CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191719_t0 (2534051)

Formula C₂₇H₃₂F₅N₉O₂

MW 609.61

InChIKey YCKUNACEAHBTMG-WWXRYIHZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 43

Number_Rings 5

Number_Bonds 79

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 11

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 4.43

logP 4.8473

PSA 133.72

MR 148.9

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -212.69564

PM7_Total_Energy_ev -8342.01201

PM7_Electronic_Energy_ev -85473.61841

PM7_Dipole_Debye 1.80441

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.095

PM7_LUMO_Energy_ev -0.991

PM7_COSMO_Area_square_ang 491.54

PM7_COSMO_Volue_cubic_ang 708.88

PM7_Electron_Affinity_ev 0.991

PM7_Ionization_Energy_ev 9.095

PM7_Energy_Gap_ev 8.104

PM7_Global_Hardness_ev 4.052

PM7_Global_Softness_ev 0.24679170779861798

PM7_Chemical_Potential_ev -5.043

PM7_Electronigativity_ev 5.043

PM7_Back_Donation_Energy_ev -1.013

PM7_Electrophilicity_ev 3.1381847235932874

OPENEYE_Name 1-cyclopentyl-~{N}-[(1~{S})-1-[2-[(1~{R})-3,3-difluoro-1-piperidyl]ethyl]-3-oxo-3-(1~{H}-tetrazol-5-ylamino)propyl]-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide

SMILES c1ccc(c(c1)c2cc(nn2C3CCCC3)C(=O)NC(CC(=O)Nc4nnn[nH]4)CCN5CCCC(C5)(F)F)C(F)(F)F

Canonical_SMILES O=C(Nc1nnn[nH]1)C[C@@H](NC(=O)c1nn(c(c1)c1ccccc1C(F)(F)F)C1CCCC1)CCN1CCCC(C1)(F)F

InChI 1/C27H32F5N9O2/c28-26(29)11-5-12-40(16-26)13-10-17(14-23(42)34-25-35-38-39-36-25)33-24(43)21-15-22(41(37-21)18-6-1-2-7-18)19-8-3-4-9-20(19)27(30,31)32/h3-4,8-9,15,17-18H,1-2,5-7,10-14,16H2,(H,33,43)(H2,34,35,36,38,39,42)/f/h33-35H

InChI_3D 1S/C27H32F5N9O2/c28-26(29)11-5-12-40(16-26)13-10-17(14-23(42)34-25-35-38-39-36-25)33-24(43)21-15-22(41(37-21)18-6-1-2-7-18)19-8-3-4-9-20(19)27(30,31)32/h3-4,8-9,15,17-18H,1-2,5-7,10-14,16H2,(H,33,43)(H2,34,35,36,38,39,42)/t17-/m0/s1

AuxInfo 1/1/N:13,14,1,2,15,16,17,3,4,24,18,19,25,23,5,20,26,21,6,7,9,8,12,11,10,22,27,39,40,41,42,43,36,35,29,32,28,30,31,34,33,38,37/E:(1,2)(6,7)(28,29)(30,31,32)(35,36)(38,39)/F:13,14,1,2,15,16,17,3,4,24,18,19,25,23,5,20,26,21,6,7,9,8,12,11,10,22,27,39,40,41,42,43,36,35,32,29,28,31,30,34,33,38,37/E:(1,2)(6,7)(28,29)(30,31,32)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOFFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;d5s6;s5;;s9;;;s13;;s13;s14;s15;s15;;s16s17;s18s20;s12;;s24;s23s24;s7;d9;d10;s29;d30;s10s31;s8s21s28;s19s20s25;s10s12;s11s26;d11;d12;s22;s22;s27;s27;s27;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s23;s23;s24;s24;s25;s25;s26;s32;s35;s36;/rC:7.1779,4.1649,0;7.0776,3.1699,0;6.3698,4.7539,0;6.1598,2.7598,0;3.0853,5.0657,0;5.452,4.3439,0;5.3424,3.3447,0;4.0379,5.3748,0;2.5,5.8764,0;-3.5,4.1444,0;1.5,5.8764,0;-2,5.0104,0;5.2919,9.0114,0;6.2716,8.803,0;-.8675,.4975,0;4.7891,8.1454,0;6.3745,7.8039,0;;-.8675,1.5027,0;.8675,1.5027,0;5.4584,7.4024,0;.8675,.4975,0;-1,5.0104,0;0,4.0104,0;0,3.0104,0;0,5.0104,0;4.4294,2.9368,0;3.0856,6.6875,0;-4.0853,4.9552,0;-5.0379,4.6462,0;-5.0407,3.6445,0;-4.0855,3.3332,0;4.0407,6.3763,0;0,2.0104,0;-2.5,4.1444,0;1,5.0104,0;1,6.7425,0;-2.5,5.8764,0;1.8525,.6702,0;1.2077,-.4429,0;4.8373,2.0238,0;4.0214,3.8498,0;3.5164,2.5288,0;7.6344,4.3688,0;7.4829,2.8771,0;6.4221,5.2512,0;6.1097,2.2623,0;2.93,4.5904,0;5.4468,9.4868,0;4.8354,9.2156,0;6.7716,8.8023,0;6.3242,9.3002,0;-1.0376,.0273,0;-1.36,.5838,0;4.385,8.4399,0;4.4542,7.7741,0;6.5268,7.3276,0;6.8639,7.9062,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;5.7067,6.9684,0;-1,5.5104,0;-1,4.5104,0;-.5,4.0104,0;.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;0,5.5104,0;-3.9305,2.8578,0;-2.25,3.7114,0;1.25,4.5774,0;

Duplicates CHEMBL5191719_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191719_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191719_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191719_t0.sdf

Formula	C₂₇H₃₂F₅N₉O₂
MW	609.61
InChIKey	YCKUNACEAHBTMG-WWXRYIHZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	43
Number_Rings	5
Number_Bonds	79
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	11
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	4.43
logP	4.8473
PSA	133.72
MR	148.9
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-212.69564
PM7_Total_Energy_ev	-8342.01201
PM7_Electronic_Energy_ev	-85473.61841
PM7_Dipole_Debye	1.80441
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.095
PM7_LUMO_Energy_ev	-0.991
PM7_COSMO_Area_square_ang	491.54
PM7_COSMO_Volue_cubic_ang	708.88
PM7_Electron_Affinity_ev	0.991
PM7_Ionization_Energy_ev	9.095
PM7_Energy_Gap_ev	8.104
PM7_Global_Hardness_ev	4.052
PM7_Global_Softness_ev	0.24679170779861798
PM7_Chemical_Potential_ev	-5.043
PM7_Electronigativity_ev	5.043
PM7_Back_Donation_Energy_ev	-1.013
PM7_Electrophilicity_ev	3.1381847235932874
OPENEYE_Name	1-cyclopentyl-~{N}-[(1~{S})-1-[2-[(1~{R})-3,3-difluoro-1-piperidyl]ethyl]-3-oxo-3-(1~{H}-tetrazol-5-ylamino)propyl]-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
SMILES	c1ccc(c(c1)c2cc(nn2C3CCCC3)C(=O)NC(CC(=O)Nc4nnn[nH]4)CCN5CCCC(C5)(F)F)C(F)(F)F
Canonical_SMILES	O=C(Nc1nnn[nH]1)C[C@@H](NC(=O)c1nn(c(c1)c1ccccc1C(F)(F)F)C1CCCC1)CCN1CCCC(C1)(F)F
InChI	1/C27H32F5N9O2/c28-26(29)11-5-12-40(16-26)13-10-17(14-23(42)34-25-35-38-39-36-25)33-24(43)21-15-22(41(37-21)18-6-1-2-7-18)19-8-3-4-9-20(19)27(30,31)32/h3-4,8-9,15,17-18H,1-2,5-7,10-14,16H2,(H,33,43)(H2,34,35,36,38,39,42)/f/h33-35H
InChI_3D	1S/C27H32F5N9O2/c28-26(29)11-5-12-40(16-26)13-10-17(14-23(42)34-25-35-38-39-36-25)33-24(43)21-15-22(41(37-21)18-6-1-2-7-18)19-8-3-4-9-20(19)27(30,31)32/h3-4,8-9,15,17-18H,1-2,5-7,10-14,16H2,(H,33,43)(H2,34,35,36,38,39,42)/t17-/m0/s1
AuxInfo	1/1/N:13,14,1,2,15,16,17,3,4,24,18,19,25,23,5,20,26,21,6,7,9,8,12,11,10,22,27,39,40,41,42,43,36,35,29,32,28,30,31,34,33,38,37/E:(1,2)(6,7)(28,29)(30,31,32)(35,36)(38,39)/F:13,14,1,2,15,16,17,3,4,24,18,19,25,23,5,20,26,21,6,7,9,8,12,11,10,22,27,39,40,41,42,43,36,35,32,29,28,31,30,34,33,38,37/E:(1,2)(6,7)(28,29)(30,31,32)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOFFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;d5s6;s5;;s9;;;s13;;s13;s14;s15;s15;;s16s17;s18s20;s12;;s24;s23s24;s7;d9;d10;s29;d30;s10s31;s8s21s28;s19s20s25;s10s12;s11s26;d11;d12;s22;s22;s27;s27;s27;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s23;s23;s24;s24;s25;s25;s26;s32;s35;s36;/rC:7.1779,4.1649,0;7.0776,3.1699,0;6.3698,4.7539,0;6.1598,2.7598,0;3.0853,5.0657,0;5.452,4.3439,0;5.3424,3.3447,0;4.0379,5.3748,0;2.5,5.8764,0;-3.5,4.1444,0;1.5,5.8764,0;-2,5.0104,0;5.2919,9.0114,0;6.2716,8.803,0;-.8675,.4975,0;4.7891,8.1454,0;6.3745,7.8039,0;;-.8675,1.5027,0;.8675,1.5027,0;5.4584,7.4024,0;.8675,.4975,0;-1,5.0104,0;0,4.0104,0;0,3.0104,0;0,5.0104,0;4.4294,2.9368,0;3.0856,6.6875,0;-4.0853,4.9552,0;-5.0379,4.6462,0;-5.0407,3.6445,0;-4.0855,3.3332,0;4.0407,6.3763,0;0,2.0104,0;-2.5,4.1444,0;1,5.0104,0;1,6.7425,0;-2.5,5.8764,0;1.8525,.6702,0;1.2077,-.4429,0;4.8373,2.0238,0;4.0214,3.8498,0;3.5164,2.5288,0;7.6344,4.3688,0;7.4829,2.8771,0;6.4221,5.2512,0;6.1097,2.2623,0;2.93,4.5904,0;5.4468,9.4868,0;4.8354,9.2156,0;6.7716,8.8023,0;6.3242,9.3002,0;-1.0376,.0273,0;-1.36,.5838,0;4.385,8.4399,0;4.4542,7.7741,0;6.5268,7.3276,0;6.8639,7.9062,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;5.7067,6.9684,0;-1,5.5104,0;-1,4.5104,0;-.5,4.0104,0;.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;0,5.5104,0;-3.9305,2.8578,0;-2.25,3.7114,0;1.25,4.5774,0;
Duplicates	CHEMBL5191719_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191719_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191719_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191719_t0.sdf