CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103838 (3950)

Formula C₂₃H₂₄F₃N₄O₇P

MW 556.44

InChIKey KVCLASFFEYSLKL-ZPJCRNCNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 38

Number_Rings 3

Number_Bonds 64

Rotat_Bonds 14

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 11

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 3.11

logP 3.8571

PSA 173.69

MR 125.724

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -428.42266

PM7_Total_Energy_ev -7536.11058

PM7_Electronic_Energy_ev -67607.4668

PM7_Dipole_Debye 4.84087

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.923

PM7_LUMO_Energy_ev -0.932

PM7_COSMO_Area_square_ang 454.18

PM7_COSMO_Volue_cubic_ang 624.64

PM7_Electron_Affinity_ev 0.932

PM7_Ionization_Energy_ev 8.923

PM7_Energy_Gap_ev 7.991

PM7_Global_Hardness_ev 3.9955

PM7_Global_Softness_ev 0.25028156676260793

PM7_Chemical_Potential_ev -4.9275

PM7_Electronigativity_ev 4.9275

PM7_Back_Donation_Energy_ev -0.998875

PM7_Electrophilicity_ev 3.0384502878238018

OPENEYE_Name [4-[(2~{S})-2-acetamido-3-oxo-3-[[(1~{S})-1-[3-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]ethyl]amino]propyl]phenyl] dihydrogen phosphate

SMILES c1cc(ccc1Cc2nc(on2)C(C)NC(=O)C(Cc3ccc(cc3)OP(=O)(O)O)NC(=O)C)C(F)(F)F

Canonical_SMILES CC(=O)N[C@H](C(=O)N[C@H](c1onc(n1)Cc1ccc(cc1)C(F)(F)F)C)Cc1ccc(cc1)OP(=O)(O)O

InChI 1/C23H24F3N4O7P/c1-13(22-29-20(30-36-22)12-16-3-7-17(8-4-16)23(24,25)26)27-21(32)19(28-14(2)31)11-15-5-9-18(10-6-15)37-38(33,34)35/h3-10,13,19H,11-12H2,1-2H3,(H,27,32)(H,28,31)(H2,33,34,35)/f/h27-28,33-34H

InChI_3D 1S/C23H24F3N4O7P/c1-13(22-29-20(30-36-22)12-16-3-7-17(8-4-16)23(24,25)26)27-21(32)19(28-14(2)31)11-15-5-9-18(10-6-15)37-38(33,34)35/h3-10,13,19H,11-12H2,1-2H3,(H,27,32)(H,28,31)(H2,33,34,35)/t13-,19-/m0/s1

AuxInfo 1/1/N:18,17,1,2,5,6,3,4,7,8,20,19,21,15,10,9,11,12,22,13,16,14,23,35,36,37,26,27,24,25,28,29,30,32,33,31,34,38/E:(3,4)(5,6)(7,8)(9,10)(24,25,26)(33,34,35)/F:18,17,1,2,5,6,3,4,7,8,20,19,21,15,10,9,11,12,22,13,16,14,23,35,36,37,26,27,24,25,28,29,32,33,30,31,34,38/E:(3,4)(5,6)(7,8)(9,10)(24,25,26)(33,34)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOFFFPHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s5d6;s3d4;s7d8;;;;;s15;;s9s13;s10;s14s18;s16s20;s11;s13d14;d13;s16s21;s15s22;d15;d16;;s14s25;;;s12;s23;s23;s23;d30s32s33s34;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s22;s26;s27;s32;s33;/rC:2.168,-1.5132,0;.7631,-2.5313,0;2.7579,-2.3272,0;1.353,-3.3453,0;-5.9623,.7457,0;-6.4978,-.9046,0;-6.9185,1.0559,0;-7.4539,-.5944,0;1.1736,-1.6195,0;-5.7569,-.233,0;2.3533,-3.2473,0;-7.6691,.3875,0;;-1.308,.9518,0;-3.4937,-2.5443,0;-3.5459,.1009,0;-3.8023,-3.4955,0;-3.2104,1.5691,0;.5868,-.8097,0;-4.8057,-.5416,0;-2.2592,1.2604,0;-3.8545,-.8503,0;2.9401,-4.057,0;-1.0015,0,0;.3118,.9518,0;-2.5678,.3092,0;-4.1631,-1.8014,0;-2.5156,-2.336,0;-4.2153,.8438,0;-9.7503,2.8837,0;-.5007,1.5426,0;-10.5201,1.6973,0;-8.5639,2.1139,0;-9.3337,.9276,0;3.7499,-3.4702,0;2.1304,-4.6439,0;3.527,-4.8668,0;-9.542,1.9056,0;2.3712,-1.0564,0;.2657,-2.5823,0;3.255,-2.274,0;1.1477,-3.8012,0;-5.5904,1.0799,0;-6.3929,-1.3935,0;-7.0212,1.5453,0;-7.8244,-.9302,0;-3.3267,-3.6498,0;-3.9566,-3.9711,0;-4.2779,-3.3412,0;-3.0561,2.0446,0;-3.3647,1.0935,0;-3.686,1.7234,0;.1819,-1.1031,0;.9917,-.5163,0;-4.96,-1.0172,0;-4.6514,-.066,0;-2.1049,1.736,0;-3.3789,-1.0046,0;-2.2331,-.0622,0;-4.6522,-1.9056,0;-10.8548,2.0687,0;-8.4096,2.5895,0;

Duplicates CHEMBL103838

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103838.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103838.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103838.sdf

Formula	C₂₃H₂₄F₃N₄O₇P
MW	556.44
InChIKey	KVCLASFFEYSLKL-ZPJCRNCNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	38
Number_Rings	3
Number_Bonds	64
Rotat_Bonds	14
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	11
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	3.11
logP	3.8571
PSA	173.69
MR	125.724
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-428.42266
PM7_Total_Energy_ev	-7536.11058
PM7_Electronic_Energy_ev	-67607.4668
PM7_Dipole_Debye	4.84087
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.923
PM7_LUMO_Energy_ev	-0.932
PM7_COSMO_Area_square_ang	454.18
PM7_COSMO_Volue_cubic_ang	624.64
PM7_Electron_Affinity_ev	0.932
PM7_Ionization_Energy_ev	8.923
PM7_Energy_Gap_ev	7.991
PM7_Global_Hardness_ev	3.9955
PM7_Global_Softness_ev	0.25028156676260793
PM7_Chemical_Potential_ev	-4.9275
PM7_Electronigativity_ev	4.9275
PM7_Back_Donation_Energy_ev	-0.998875
PM7_Electrophilicity_ev	3.0384502878238018
OPENEYE_Name	[4-[(2~{S})-2-acetamido-3-oxo-3-[[(1~{S})-1-[3-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]ethyl]amino]propyl]phenyl] dihydrogen phosphate
SMILES	c1cc(ccc1Cc2nc(on2)C(C)NC(=O)C(Cc3ccc(cc3)OP(=O)(O)O)NC(=O)C)C(F)(F)F
Canonical_SMILES	CC(=O)N[C@H](C(=O)N[C@H](c1onc(n1)Cc1ccc(cc1)C(F)(F)F)C)Cc1ccc(cc1)OP(=O)(O)O
InChI	1/C23H24F3N4O7P/c1-13(22-29-20(30-36-22)12-16-3-7-17(8-4-16)23(24,25)26)27-21(32)19(28-14(2)31)11-15-5-9-18(10-6-15)37-38(33,34)35/h3-10,13,19H,11-12H2,1-2H3,(H,27,32)(H,28,31)(H2,33,34,35)/f/h27-28,33-34H
InChI_3D	1S/C23H24F3N4O7P/c1-13(22-29-20(30-36-22)12-16-3-7-17(8-4-16)23(24,25)26)27-21(32)19(28-14(2)31)11-15-5-9-18(10-6-15)37-38(33,34)35/h3-10,13,19H,11-12H2,1-2H3,(H,27,32)(H,28,31)(H2,33,34,35)/t13-,19-/m0/s1
AuxInfo	1/1/N:18,17,1,2,5,6,3,4,7,8,20,19,21,15,10,9,11,12,22,13,16,14,23,35,36,37,26,27,24,25,28,29,30,32,33,31,34,38/E:(3,4)(5,6)(7,8)(9,10)(24,25,26)(33,34,35)/F:18,17,1,2,5,6,3,4,7,8,20,19,21,15,10,9,11,12,22,13,16,14,23,35,36,37,26,27,24,25,28,29,32,33,30,31,34,38/E:(3,4)(5,6)(7,8)(9,10)(24,25,26)(33,34)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOFFFPHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s5d6;s3d4;s7d8;;;;;s15;;s9s13;s10;s14s18;s16s20;s11;s13d14;d13;s16s21;s15s22;d15;d16;;s14s25;;;s12;s23;s23;s23;d30s32s33s34;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s22;s26;s27;s32;s33;/rC:2.168,-1.5132,0;.7631,-2.5313,0;2.7579,-2.3272,0;1.353,-3.3453,0;-5.9623,.7457,0;-6.4978,-.9046,0;-6.9185,1.0559,0;-7.4539,-.5944,0;1.1736,-1.6195,0;-5.7569,-.233,0;2.3533,-3.2473,0;-7.6691,.3875,0;;-1.308,.9518,0;-3.4937,-2.5443,0;-3.5459,.1009,0;-3.8023,-3.4955,0;-3.2104,1.5691,0;.5868,-.8097,0;-4.8057,-.5416,0;-2.2592,1.2604,0;-3.8545,-.8503,0;2.9401,-4.057,0;-1.0015,0,0;.3118,.9518,0;-2.5678,.3092,0;-4.1631,-1.8014,0;-2.5156,-2.336,0;-4.2153,.8438,0;-9.7503,2.8837,0;-.5007,1.5426,0;-10.5201,1.6973,0;-8.5639,2.1139,0;-9.3337,.9276,0;3.7499,-3.4702,0;2.1304,-4.6439,0;3.527,-4.8668,0;-9.542,1.9056,0;2.3712,-1.0564,0;.2657,-2.5823,0;3.255,-2.274,0;1.1477,-3.8012,0;-5.5904,1.0799,0;-6.3929,-1.3935,0;-7.0212,1.5453,0;-7.8244,-.9302,0;-3.3267,-3.6498,0;-3.9566,-3.9711,0;-4.2779,-3.3412,0;-3.0561,2.0446,0;-3.3647,1.0935,0;-3.686,1.7234,0;.1819,-1.1031,0;.9917,-.5163,0;-4.96,-1.0172,0;-4.6514,-.066,0;-2.1049,1.736,0;-3.3789,-1.0046,0;-2.2331,-.0622,0;-4.6522,-1.9056,0;-10.8548,2.0687,0;-8.4096,2.5895,0;
Duplicates	CHEMBL103838
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103838.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103838.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103838.sdf