CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198810 (2541746)

Formula C₃₉H₅₁FN₂O₃

MW 614.84

InChIKey QZYLEGBTIQPWGM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 96

Number_Heavy_Atoms 45

Number_Rings 7

Number_Bonds 102

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 5

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 7.78

logP 8.1469

PSA 72.31

MR 176.184

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -159.68984

PM7_Total_Energy_ev -7203.41158

PM7_Electronic_Energy_ev -88752.09439

PM7_Dipole_Debye 2.36841

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.044

PM7_LUMO_Energy_ev -0.305

PM7_COSMO_Area_square_ang 540.42

PM7_COSMO_Volue_cubic_ang 770.74

PM7_Electron_Affinity_ev 0.305

PM7_Ionization_Energy_ev 9.044

PM7_Energy_Gap_ev 8.739

PM7_Global_Hardness_ev 4.3695

PM7_Global_Softness_ev 0.22885913720105275

PM7_Chemical_Potential_ev -4.6745

PM7_Electronigativity_ev 4.6745

PM7_Back_Donation_Energy_ev -1.092375

PM7_Electrophilicity_ev 2.500394810619064

OPENEYE_Name (2-fluorophenyl)methyl (1~{R},2~{R},10~{S},11~{R},14~{R},15~{S},18~{S},23~{S})-10-(hydroxymethyl)-2,10,14,15,21,21-hexamethyl-5,8-diazahexacyclo[12.12.0.0^{2,11}.0^{4,9}.0^{15,24}.0^{18,23}]hexacosa-4,6,8,24-tetraene-18-carboxylate

SMILES c1ccc(c(c1)COC(=O)C23CCC4(C(=CCC5C4(CCC6C5(Cc7c(nccn7)C6(C)CO)C)C)C2CC(CC3)(C)C)C)F

Canonical_SMILES OC[C@]1(C)c2nccnc2C[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(CC1)(C)C)C(=O)OCc1ccccc1F)C)C

InChI 1/C39H51FN2O3/c1-34(2)15-17-39(33(44)45-23-25-9-7-8-10-28(25)40)18-16-37(5)26(27(39)21-34)11-12-31-35(3)22-29-32(42-20-19-41-29)36(4,24-43)30(35)13-14-38(31,37)6/h7-11,19-20,27,30-31,43H,12-18,21-24H2,1-6H3

InChI_3D 1S/C39H51FN2O3/c1-34(2)15-17-39(33(44)45-23-25-9-7-8-10-28(25)40)18-16-37(5)26(27(39)21-34)11-12-31-35(3)22-29-32(42-20-19-41-29)36(4,24-43)30(35)13-14-38(31,37)6/h7-11,19-20,27,30-31,43H,12-18,21-24H2,1-6H3/t27-,30+,31+,35-,36-,37+,38+,39-/m0/s1

AuxInfo 1/0/N:36,37,34,32,33,35,1,2,3,4,11,15,16,20,21,17,19,18,5,6,22,14,38,39,7,12,23,8,9,25,24,10,13,31,29,26,27,30,28,45,40,41,43,42,44/E:(1,2)/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3;d4s7;;s9;;d11;;s9;s11;;;s17;;s16;s19;;s12s22;s15;s16;s10s25;s12s17;s13s18s19s23;s14s24s25;s20s24s27;s21s22;s26;s27;s29;s30;s31;s31;s7;s26;s5d9;s6d10;d13;s39;s13s38;s8;s1;s2;s3;s4;s5;s6;s11;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s39;s39;s43;/rC:5.0034,-2.8269,0;5.0188,-3.8268,0;4.1326,-2.3352,0;4.1546,-4.3402,0;-8.7114,-3.0739,0;-8.7127,-4.088,0;3.2684,-2.8487,0;3.2751,-3.8538,0;-6.9621,-3.0695,0;-6.9613,-4.0828,0;-3.4852,-1.0267,0;-2.5991,-1.5245,0;.6657,-2.3736,0;-6.0915,-2.5619,0;-4.3523,-1.5417,0;-4.3283,-4.5801,0;-1.7188,-3.0353,0;-.8461,-2.5255,0;.0069,-1.0053,0;-3.4508,-4.067,0;;-1.7412,-.0155,0;-1.732,-1.0154,0;-4.3422,-2.5488,0;-5.2096,-4.0778,0;-6.0846,-4.5866,0;-2.595,-2.5355,0;-.8582,-1.5131,0;-5.2141,-3.0611,0;-3.4618,-3.0489,0;-.8795,.4952,0;-7.2063,-5.9299,0;-1.7313,-2.0315,0;-6.0774,-3.5657,0;-3.4709,-2.0489,0;-2.0193,1.8231,0;.2306,1.8481,0;2.3976,-2.357,0;-4.9561,-5.9241,0;-7.8389,-2.5681,0;-7.8367,-4.594,0;.6752,-3.3735,0;-4.3112,-6.6884,0;1.5269,-1.8653,0;2.4154,-4.3646,0;5.4332,-2.5715,0;5.4553,-4.0707,0;4.127,-1.8352,0;4.1624,-4.8402,0;-9.1445,-2.824,0;-9.1459,-4.3377,0;-3.4912,-.5267,0;-6.4148,-2.1805,0;-5.7723,-2.1771,0;-4.8437,-1.6338,0;-4.5287,-1.0739,0;-4.0048,-4.9613,0;-4.6476,-4.9649,0;-1.3954,-3.4167,0;-2.0382,-3.42,0;-.3546,-2.4339,0;-.6716,-2.9941,0;.4987,-.915,0;.1812,-1.4739,0;-2.9592,-3.9757,0;-3.2764,-4.5356,0;.1665,.4714,0;.4931,-.0828,0;-2.2327,-.1072,0;-1.9172,.4525,0;-1.3009,-.7621,0;-4.3385,-3.0488,0;-4.7778,-3.8256,0;-6.8225,-6.2503,0;-7.5901,-5.6094,0;-7.5268,-6.3136,0;-1.4793,-2.4633,0;-1.9833,-1.5996,0;-1.2995,-1.7795,0;-5.8251,-3.9974,0;-6.3298,-3.1341,0;-6.5091,-3.8181,0;-2.9709,-2.0444,0;-3.9709,-2.0535,0;-3.4754,-1.549,0;-1.6399,2.1488,0;-2.345,2.2025,0;-2.3987,1.4974,0;-.156,2.1652,0;.5477,2.2346,0;.6171,1.5309,0;2.1518,-2.7924,0;2.6435,-1.9216,0;-4.5739,-5.6016,0;-5.3382,-6.2465,0;-3.819,-6.6002,0;

Duplicates CHEMBL5198810

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198810.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198810.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198810.sdf

Formula	C₃₉H₅₁FN₂O₃
MW	614.84
InChIKey	QZYLEGBTIQPWGM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	96
Number_Heavy_Atoms	45
Number_Rings	7
Number_Bonds	102
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	5
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	7.78
logP	8.1469
PSA	72.31
MR	176.184
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-159.68984
PM7_Total_Energy_ev	-7203.41158
PM7_Electronic_Energy_ev	-88752.09439
PM7_Dipole_Debye	2.36841
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.044
PM7_LUMO_Energy_ev	-0.305
PM7_COSMO_Area_square_ang	540.42
PM7_COSMO_Volue_cubic_ang	770.74
PM7_Electron_Affinity_ev	0.305
PM7_Ionization_Energy_ev	9.044
PM7_Energy_Gap_ev	8.739
PM7_Global_Hardness_ev	4.3695
PM7_Global_Softness_ev	0.22885913720105275
PM7_Chemical_Potential_ev	-4.6745
PM7_Electronigativity_ev	4.6745
PM7_Back_Donation_Energy_ev	-1.092375
PM7_Electrophilicity_ev	2.500394810619064
OPENEYE_Name	(2-fluorophenyl)methyl (1~{R},2~{R},10~{S},11~{R},14~{R},15~{S},18~{S},23~{S})-10-(hydroxymethyl)-2,10,14,15,21,21-hexamethyl-5,8-diazahexacyclo[12.12.0.0^{2,11}.0^{4,9}.0^{15,24}.0^{18,23}]hexacosa-4,6,8,24-tetraene-18-carboxylate
SMILES	c1ccc(c(c1)COC(=O)C23CCC4(C(=CCC5C4(CCC6C5(Cc7c(nccn7)C6(C)CO)C)C)C2CC(CC3)(C)C)C)F
Canonical_SMILES	OC[C@]1(C)c2nccnc2C[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(CC1)(C)C)C(=O)OCc1ccccc1F)C)C
InChI	1/C39H51FN2O3/c1-34(2)15-17-39(33(44)45-23-25-9-7-8-10-28(25)40)18-16-37(5)26(27(39)21-34)11-12-31-35(3)22-29-32(42-20-19-41-29)36(4,24-43)30(35)13-14-38(31,37)6/h7-11,19-20,27,30-31,43H,12-18,21-24H2,1-6H3
InChI_3D	1S/C39H51FN2O3/c1-34(2)15-17-39(33(44)45-23-25-9-7-8-10-28(25)40)18-16-37(5)26(27(39)21-34)11-12-31-35(3)22-29-32(42-20-19-41-29)36(4,24-43)30(35)13-14-38(31,37)6/h7-11,19-20,27,30-31,43H,12-18,21-24H2,1-6H3/t27-,30+,31+,35-,36-,37+,38+,39-/m0/s1
AuxInfo	1/0/N:36,37,34,32,33,35,1,2,3,4,11,15,16,20,21,17,19,18,5,6,22,14,38,39,7,12,23,8,9,25,24,10,13,31,29,26,27,30,28,45,40,41,43,42,44/E:(1,2)/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3;d4s7;;s9;;d11;;s9;s11;;;s17;;s16;s19;;s12s22;s15;s16;s10s25;s12s17;s13s18s19s23;s14s24s25;s20s24s27;s21s22;s26;s27;s29;s30;s31;s31;s7;s26;s5d9;s6d10;d13;s39;s13s38;s8;s1;s2;s3;s4;s5;s6;s11;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s39;s39;s43;/rC:5.0034,-2.8269,0;5.0188,-3.8268,0;4.1326,-2.3352,0;4.1546,-4.3402,0;-8.7114,-3.0739,0;-8.7127,-4.088,0;3.2684,-2.8487,0;3.2751,-3.8538,0;-6.9621,-3.0695,0;-6.9613,-4.0828,0;-3.4852,-1.0267,0;-2.5991,-1.5245,0;.6657,-2.3736,0;-6.0915,-2.5619,0;-4.3523,-1.5417,0;-4.3283,-4.5801,0;-1.7188,-3.0353,0;-.8461,-2.5255,0;.0069,-1.0053,0;-3.4508,-4.067,0;;-1.7412,-.0155,0;-1.732,-1.0154,0;-4.3422,-2.5488,0;-5.2096,-4.0778,0;-6.0846,-4.5866,0;-2.595,-2.5355,0;-.8582,-1.5131,0;-5.2141,-3.0611,0;-3.4618,-3.0489,0;-.8795,.4952,0;-7.2063,-5.9299,0;-1.7313,-2.0315,0;-6.0774,-3.5657,0;-3.4709,-2.0489,0;-2.0193,1.8231,0;.2306,1.8481,0;2.3976,-2.357,0;-4.9561,-5.9241,0;-7.8389,-2.5681,0;-7.8367,-4.594,0;.6752,-3.3735,0;-4.3112,-6.6884,0;1.5269,-1.8653,0;2.4154,-4.3646,0;5.4332,-2.5715,0;5.4553,-4.0707,0;4.127,-1.8352,0;4.1624,-4.8402,0;-9.1445,-2.824,0;-9.1459,-4.3377,0;-3.4912,-.5267,0;-6.4148,-2.1805,0;-5.7723,-2.1771,0;-4.8437,-1.6338,0;-4.5287,-1.0739,0;-4.0048,-4.9613,0;-4.6476,-4.9649,0;-1.3954,-3.4167,0;-2.0382,-3.42,0;-.3546,-2.4339,0;-.6716,-2.9941,0;.4987,-.915,0;.1812,-1.4739,0;-2.9592,-3.9757,0;-3.2764,-4.5356,0;.1665,.4714,0;.4931,-.0828,0;-2.2327,-.1072,0;-1.9172,.4525,0;-1.3009,-.7621,0;-4.3385,-3.0488,0;-4.7778,-3.8256,0;-6.8225,-6.2503,0;-7.5901,-5.6094,0;-7.5268,-6.3136,0;-1.4793,-2.4633,0;-1.9833,-1.5996,0;-1.2995,-1.7795,0;-5.8251,-3.9974,0;-6.3298,-3.1341,0;-6.5091,-3.8181,0;-2.9709,-2.0444,0;-3.9709,-2.0535,0;-3.4754,-1.549,0;-1.6399,2.1488,0;-2.345,2.2025,0;-2.3987,1.4974,0;-.156,2.1652,0;.5477,2.2346,0;.6171,1.5309,0;2.1518,-2.7924,0;2.6435,-1.9216,0;-4.5739,-5.6016,0;-5.3382,-6.2465,0;-3.819,-6.6002,0;
Duplicates	CHEMBL5198810
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198810.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198810.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198810.sdf