0;3.366,8.3764,0;-5,5.0104,0;1,5.0104,0;2.5,6.8764,0;3.5,3.8764,0;2.5,2.8764,0;0,3.0104,0;-4,5.0104,0;0,4.0104,0;2.5,4.8764,0;-3,5.0104,0;-1,5.0104,0;0,5.0104,0;2.5,5.8764,0;2.5,3.8764,0;-5.5,4.1444,0;3.366,7.3764,0;1.5,5.8764,0;-5.5,5.8764,0;1.5,4.1444,0;1.634,7.3764,0;-2,6.0104,0;-2,4.0104,0;-2,5.0104,0;0,-.5,0;-9.0104,4.1444,0;3.366,10.8868,0;-1.3001,.2469,0;1.3001,.2469,0;-8.2635,5.4445,0;-8.2635,2.8442,0;2.0659,10.14,0;4.6662,10.14,0;-1.3012,1.7514,0;1.3012,1.7514,0;-6.759,5.4456,0;-6.759,2.8431,0;2.0648,8.6354,0;4.6673,8.6354,0;3.5,4.3764,0;3.5,3.3764,0;4,3.8764,0;2,2.8764,0;3,2.8764,0;2.5,2.3764,0;.5,3.0104,0;-.5,3.0104,0;-4,5.5104,0;-4,4.5104,0;-.5,4.0104,0;.5,4.0104,0;3,4.8764,0;2,4.8764,0;-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;-5.25,3.7114,0;3.799,7.1264,0;1.25,6.3094,0;-1.567,3.7604,0;

Duplicates CHEMBL110075_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110075_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110075_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110075_s0.sdf

Formula	C₃₂H₄₀N₃O₅P
MW	577.66
InChIKey	VXEAQOOPZOMMSG-VFJJDIELNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	41
Number_Rings	3
Number_Bonds	83
Rotat_Bonds	19
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.08
logP	6.2411
PSA	134.41
MR	164.779
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-222.40694
PM7_Total_Energy_ev	-6683.86986
PM7_Electronic_Energy_ev	-71180.13865
PM7_Dipole_Debye	6.86313
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.344
PM7_LUMO_Energy_ev	-0.036
PM7_COSMO_Area_square_ang	554.63
PM7_COSMO_Volue_cubic_ang	727.1
PM7_Electron_Affinity_ev	0.036
PM7_Ionization_Energy_ev	8.344
PM7_Energy_Gap_ev	8.308
PM7_Global_Hardness_ev	4.154
PM7_Global_Softness_ev	0.2407318247472316
PM7_Chemical_Potential_ev	-4.19
PM7_Electronigativity_ev	4.19
PM7_Back_Donation_Energy_ev	-1.0385
PM7_Electrophilicity_ev	2.1131559942224363
OPENEYE_Name	(3-anilino-3-oxo-propyl)-[(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)(CCC(=O)Nc3ccccc3)O
Canonical_SMILES	O=C(Nc1ccccc1)CC[P@](=O)(C[C@H](C(=O)N[C@H](C(=O)Nc1ccccc1)CC(C)C)CCc1ccccc1)O
InChI	1/C32H40N3O5P/c1-24(2)22-29(32(38)34-28-16-10-5-11-17-28)35-31(37)26(19-18-25-12-6-3-7-13-25)23-41(39,40)21-20-30(36)33-27-14-8-4-9-15-27/h3-17,24,26,29H,18-23H2,1-2H3,(H,33,36)(H,34,38)(H,35,37)(H,39,40)/f/h33-35,39H
InChI_3D	1S/C32H40N3O5P/c1-24(2)22-29(32(38)34-28-16-10-5-11-17-28)35-31(37)26(19-18-25-12-6-3-7-13-25)23-41(39,40)21-20-30(36)33-27-14-8-4-9-15-27/h3-17,24,26,29H,18-23H2,1-2H3,(H,33,36)(H,34,38)(H,35,37)(H,39,40)/t26-,29+/m1/s1
AuxInfo	1/1/N:22,23,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,24,26,25,28,27,29,32,16,30,17,18,31,19,20,21,33,34,35,36,37,38,39,40,41/E:(1,2)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(39,40)/F:22,23,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,24,26,25,28,27,29,32,16,30,17,18,31,19,20,21,33,34,35,36,37,38,40,39,41/E:(1,2)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;;;;;;s16;s19;s24;;s25;;s20s26s29;s21s27;s22s23s27;s17s19;s18s21;s20s31;d19;d20;d21;;;s28s29d39s40;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;s31;s32;s33;s34;s35;s40;/rC:;-8.5104,4.1444,0;3.366,10.3868,0;-.8675,.4975,0;.8675,.4975,0;-8.0129,5.0119,0;-8.0129,3.2769,0;2.4985,9.8893,0;4.2335,9.8893,0;-.8675,1.5027,0;.8675,1.5027,0;-7.0077,5.0119,0;-7.0077,3.2769,0;2.4985,8.8841,0;4.2335,8.8841,0;0,2.0104,0;-6.5,4.1444,0;3.366,8.3764,0;-5,5.0104,0;1,5.0104,0;2.5,6.8764,0;3.5,3.8764,0;2.5,2.8764,0;0,3.0104,0;-4,5.0104,0;0,4.0104,0;2.5,4.8764,0;-3,5.0104,0;-1,5.0104,0;0,5.0104,0;2.5,5.8764,0;2.5,3.8764,0;-5.5,4.1444,0;3.366,7.3764,0;1.5,5.8764,0;-5.5,5.8764,0;1.5,4.1444,0;1.634,7.3764,0;-2,6.0104,0;-2,4.0104,0;-2,5.0104,0;0,-.5,0;-9.0104,4.1444,0;3.366,10.8868,0;-1.3001,.2469,0;1.3001,.2469,0;-8.2635,5.4445,0;-8.2635,2.8442,0;2.0659,10.14,0;4.6662,10.14,0;-1.3012,1.7514,0;1.3012,1.7514,0;-6.759,5.4456,0;-6.759,2.8431,0;2.0648,8.6354,0;4.6673,8.6354,0;3.5,4.3764,0;3.5,3.3764,0;4,3.8764,0;2,2.8764,0;3,2.8764,0;2.5,2.3764,0;.5,3.0104,0;-.5,3.0104,0;-4,5.5104,0;-4,4.5104,0;-.5,4.0104,0;.5,4.0104,0;3,4.8764,0;2,4.8764,0;-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;-5.25,3.7114,0;3.799,7.1264,0;1.25,6.3094,0;-1.567,3.7604,0;
Duplicates	CHEMBL110075_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110075_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110075_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110075_s0.sdf