CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110997_s0 (11913)

Formula C₃₅H₄₆N₃O₅P

MW 619.74

InChIKey QQIBFLKIYAKNQM-XUHNTOMFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 90

Number_Heavy_Atoms 44

Number_Rings 3

Number_Bonds 92

Rotat_Bonds 22

Unbranched_Chain 4

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 5.72

logP 6.6693

PSA 134.41

MR 177.662

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -239.88095

PM7_Total_Energy_ev -7133.65144

PM7_Electronic_Energy_ev -84402.66305

PM7_Dipole_Debye 6.57052

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.041

PM7_LUMO_Energy_ev -0.101

PM7_COSMO_Area_square_ang 542.6

PM7_COSMO_Volue_cubic_ang 815.21

PM7_Electron_Affinity_ev 0.101

PM7_Ionization_Energy_ev 9.041

PM7_Energy_Gap_ev 8.94

PM7_Global_Hardness_ev 4.47

PM7_Global_Softness_ev 0.22371364653243847

PM7_Chemical_Potential_ev -4.571

PM7_Electronigativity_ev 4.571

PM7_Back_Donation_Energy_ev -1.1175

PM7_Electrophilicity_ev 2.3371410514541386

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

SMILES c1ccc(cc1)CCCNC(=O)CCP(=O)(CC(C(=O)NC(C(=O)Nc2ccccc2)CC(C)C)CCc3ccccc3)O

Canonical_SMILES O=C(CC[P@](=O)(C[C@H](C(=O)N[C@H](C(=O)Nc1ccccc1)CC(C)C)CCc1ccccc1)O)NCCCc1ccccc1

InChI 1/C35H46N3O5P/c1-27(2)25-32(35(41)37-31-18-10-5-11-19-31)38-34(40)30(21-20-29-15-8-4-9-16-29)26-44(42,43)24-22-33(39)36-23-12-17-28-13-6-3-7-14-28/h3-11,13-16,18-19,27,30,32H,12,17,20-26H2,1-2H3,(H,36,39)(H,37,41)(H,38,40)(H,42,43)/f/h36-38,42H

InChI_3D 1S/C35H46N3O5P/c1-27(2)25-32(35(41)37-31-18-10-5-11-19-31)38-34(40)30(21-20-29-15-8-4-9-16-29)26-44(42,43)24-22-33(39)36-23-12-17-28-13-6-3-7-14-28/h3-11,13-16,18-19,27,30,32H,12,17,20-26H2,1-2H3,(H,36,39)(H,37,41)(H,38,40)(H,42,43)/t30-,32+/m1/s1

AuxInfo 1/1/N:22,23,1,2,3,4,5,6,7,8,9,27,10,11,12,13,24,14,15,25,28,26,30,31,29,32,35,16,17,33,18,34,19,20,21,37,36,38,39,40,41,42,43,44/E:(1,2)(6,7)(8,9)(10,11)(13,14)(15,16)(18,19)(42,43)/F:22,23,1,2,3,4,5,6,7,8,9,27,10,11,12,13,24,14,15,25,28,26,30,31,29,32,35,16,17,33,18,34,19,20,21,37,36,38,39,40,41,43,42,44/E:(1,2)(6,7)(8,9)(10,11)(13,14)(15,16)(18,19)/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;;;;;;s16;s17;s19;s24;s25;;s27;s26;;s20s28s32;s21s29;s22s23s29;s18s21;s19s30;s20s34;d19;d20;d21;;;s31s32d42s43;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;s32;s33;s34;s35;s36;s37;s38;s43;/rC:;-.866,17.2708,0;-4.2321,15.1548,0;-.8675,.4975,0;.8675,.4975,0;.0015,16.7733,0;-1.7335,16.7733,0;-3.3646,14.6573,0;-5.0996,14.6573,0;-.8675,1.5027,0;.8675,1.5027,0;.0015,15.7681,0;-1.7335,15.7681,0;-3.3646,13.6521,0;-5.0996,13.6521,0;0,2.0104,0;-.866,15.2604,0;-4.2321,13.1444,0;-.866,6.5104,0;-1.866,11.5104,0;-3.366,11.6444,0;-4.366,8.6444,0;-3.366,7.6444,0;0,3.0104,0;-.866,13.5104,0;-.866,7.5104,0;0,4.0104,0;-.866,12.5104,0;-3.366,9.6444,0;0,5.0104,0;-.866,8.5104,0;-.866,10.5104,0;-.866,11.5104,0;-3.366,10.6444,0;-3.366,8.6444,0;-4.2321,12.1444,0;0,6.0104,0;-2.366,10.6444,0;-1.7321,6.0104,0;-2.366,12.3764,0;-2.5,12.1444,0;-1.866,9.5104,0;.134,9.5104,0;-.866,9.5104,0;0,-.5,0;-.866,17.7708,0;-4.2321,15.6548,0;-1.3001,.2469,0;1.3001,.2469,0;.4341,17.0239,0;-2.1662,17.0239,0;-2.9319,14.9079,0;-5.5322,14.9079,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4352,15.5194,0;-2.1673,15.5194,0;-2.9308,13.4034,0;-5.5333,13.4034,0;-4.366,8.1444,0;-4.366,9.1444,0;-4.866,8.6444,0;-3.866,7.6444,0;-2.866,7.6444,0;-3.366,7.1444,0;-.5,3.0104,0;.5,3.0104,0;-.366,13.5104,0;-1.366,13.5104,0;-1.366,7.5104,0;-.366,7.5104,0;-.5,4.0104,0;.5,4.0104,0;-.366,12.5104,0;-1.366,12.5104,0;-3.866,9.6444,0;-2.866,9.6444,0;.5,5.0104,0;-.5,5.0104,0;-1.366,8.5104,0;-.366,8.5104,0;-.366,10.5104,0;-1.366,10.5104,0;-.366,11.5104,0;-3.866,10.6444,0;-2.866,8.6444,0;-4.6651,11.8944,0;.433,6.2604,0;-2.116,10.2114,0;.384,9.9434,0;

Duplicates CHEMBL110997_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110997_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110997_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110997_s0.sdf

Formula	C₃₅H₄₆N₃O₅P
MW	619.74
InChIKey	QQIBFLKIYAKNQM-XUHNTOMFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	90
Number_Heavy_Atoms	44
Number_Rings	3
Number_Bonds	92
Rotat_Bonds	22
Unbranched_Chain	4
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	5.72
logP	6.6693
PSA	134.41
MR	177.662
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-239.88095
PM7_Total_Energy_ev	-7133.65144
PM7_Electronic_Energy_ev	-84402.66305
PM7_Dipole_Debye	6.57052
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.041
PM7_LUMO_Energy_ev	-0.101
PM7_COSMO_Area_square_ang	542.6
PM7_COSMO_Volue_cubic_ang	815.21
PM7_Electron_Affinity_ev	0.101
PM7_Ionization_Energy_ev	9.041
PM7_Energy_Gap_ev	8.94
PM7_Global_Hardness_ev	4.47
PM7_Global_Softness_ev	0.22371364653243847
PM7_Chemical_Potential_ev	-4.571
PM7_Electronigativity_ev	4.571
PM7_Back_Donation_Energy_ev	-1.1175
PM7_Electrophilicity_ev	2.3371410514541386
OPENEYE_Name	[(2~{S})-2-[[(1~{S})-3-methyl-1-(phenylcarbamoyl)butyl]carbamoyl]-4-phenyl-butyl]-[3-oxo-3-(3-phenylpropylamino)propyl]phosphinic acid
SMILES	c1ccc(cc1)CCCNC(=O)CCP(=O)(CC(C(=O)NC(C(=O)Nc2ccccc2)CC(C)C)CCc3ccccc3)O
Canonical_SMILES	O=C(CC[P@](=O)(C[C@H](C(=O)N[C@H](C(=O)Nc1ccccc1)CC(C)C)CCc1ccccc1)O)NCCCc1ccccc1
InChI	1/C35H46N3O5P/c1-27(2)25-32(35(41)37-31-18-10-5-11-19-31)38-34(40)30(21-20-29-15-8-4-9-16-29)26-44(42,43)24-22-33(39)36-23-12-17-28-13-6-3-7-14-28/h3-11,13-16,18-19,27,30,32H,12,17,20-26H2,1-2H3,(H,36,39)(H,37,41)(H,38,40)(H,42,43)/f/h36-38,42H
InChI_3D	1S/C35H46N3O5P/c1-27(2)25-32(35(41)37-31-18-10-5-11-19-31)38-34(40)30(21-20-29-15-8-4-9-16-29)26-44(42,43)24-22-33(39)36-23-12-17-28-13-6-3-7-14-28/h3-11,13-16,18-19,27,30,32H,12,17,20-26H2,1-2H3,(H,36,39)(H,37,41)(H,38,40)(H,42,43)/t30-,32+/m1/s1
AuxInfo	1/1/N:22,23,1,2,3,4,5,6,7,8,9,27,10,11,12,13,24,14,15,25,28,26,30,31,29,32,35,16,17,33,18,34,19,20,21,37,36,38,39,40,41,42,43,44/E:(1,2)(6,7)(8,9)(10,11)(13,14)(15,16)(18,19)(42,43)/F:22,23,1,2,3,4,5,6,7,8,9,27,10,11,12,13,24,14,15,25,28,26,30,31,29,32,35,16,17,33,18,34,19,20,21,37,36,38,39,40,41,43,42,44/E:(1,2)(6,7)(8,9)(10,11)(13,14)(15,16)(18,19)/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;;;;;;s16;s17;s19;s24;s25;;s27;s26;;s20s28s32;s21s29;s22s23s29;s18s21;s19s30;s20s34;d19;d20;d21;;;s31s32d42s43;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;s32;s33;s34;s35;s36;s37;s38;s43;/rC:;-.866,17.2708,0;-4.2321,15.1548,0;-.8675,.4975,0;.8675,.4975,0;.0015,16.7733,0;-1.7335,16.7733,0;-3.3646,14.6573,0;-5.0996,14.6573,0;-.8675,1.5027,0;.8675,1.5027,0;.0015,15.7681,0;-1.7335,15.7681,0;-3.3646,13.6521,0;-5.0996,13.6521,0;0,2.0104,0;-.866,15.2604,0;-4.2321,13.1444,0;-.866,6.5104,0;-1.866,11.5104,0;-3.366,11.6444,0;-4.366,8.6444,0;-3.366,7.6444,0;0,3.0104,0;-.866,13.5104,0;-.866,7.5104,0;0,4.0104,0;-.866,12.5104,0;-3.366,9.6444,0;0,5.0104,0;-.866,8.5104,0;-.866,10.5104,0;-.866,11.5104,0;-3.366,10.6444,0;-3.366,8.6444,0;-4.2321,12.1444,0;0,6.0104,0;-2.366,10.6444,0;-1.7321,6.0104,0;-2.366,12.3764,0;-2.5,12.1444,0;-1.866,9.5104,0;.134,9.5104,0;-.866,9.5104,0;0,-.5,0;-.866,17.7708,0;-4.2321,15.6548,0;-1.3001,.2469,0;1.3001,.2469,0;.4341,17.0239,0;-2.1662,17.0239,0;-2.9319,14.9079,0;-5.5322,14.9079,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4352,15.5194,0;-2.1673,15.5194,0;-2.9308,13.4034,0;-5.5333,13.4034,0;-4.366,8.1444,0;-4.366,9.1444,0;-4.866,8.6444,0;-3.866,7.6444,0;-2.866,7.6444,0;-3.366,7.1444,0;-.5,3.0104,0;.5,3.0104,0;-.366,13.5104,0;-1.366,13.5104,0;-1.366,7.5104,0;-.366,7.5104,0;-.5,4.0104,0;.5,4.0104,0;-.366,12.5104,0;-1.366,12.5104,0;-3.866,9.6444,0;-2.866,9.6444,0;.5,5.0104,0;-.5,5.0104,0;-1.366,8.5104,0;-.366,8.5104,0;-.366,10.5104,0;-1.366,10.5104,0;-.366,11.5104,0;-3.866,10.6444,0;-2.866,8.6444,0;-4.6651,11.8944,0;.433,6.2604,0;-2.116,10.2114,0;.384,9.9434,0;
Duplicates	CHEMBL110997_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110997_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110997_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110997_s0.sdf