CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109829_s0 (10589)

Formula C₃₀H₄₅N₄O₅P

MW 572.68

InChIKey PWMJELWPVMQEPL-USJXFPNHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 85

Number_Heavy_Atoms 40

Number_Rings 2

Number_Bonds 86

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 1

XLogP3 0

XLogP 4.61

logP 6.0204

PSA 146.44

MR 161.173

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -270.92233

PM7_Total_Energy_ev -6692.85674

PM7_Electronic_Energy_ev -73942.30778

PM7_Dipole_Debye 6.20584

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.809

PM7_LUMO_Energy_ev -0.183

PM7_COSMO_Area_square_ang 539.29

PM7_COSMO_Volue_cubic_ang 730.47

PM7_Electron_Affinity_ev 0.183

PM7_Ionization_Energy_ev 8.809

PM7_Energy_Gap_ev 8.626

PM7_Global_Hardness_ev 4.313

PM7_Global_Softness_ev 0.23185717597959657

PM7_Chemical_Potential_ev -4.496

PM7_Electronigativity_ev 4.496

PM7_Back_Donation_Energy_ev -1.07825

PM7_Electrophilicity_ev 2.3433823324831904

OPENEYE_Name 4-(ethylcarbamoylamino)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)NCC)O

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

InChI 1/C30H45N4O5P/c1-4-31-30(37)32-19-11-12-20-40(38,39)22-25(18-17-24-13-7-5-8-14-24)28(35)34-27(21-23(2)3)29(36)33-26-15-9-6-10-16-26/h5-10,13-16,23,25,27H,4,11-12,17-22H2,1-3H3,(H,33,36)(H,34,35)(H,38,39)(H2,31,32,37)/f/h31-34,38H

InChI_3D 1S/C30H45N4O5P/c1-4-31-30(37)32-19-11-12-20-40(38,39)22-25(18-17-24-13-7-5-8-14-24)28(35)34-27(21-23(2)3)29(36)33-26-15-9-6-10-16-26/h5-10,13-16,23,25,27H,4,11-12,17-22H2,1-3H3,(H,33,36)(H,34,35)(H,38,39)(H2,31,32,37)/t25-,27+/m1/s1

AuxInfo 1/1/N:16,17,18,24,1,2,3,4,5,6,21,22,7,8,9,10,19,20,25,26,23,27,30,11,28,12,29,13,14,15,33,34,31,32,35,36,37,38,39,40/E:(2,3)(7,8)(9,10)(13,14)(15,16)(38,39)/F:16,17,18,24,1,2,3,4,5,6,21,22,7,8,9,10,19,20,25,26,23,27,30,11,28,12,29,13,14,15,33,34,31,32,35,36,37,39,38,40/E:(2,3)(7,8)(9,10)(13,14)(15,16)/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;s11;s19;;s21;;s16;s21;s22;;s13s20s27;s14s23;s17s18s23;s12s14;s13s29;s15s24;s15s25;d13;d14;d15;;;s26s27d38s39;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;s34;s39;/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;-7.5,4.1444,0;-9.5,2.4123,0;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;-9,3.2783,0;-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;1.5,5.8764,0;-8.5,4.1444,0;-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;-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;-9.067,2.1623,0;-9.933,2.6623,0;-9.75,1.9793,0;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;2,4.8764,0;3,4.8764,0;-9.433,3.5283,0;-8.567,3.0283,0;-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;1.25,6.3094,0;-8.75,4.5774,0;-7.25,5.4434,0;-1.567,3.7604,0;

Duplicates CHEMBL109829_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109829_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109829_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109829_s0.sdf

Formula	C₃₀H₄₅N₄O₅P
MW	572.68
InChIKey	PWMJELWPVMQEPL-USJXFPNHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	85
Number_Heavy_Atoms	40
Number_Rings	2
Number_Bonds	86
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	1
XLogP3	0
XLogP	4.61
logP	6.0204
PSA	146.44
MR	161.173
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-270.92233
PM7_Total_Energy_ev	-6692.85674
PM7_Electronic_Energy_ev	-73942.30778
PM7_Dipole_Debye	6.20584
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.809
PM7_LUMO_Energy_ev	-0.183
PM7_COSMO_Area_square_ang	539.29
PM7_COSMO_Volue_cubic_ang	730.47
PM7_Electron_Affinity_ev	0.183
PM7_Ionization_Energy_ev	8.809
PM7_Energy_Gap_ev	8.626
PM7_Global_Hardness_ev	4.313
PM7_Global_Softness_ev	0.23185717597959657
PM7_Chemical_Potential_ev	-4.496
PM7_Electronigativity_ev	4.496
PM7_Back_Donation_Energy_ev	-1.07825
PM7_Electrophilicity_ev	2.3433823324831904
OPENEYE_Name	4-(ethylcarbamoylamino)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)NCC)O
Canonical_SMILES	CCNC(=O)NCCCC[P@@](=O)(C[C@H](C(=O)N[C@H](C(=O)Nc1ccccc1)CC(C)C)CCc1ccccc1)O
InChI	1/C30H45N4O5P/c1-4-31-30(37)32-19-11-12-20-40(38,39)22-25(18-17-24-13-7-5-8-14-24)28(35)34-27(21-23(2)3)29(36)33-26-15-9-6-10-16-26/h5-10,13-16,23,25,27H,4,11-12,17-22H2,1-3H3,(H,33,36)(H,34,35)(H,38,39)(H2,31,32,37)/f/h31-34,38H
InChI_3D	1S/C30H45N4O5P/c1-4-31-30(37)32-19-11-12-20-40(38,39)22-25(18-17-24-13-7-5-8-14-24)28(35)34-27(21-23(2)3)29(36)33-26-15-9-6-10-16-26/h5-10,13-16,23,25,27H,4,11-12,17-22H2,1-3H3,(H,33,36)(H,34,35)(H,38,39)(H2,31,32,37)/t25-,27+/m1/s1
AuxInfo	1/1/N:16,17,18,24,1,2,3,4,5,6,21,22,7,8,9,10,19,20,25,26,23,27,30,11,28,12,29,13,14,15,33,34,31,32,35,36,37,38,39,40/E:(2,3)(7,8)(9,10)(13,14)(15,16)(38,39)/F:16,17,18,24,1,2,3,4,5,6,21,22,7,8,9,10,19,20,25,26,23,27,30,11,28,12,29,13,14,15,33,34,31,32,35,36,37,39,38,40/E:(2,3)(7,8)(9,10)(13,14)(15,16)/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;s11;s19;;s21;;s16;s21;s22;;s13s20s27;s14s23;s17s18s23;s12s14;s13s29;s15s24;s15s25;d13;d14;d15;;;s26s27d38s39;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;s34;s39;/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;-7.5,4.1444,0;-9.5,2.4123,0;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;-9,3.2783,0;-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;1.5,5.8764,0;-8.5,4.1444,0;-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;-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;-9.067,2.1623,0;-9.933,2.6623,0;-9.75,1.9793,0;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;2,4.8764,0;3,4.8764,0;-9.433,3.5283,0;-8.567,3.0283,0;-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;1.25,6.3094,0;-8.75,4.5774,0;-7.25,5.4434,0;-1.567,3.7604,0;
Duplicates	CHEMBL109829_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109829_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109829_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109829_s0.sdf