CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108322 (8880)

Formula C₂₇H₄₀F₂N₃O₇P

MW 587.6

InChIKey OOYDBOFMYXUEHO-ISUZQXQONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 40

Number_Rings 2

Number_Bonds 81

Rotat_Bonds 19

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 10

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.83

logP 4.2688

PSA 162.92

MR 146.245

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -489.89244

PM7_Total_Energy_ev -7594.00052

PM7_Electronic_Energy_ev -78083.8565

PM7_Dipole_Debye 4.22597

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.473

PM7_LUMO_Energy_ev -1.08

PM7_COSMO_Area_square_ang 511.23

PM7_COSMO_Volue_cubic_ang 705.79

PM7_Electron_Affinity_ev 1.08

PM7_Ionization_Energy_ev 9.473

PM7_Energy_Gap_ev 8.393

PM7_Global_Hardness_ev 4.1965

PM7_Global_Softness_ev 0.23829381627546764

PM7_Chemical_Potential_ev -5.2765

PM7_Electronigativity_ev 5.2765

PM7_Back_Donation_Energy_ev -1.049125

PM7_Electrophilicity_ev 3.3172229536518527

OPENEYE_Name [[4-[(2~{S})-2-acetamido-3-[[(1~{S})-1-[3-cyclohexylpropyl(methyl)carbamoyl]propyl]amino]-3-oxo-propyl]-2-formyl-phenyl]-difluoro-methyl]phosphonic acid

SMILES c1cc(c(cc1CC(C(=O)NC(C(=O)N(C)CCCC2CCCCC2)CC)NC(=O)C)C=O)C(F)(F)P(=O)(O)O

Canonical_SMILES CC[C@@H](C(=O)N(CCCC1CCCCC1)C)NC(=O)[C@H](Cc1ccc(c(c1)C=O)C(P(=O)(O)O)(F)F)NC(=O)C

InChI 1/C27H40F2N3O7P/c1-4-23(26(36)32(3)14-8-11-19-9-6-5-7-10-19)31-25(35)24(30-18(2)34)16-20-12-13-22(21(15-20)17-33)27(28,29)40(37,38)39/h12-13,15,17,19,23-24H,4-11,14,16H2,1-3H3,(H,30,34)(H,31,35)(H2,37,38,39)/f/h30-31,37-38H

InChI_3D 1S/C27H40F2N3O7P/c1-4-23(26(36)32(3)14-8-11-19-9-6-5-7-10-19)31-25(35)24(30-18(2)34)16-20-12-13-22(21(15-20)17-33)27(28,29)40(37,38)39/h12-13,15,17,19,23-24H,4-11,14,16H2,1-3H3,(H,30,34)(H,31,35)(H2,37,38,39)/t23-,24-/m0/s1

AuxInfo 1/1/N:18,17,19,22,11,12,13,23,14,15,21,1,2,24,3,20,7,8,16,5,4,6,26,25,9,10,27,38,39,28,29,30,31,32,33,34,35,36,37,40/E:(6,7)(9,10)(28,29)(37,38,39)/F:18,17,19,22,11,12,13,23,14,15,21,1,2,24,3,20,7,8,16,5,4,6,26,25,9,10,27,38,39,28,29,30,31,32,33,34,36,37,35,40/E:(6,7)(9,10)(28,29)(37,38)/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOFFPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;s4;;;;;s11;s11;s12;s13;s14s15;s8;;;s5;s16;s18;s21;s23;s9s20;s10s22;s6;s8s25;s9s26;s10s19s24;d7;d8;d9;d10;;;;s27;s27;s27d35s36s37;s1;s2;s3;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s28;s29;s36;s37;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;2.3856,2.3732,0;1.5,-2.866,0;-1,-2,0;-3.5,-2.866,0;.2655,-8.5296,0;.0928,-7.5446,0;-.4974,-9.1761,0;-.8525,-7.2026,0;-1.4427,-8.8341,0;-1.625,-7.8457,0;2.5,-2.866,0;-2.5,-.866,0;-5,-3.7321,0;0,-1,0;-2.5,-6.3301,0;-2.5,-1.866,0;-3,-5.4641,0;-3.5,-4.5981,0;0,-2,0;-2.5,-2.866,0;0,3.0104,0;1,-2,0;-1.5,-2.866,0;-4,-3.7321,0;3.2502,1.8707,0;1,-3.7321,0;-1.5,-1.134,0;-4,-2,0;-1,4.0104,0;1,4.0104,0;0,5.0104,0;-1,3.0104,0;1,3.0104,0;0,4.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;2.3871,2.8732,0;.5168,-8.9618,0;.7352,-8.3581,0;.5928,-7.5445,0;.1791,-7.0521,0;-.7462,-9.6098,0;-.1131,-9.496,0;-.6025,-6.7696,0;-1.2349,-6.8805,0;-1.9427,-8.8371,0;-1.5276,-9.3269,0;-2.0942,-8.0185,0;2.5,-3.366,0;2.5,-2.366,0;3,-2.866,0;-3,-.866,0;-2,-.866,0;-2.5,-.366,0;-5,-3.2321,0;-5,-4.2321,0;-5.5,-3.7321,0;.5,-1,0;-.5,-1,0;-2.067,-6.0801,0;-2.933,-6.5801,0;-2,-1.866,0;-3,-1.866,0;-2.567,-5.2141,0;-3.433,-5.7141,0;-3.067,-4.3481,0;-3.933,-4.8481,0;0,-2.5,0;-2.5,-3.366,0;1.25,-1.567,0;-1.25,-3.299,0;1.25,4.4434,0;-.433,5.2604,0;

Duplicates CHEMBL108322

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108322.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108322.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108322.sdf

Formula	C₂₇H₄₀F₂N₃O₇P
MW	587.6
InChIKey	OOYDBOFMYXUEHO-ISUZQXQONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	40
Number_Rings	2
Number_Bonds	81
Rotat_Bonds	19
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	10
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.83
logP	4.2688
PSA	162.92
MR	146.245
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-489.89244
PM7_Total_Energy_ev	-7594.00052
PM7_Electronic_Energy_ev	-78083.8565
PM7_Dipole_Debye	4.22597
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.473
PM7_LUMO_Energy_ev	-1.08
PM7_COSMO_Area_square_ang	511.23
PM7_COSMO_Volue_cubic_ang	705.79
PM7_Electron_Affinity_ev	1.08
PM7_Ionization_Energy_ev	9.473
PM7_Energy_Gap_ev	8.393
PM7_Global_Hardness_ev	4.1965
PM7_Global_Softness_ev	0.23829381627546764
PM7_Chemical_Potential_ev	-5.2765
PM7_Electronigativity_ev	5.2765
PM7_Back_Donation_Energy_ev	-1.049125
PM7_Electrophilicity_ev	3.3172229536518527
OPENEYE_Name	[[4-[(2~{S})-2-acetamido-3-[[(1~{S})-1-[3-cyclohexylpropyl(methyl)carbamoyl]propyl]amino]-3-oxo-propyl]-2-formyl-phenyl]-difluoro-methyl]phosphonic acid
SMILES	c1cc(c(cc1CC(C(=O)NC(C(=O)N(C)CCCC2CCCCC2)CC)NC(=O)C)C=O)C(F)(F)P(=O)(O)O
Canonical_SMILES	CC[C@@H](C(=O)N(CCCC1CCCCC1)C)NC(=O)[C@H](Cc1ccc(c(c1)C=O)C(P(=O)(O)O)(F)F)NC(=O)C
InChI	1/C27H40F2N3O7P/c1-4-23(26(36)32(3)14-8-11-19-9-6-5-7-10-19)31-25(35)24(30-18(2)34)16-20-12-13-22(21(15-20)17-33)27(28,29)40(37,38)39/h12-13,15,17,19,23-24H,4-11,14,16H2,1-3H3,(H,30,34)(H,31,35)(H2,37,38,39)/f/h30-31,37-38H
InChI_3D	1S/C27H40F2N3O7P/c1-4-23(26(36)32(3)14-8-11-19-9-6-5-7-10-19)31-25(35)24(30-18(2)34)16-20-12-13-22(21(15-20)17-33)27(28,29)40(37,38)39/h12-13,15,17,19,23-24H,4-11,14,16H2,1-3H3,(H,30,34)(H,31,35)(H2,37,38,39)/t23-,24-/m0/s1
AuxInfo	1/1/N:18,17,19,22,11,12,13,23,14,15,21,1,2,24,3,20,7,8,16,5,4,6,26,25,9,10,27,38,39,28,29,30,31,32,33,34,35,36,37,40/E:(6,7)(9,10)(28,29)(37,38,39)/F:18,17,19,22,11,12,13,23,14,15,21,1,2,24,3,20,7,8,16,5,4,6,26,25,9,10,27,38,39,28,29,30,31,32,33,34,36,37,35,40/E:(6,7)(9,10)(28,29)(37,38)/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOFFPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;s4;;;;;s11;s11;s12;s13;s14s15;s8;;;s5;s16;s18;s21;s23;s9s20;s10s22;s6;s8s25;s9s26;s10s19s24;d7;d8;d9;d10;;;;s27;s27;s27d35s36s37;s1;s2;s3;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s28;s29;s36;s37;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;2.3856,2.3732,0;1.5,-2.866,0;-1,-2,0;-3.5,-2.866,0;.2655,-8.5296,0;.0928,-7.5446,0;-.4974,-9.1761,0;-.8525,-7.2026,0;-1.4427,-8.8341,0;-1.625,-7.8457,0;2.5,-2.866,0;-2.5,-.866,0;-5,-3.7321,0;0,-1,0;-2.5,-6.3301,0;-2.5,-1.866,0;-3,-5.4641,0;-3.5,-4.5981,0;0,-2,0;-2.5,-2.866,0;0,3.0104,0;1,-2,0;-1.5,-2.866,0;-4,-3.7321,0;3.2502,1.8707,0;1,-3.7321,0;-1.5,-1.134,0;-4,-2,0;-1,4.0104,0;1,4.0104,0;0,5.0104,0;-1,3.0104,0;1,3.0104,0;0,4.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;2.3871,2.8732,0;.5168,-8.9618,0;.7352,-8.3581,0;.5928,-7.5445,0;.1791,-7.0521,0;-.7462,-9.6098,0;-.1131,-9.496,0;-.6025,-6.7696,0;-1.2349,-6.8805,0;-1.9427,-8.8371,0;-1.5276,-9.3269,0;-2.0942,-8.0185,0;2.5,-3.366,0;2.5,-2.366,0;3,-2.866,0;-3,-.866,0;-2,-.866,0;-2.5,-.366,0;-5,-3.2321,0;-5,-4.2321,0;-5.5,-3.7321,0;.5,-1,0;-.5,-1,0;-2.067,-6.0801,0;-2.933,-6.5801,0;-2,-1.866,0;-3,-1.866,0;-2.567,-5.2141,0;-3.433,-5.7141,0;-3.067,-4.3481,0;-3.933,-4.8481,0;0,-2.5,0;-2.5,-3.366,0;1.25,-1.567,0;-1.25,-3.299,0;1.25,4.4434,0;-.433,5.2604,0;
Duplicates	CHEMBL108322
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108322.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108322.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108322.sdf