CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187036 (2528916)

Formula C₂₄H₂₆FN₅O₇

MW 515.5

InChIKey KQXGIYXHDPRNCH-PJQSKVNONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 37

Number_Rings 6

Number_Bonds 68

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 12

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -0.09

logP 1.5177

PSA 143.31

MR 138.86

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -229.80019

PM7_Total_Energy_ev -6761.18015

PM7_Electronic_Energy_ev -62382.74593

PM7_Dipole_Debye 4.25169

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.605

PM7_LUMO_Energy_ev -1.073

PM7_COSMO_Area_square_ang 458.08

PM7_COSMO_Volue_cubic_ang 560.26

PM7_Electron_Affinity_ev 1.073

PM7_Ionization_Energy_ev 8.605

PM7_Energy_Gap_ev 7.532

PM7_Global_Hardness_ev 3.766

PM7_Global_Softness_ev 0.2655337227827934

PM7_Chemical_Potential_ev -4.839

PM7_Electronigativity_ev 4.839

PM7_Back_Donation_Energy_ev -0.9415

PM7_Electrophilicity_ev 3.108858337758895

OPENEYE_Name (4~{R},6~{S},7~{S})-17-fluoro-4,6-dimethyl-13-[[(2~{S})-1-methyl-5-oxo-pyrrolidin-2-yl]methoxy]spiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadeca-1(10),11,13,16-tetraene-8,5'-hexahydropyrimidine]-2',4',6'-trione

SMILES c1c2c(c(c3c1CC4(C(=O)NC(=O)NC4=O)C5N3CC(OC5C)C)F)onc2OCC6CCC(=O)N6C

Canonical_SMILES C[C@H]1O[C@@H](C)[C@H]2N(C1)c1c(CC32C(=O)NC(=O)NC3=O)cc2c(c1F)onc2OC[C@@H]1CCC(=O)N1C

InChI 1/C24H26FN5O7/c1-10-8-30-17-12(7-24(19(30)11(2)36-10)21(32)26-23(34)27-22(24)33)6-14-18(16(17)25)37-28-20(14)35-9-13-4-5-15(31)29(13)3/h6,10-11,13,19H,4-5,7-9H2,1-3H3,(H2,26,27,32,33,34)/f/h26-27H

InChI_3D 1S/C24H26FN5O7/c1-10-8-30-17-12(7-24(19(30)11(2)36-10)21(32)26-23(34)27-22(24)33)6-14-18(16(17)25)37-28-20(14)35-9-13-4-5-15(31)29(13)3/h6,10-11,13,19H,4-5,7-9H2,1-3H3,(H2,26,27,32,33,34)/t10-,11+,13+,19-/m1/s1

AuxInfo 1/1/N:21,22,23,14,13,1,12,15,24,18,19,3,17,2,8,6,4,5,16,7,9,10,11,20,37,26,27,25,29,28,30,31,32,33,36,35,34/E:(21,22)(26,27)(32,33)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;s4d5;s2;;;;;s3;s8;s13;;;s14;s15;s16;s9s10s12s16;s18;s19;;s17;d7;s9s11;s10s11;s4s15s16;s8s17s23;d8;d9;d10;d11;s5s25;s18s19;s7s24;s6;s1;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s26;s27;/rC:3.6969,4.4685,0;3.9038,3.4901,0;4.4408,5.1368,0;5.3915,4.8268,0;4.8545,3.1801,0;5.5984,3.8484,0;3.3151,2.6817,0;-.3065,.9518,0;5.7216,7.4519,0;4.027,7.0936,0;4.564,8.7403,0;4.2339,6.1152,0;;1.0015,0,0;7.0861,5.1851,0;5.9285,6.4735,0;1.3133,.9518,0;7.8299,5.8534,0;6.6723,7.1418,0;4.9778,6.7835,0;8.7557,4.3684,0;7.4956,8.6861,0;.4981,3.2926,0;1.8142,1.8173,0;3.9021,1.8721,0;5.5148,8.4302,0;3.8202,8.0719,0;6.1354,5.4951,0;.5008,1.5426,0;-1.2577,1.2604,0;6.6723,7.1418,0;3.2832,6.4252,0;4.3572,9.7186,0;4.8534,2.1801,0;7.6231,6.8318,0;2.3151,2.6828,0;6.5491,3.5384,0;3.2216,4.6235,0;3.9694,6.5395,0;3.7701,5.9284,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;6.8509,4.7439,0;7.4798,4.8768,0;5.5566,6.1393,0;1.7697,.7476,0;8.2937,6.0402,0;6.2787,7.4501,0;8.3314,4.1039,0;9.18,4.6329,0;9.0202,3.9441,0;7.9368,8.4509,0;7.0543,8.9213,0;7.7308,9.1273,0;-.0019,3.2918,0;.9981,3.2934,0;.4974,3.7926,0;1.3815,2.0678,0;2.247,1.5668,0;5.8867,8.7644,0;3.3448,8.2269,0;

Duplicates CHEMBL5187036

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187036.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187036.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187036.sdf

Formula	C₂₄H₂₆FN₅O₇
MW	515.5
InChIKey	KQXGIYXHDPRNCH-PJQSKVNONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	37
Number_Rings	6
Number_Bonds	68
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	12
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-0.09
logP	1.5177
PSA	143.31
MR	138.86
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-229.80019
PM7_Total_Energy_ev	-6761.18015
PM7_Electronic_Energy_ev	-62382.74593
PM7_Dipole_Debye	4.25169
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.605
PM7_LUMO_Energy_ev	-1.073
PM7_COSMO_Area_square_ang	458.08
PM7_COSMO_Volue_cubic_ang	560.26
PM7_Electron_Affinity_ev	1.073
PM7_Ionization_Energy_ev	8.605
PM7_Energy_Gap_ev	7.532
PM7_Global_Hardness_ev	3.766
PM7_Global_Softness_ev	0.2655337227827934
PM7_Chemical_Potential_ev	-4.839
PM7_Electronigativity_ev	4.839
PM7_Back_Donation_Energy_ev	-0.9415
PM7_Electrophilicity_ev	3.108858337758895
OPENEYE_Name	(4~{R},6~{S},7~{S})-17-fluoro-4,6-dimethyl-13-[[(2~{S})-1-methyl-5-oxo-pyrrolidin-2-yl]methoxy]spiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadeca-1(10),11,13,16-tetraene-8,5'-hexahydropyrimidine]-2',4',6'-trione
SMILES	c1c2c(c(c3c1CC4(C(=O)NC(=O)NC4=O)C5N3CC(OC5C)C)F)onc2OCC6CCC(=O)N6C
Canonical_SMILES	C[C@H]1O[C@@H](C)[C@H]2N(C1)c1c(CC32C(=O)NC(=O)NC3=O)cc2c(c1F)onc2OC[C@@H]1CCC(=O)N1C
InChI	1/C24H26FN5O7/c1-10-8-30-17-12(7-24(19(30)11(2)36-10)21(32)26-23(34)27-22(24)33)6-14-18(16(17)25)37-28-20(14)35-9-13-4-5-15(31)29(13)3/h6,10-11,13,19H,4-5,7-9H2,1-3H3,(H2,26,27,32,33,34)/f/h26-27H
InChI_3D	1S/C24H26FN5O7/c1-10-8-30-17-12(7-24(19(30)11(2)36-10)21(32)26-23(34)27-22(24)33)6-14-18(16(17)25)37-28-20(14)35-9-13-4-5-15(31)29(13)3/h6,10-11,13,19H,4-5,7-9H2,1-3H3,(H2,26,27,32,33,34)/t10-,11+,13+,19-/m1/s1
AuxInfo	1/1/N:21,22,23,14,13,1,12,15,24,18,19,3,17,2,8,6,4,5,16,7,9,10,11,20,37,26,27,25,29,28,30,31,32,33,36,35,34/E:(21,22)(26,27)(32,33)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;s4d5;s2;;;;;s3;s8;s13;;;s14;s15;s16;s9s10s12s16;s18;s19;;s17;d7;s9s11;s10s11;s4s15s16;s8s17s23;d8;d9;d10;d11;s5s25;s18s19;s7s24;s6;s1;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s26;s27;/rC:3.6969,4.4685,0;3.9038,3.4901,0;4.4408,5.1368,0;5.3915,4.8268,0;4.8545,3.1801,0;5.5984,3.8484,0;3.3151,2.6817,0;-.3065,.9518,0;5.7216,7.4519,0;4.027,7.0936,0;4.564,8.7403,0;4.2339,6.1152,0;;1.0015,0,0;7.0861,5.1851,0;5.9285,6.4735,0;1.3133,.9518,0;7.8299,5.8534,0;6.6723,7.1418,0;4.9778,6.7835,0;8.7557,4.3684,0;7.4956,8.6861,0;.4981,3.2926,0;1.8142,1.8173,0;3.9021,1.8721,0;5.5148,8.4302,0;3.8202,8.0719,0;6.1354,5.4951,0;.5008,1.5426,0;-1.2577,1.2604,0;6.6723,7.1418,0;3.2832,6.4252,0;4.3572,9.7186,0;4.8534,2.1801,0;7.6231,6.8318,0;2.3151,2.6828,0;6.5491,3.5384,0;3.2216,4.6235,0;3.9694,6.5395,0;3.7701,5.9284,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;6.8509,4.7439,0;7.4798,4.8768,0;5.5566,6.1393,0;1.7697,.7476,0;8.2937,6.0402,0;6.2787,7.4501,0;8.3314,4.1039,0;9.18,4.6329,0;9.0202,3.9441,0;7.9368,8.4509,0;7.0543,8.9213,0;7.7308,9.1273,0;-.0019,3.2918,0;.9981,3.2934,0;.4974,3.7926,0;1.3815,2.0678,0;2.247,1.5668,0;5.8867,8.7644,0;3.3448,8.2269,0;
Duplicates	CHEMBL5187036
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187036.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187036.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187036.sdf