CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199937 (2542928)

Formula C₂₄H₂₄FN₇O₆

MW 525.5

InChIKey CEVFXBOLWXVYCW-BIHGAMHLNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 38

Number_Rings 6

Number_Bonds 67

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 13

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP -0.69

logP 1.27078

PSA 169.9

MR 144.241

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -141.98679

PM7_Total_Energy_ev -6810.30303

PM7_Electronic_Energy_ev -63408.48546

PM7_Dipole_Debye 1.83244

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.869

PM7_LUMO_Energy_ev -1.105

PM7_COSMO_Area_square_ang 463.28

PM7_COSMO_Volue_cubic_ang 566.92

PM7_Electron_Affinity_ev 1.105

PM7_Ionization_Energy_ev 8.869

PM7_Energy_Gap_ev 7.764

PM7_Global_Hardness_ev 3.882

PM7_Global_Softness_ev 0.2575991756826378

PM7_Chemical_Potential_ev -4.987

PM7_Electronigativity_ev 4.987

PM7_Back_Donation_Energy_ev -0.9705

PM7_Electrophilicity_ev 3.2032675167439466

OPENEYE_Name (4~{R},6~{S},7~{S})-17-fluoro-4,6-dimethyl-2',4',6'-trioxo-13-[[(2~{S})-5-oxopyrrolidin-2-yl]methoxy]spiro[15-oxa-2,5,14-triazatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadeca-1(10),11,13,16-tetraene-8,5'-hexahydropyrimidine]-5-carbonitrile

SMILES C(#N)N1C(CN2c3c(cc4c(c3F)onc4OCC5CCC(=O)N5)CC6(C2C1C)C(=O)NC(=O)NC6=O)C

Canonical_SMILES N#CN1[C@H](C)CN2[C@H]([C@@H]1C)C1(Cc3c2c(F)c2c(c3)c(no2)OC[C@@H]2CCC(=O)N2)C(=O)NC(=O)NC1=O

InChI 1/C24H24FN7O6/c1-10-7-31-17-12(5-14-18(16(17)25)38-30-20(14)37-8-13-3-4-15(33)27-13)6-24(19(31)11(2)32(10)9-26)21(34)28-23(36)29-22(24)35/h5,10-11,13,19H,3-4,6-8H2,1-2H3,(H,27,33)(H2,28,29,34,35,36)/f/h27-29H

InChI_3D 1S/C24H24FN7O6/c1-10-7-31-17-12(5-14-18(16(17)25)38-30-20(14)37-8-13-3-4-15(33)27-13)6-24(19(31)11(2)32(10)9-26)21(34)28-23(36)29-22(24)35/h5,10-11,13,19H,3-4,6-8H2,1-2H3,(H,27,33)(H2,28,29,34,35,36)/t10-,11+,13+,19-/m1/s1

AuxInfo 1/1/N:22,23,15,14,2,13,16,24,1,19,20,4,18,3,9,7,5,6,17,8,10,11,12,21,38,25,29,27,28,26,31,30,32,33,34,35,37,36/E:(21,22)(28,29)(34,35)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;d4;s3;s5d6;s3;;;;;s4;s9;s14;;;s15;s16;s17;s10s11s13s17;s19;s20;s18;t1;d8;s10s12;s11s12;s9s18;s1s19s20;s5s16s17;d9;d10;d11;d12;s6s26;s8s24;s7;s2;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s22;s22;s22;s23;s23;s23;s24;s24;s27;s28;s29;/rC:3.4775,10.33,0;3.1752,4.7705,0;2.2238,4.4625,0;3.3841,5.7484,0;2.6417,6.4183,0;1.4813,5.1324,0;1.6903,6.1103,0;1.8161,3.5493,0;-.3065,.9518,0;4.7534,8.0122,0;5.2869,6.3644,0;6.4472,7.6503,0;4.3355,6.0564,0;;1.0015,0,0;2.1082,8.0662,0;3.802,7.7042,0;1.3133,.9518,0;2.3171,9.0441,0;4.011,8.6822,0;4.5444,7.0343,0;.5683,9.107,0;4.9399,10.1653,0;1.8142,1.8173,0;3.6864,11.3079,0;.8217,3.6549,0;5.7048,8.3202,0;6.2383,6.6724,0;.5008,1.5426,0;3.2685,9.3521,0;2.8506,7.3962,0;-1.2577,1.2604,0;4.011,8.6822,0;5.0779,5.3865,0;7.3986,7.9583,0;.6148,4.6333,0;2.3151,2.6828,0;.9479,6.7802,0;3.5464,4.4355,0;4.8352,6.0384,0;4.4046,5.5612,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;1.8428,7.6424,0;1.6448,8.254,0;3.6975,7.2153,0;1.7697,.7476,0;2.2481,9.5393,0;4.4744,8.4944,0;.5503,8.6073,0;.5863,9.6067,0;.0686,9.125,0;4.5162,10.4307,0;5.3636,9.8998,0;5.2053,10.589,0;2.247,1.5668,0;1.3815,2.0678,0;5.8093,8.8092,0;6.6095,6.3374,0;.5,2.0426,0;

Duplicates CHEMBL5199937

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199937.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199937.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199937.sdf

Formula	C₂₄H₂₄FN₇O₆
MW	525.5
InChIKey	CEVFXBOLWXVYCW-BIHGAMHLNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	38
Number_Rings	6
Number_Bonds	67
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	13
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	-0.69
logP	1.27078
PSA	169.9
MR	144.241
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-141.98679
PM7_Total_Energy_ev	-6810.30303
PM7_Electronic_Energy_ev	-63408.48546
PM7_Dipole_Debye	1.83244
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.869
PM7_LUMO_Energy_ev	-1.105
PM7_COSMO_Area_square_ang	463.28
PM7_COSMO_Volue_cubic_ang	566.92
PM7_Electron_Affinity_ev	1.105
PM7_Ionization_Energy_ev	8.869
PM7_Energy_Gap_ev	7.764
PM7_Global_Hardness_ev	3.882
PM7_Global_Softness_ev	0.2575991756826378
PM7_Chemical_Potential_ev	-4.987
PM7_Electronigativity_ev	4.987
PM7_Back_Donation_Energy_ev	-0.9705
PM7_Electrophilicity_ev	3.2032675167439466
OPENEYE_Name	(4~{R},6~{S},7~{S})-17-fluoro-4,6-dimethyl-2',4',6'-trioxo-13-[[(2~{S})-5-oxopyrrolidin-2-yl]methoxy]spiro[15-oxa-2,5,14-triazatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadeca-1(10),11,13,16-tetraene-8,5'-hexahydropyrimidine]-5-carbonitrile
SMILES	C(#N)N1C(CN2c3c(cc4c(c3F)onc4OCC5CCC(=O)N5)CC6(C2C1C)C(=O)NC(=O)NC6=O)C
Canonical_SMILES	N#CN1[C@H](C)CN2[C@H]([C@@H]1C)C1(Cc3c2c(F)c2c(c3)c(no2)OC[C@@H]2CCC(=O)N2)C(=O)NC(=O)NC1=O
InChI	1/C24H24FN7O6/c1-10-7-31-17-12(5-14-18(16(17)25)38-30-20(14)37-8-13-3-4-15(33)27-13)6-24(19(31)11(2)32(10)9-26)21(34)28-23(36)29-22(24)35/h5,10-11,13,19H,3-4,6-8H2,1-2H3,(H,27,33)(H2,28,29,34,35,36)/f/h27-29H
InChI_3D	1S/C24H24FN7O6/c1-10-7-31-17-12(5-14-18(16(17)25)38-30-20(14)37-8-13-3-4-15(33)27-13)6-24(19(31)11(2)32(10)9-26)21(34)28-23(36)29-22(24)35/h5,10-11,13,19H,3-4,6-8H2,1-2H3,(H,27,33)(H2,28,29,34,35,36)/t10-,11+,13+,19-/m1/s1
AuxInfo	1/1/N:22,23,15,14,2,13,16,24,1,19,20,4,18,3,9,7,5,6,17,8,10,11,12,21,38,25,29,27,28,26,31,30,32,33,34,35,37,36/E:(21,22)(28,29)(34,35)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;d4;s3;s5d6;s3;;;;;s4;s9;s14;;;s15;s16;s17;s10s11s13s17;s19;s20;s18;t1;d8;s10s12;s11s12;s9s18;s1s19s20;s5s16s17;d9;d10;d11;d12;s6s26;s8s24;s7;s2;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s22;s22;s22;s23;s23;s23;s24;s24;s27;s28;s29;/rC:3.4775,10.33,0;3.1752,4.7705,0;2.2238,4.4625,0;3.3841,5.7484,0;2.6417,6.4183,0;1.4813,5.1324,0;1.6903,6.1103,0;1.8161,3.5493,0;-.3065,.9518,0;4.7534,8.0122,0;5.2869,6.3644,0;6.4472,7.6503,0;4.3355,6.0564,0;;1.0015,0,0;2.1082,8.0662,0;3.802,7.7042,0;1.3133,.9518,0;2.3171,9.0441,0;4.011,8.6822,0;4.5444,7.0343,0;.5683,9.107,0;4.9399,10.1653,0;1.8142,1.8173,0;3.6864,11.3079,0;.8217,3.6549,0;5.7048,8.3202,0;6.2383,6.6724,0;.5008,1.5426,0;3.2685,9.3521,0;2.8506,7.3962,0;-1.2577,1.2604,0;4.011,8.6822,0;5.0779,5.3865,0;7.3986,7.9583,0;.6148,4.6333,0;2.3151,2.6828,0;.9479,6.7802,0;3.5464,4.4355,0;4.8352,6.0384,0;4.4046,5.5612,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;1.8428,7.6424,0;1.6448,8.254,0;3.6975,7.2153,0;1.7697,.7476,0;2.2481,9.5393,0;4.4744,8.4944,0;.5503,8.6073,0;.5863,9.6067,0;.0686,9.125,0;4.5162,10.4307,0;5.3636,9.8998,0;5.2053,10.589,0;2.247,1.5668,0;1.3815,2.0678,0;5.8093,8.8092,0;6.6095,6.3374,0;.5,2.0426,0;
Duplicates	CHEMBL5199937
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199937.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199937.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199937.sdf