CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196764_p7 (2539590)

Formula C₃₁H₄₂F₄N₅O₃

MW 608.7

InChIKey BYIWZHCUVXONNO-MWUQWPQSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 85

Number_Heavy_Atoms 43

Number_Rings 5

Number_Bonds 89

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.75

logP 6.7125

PSA 89.69

MR 159.522

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -140.48752

PM7_Total_Energy_ev -8048.46509

PM7_Electronic_Energy_ev -83201.9305

PM7_Dipole_Debye 14.21969

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.559

PM7_LUMO_Energy_ev -3.105

PM7_COSMO_Area_square_ang 575.35

PM7_COSMO_Volue_cubic_ang 746.33

PM7_Electron_Affinity_ev 3.105

PM7_Ionization_Energy_ev 11.559

PM7_Energy_Gap_ev 8.454

PM7_Global_Hardness_ev 4.227

PM7_Global_Softness_ev 0.2365744026496333

PM7_Chemical_Potential_ev -7.332

PM7_Electronigativity_ev 7.332

PM7_Back_Donation_Energy_ev -1.05675

PM7_Electrophilicity_ev 6.35890986515259

OPENEYE_Name ~{N}-[(1~{S})-3-(cyclobutylamino)-3-oxo-1-(2-piperidin-1-ium-1-ylethyl)propyl]-1-cyclopentyl-5-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]pyrazole-3-carboxamide

SMILES c1cc(cc(c1c2cc(nn2C3CCCC3)C(=O)NC(CC(=O)NC4CCC4)CC[NH+]5CCCCC5)OCC(F)(F)F)F

Canonical_SMILES O=C(NC1CCC1)C[C@@H](NC(=O)c1cc(n(n1)C1CCCC1)c1ccc(cc1OCC(F)(F)F)F)CC[NH+]1CCCCC1

InChI 1/C31H41F4N5O3/c32-21-11-12-25(28(17-21)43-20-31(33,34)35)27-19-26(38-40(27)24-9-2-3-10-24)30(42)37-23(13-16-39-14-4-1-5-15-39)18-29(41)36-22-7-6-8-22/h11-12,17,19,22-24H,1-10,13-16,18,20H2,(H,36,41)(H,37,42)/p+1/fC31H42F4N5O3/h36-37,39H/q+1

InChI_3D 1S/C31H41F4N5O3/c32-21-11-12-25(28(17-21)43-20-31(33,34)35)27-19-26(38-40(27)24-9-2-3-10-24)30(42)37-23(13-16-39-14-4-1-5-15-39)18-29(41)36-22-7-6-8-22/h11-12,17,19,22-24H,1-10,13-16,18,20H2,(H,36,41)(H,37,42)/p+1/t23-/m0/s1

AuxInfo 1/1/N:14,12,13,16,17,15,20,21,18,19,2,1,27,22,23,28,3,26,4,29,7,25,30,24,5,9,8,6,11,10,31,40,41,42,43,36,35,32,34,33,38,37,39/E:(2,3)(4,5)(7,8)(9,10)(14,15)(33,34,35)/F:m/E:m/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOOFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s3d5;s2d3;d4s5;s4;s9;;;s12;;;s14;s14;s12;s13;s15;s15;s16;s17;s18s19;s20s21;s11;;s27;;s26s27;s29;d9;s8s24s32;s22s23s28;s10s30;s11s25;d10;d11;s6s29;s7;s31;s31;s31;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s35;s36;s34;/rC:1.8702,8.7289,0;2.873,8.7994,0;2.9946,7.0687,0;-.0922,6.9084,0;1.4348,7.8287,0;1.9919,6.9982,0;3.4402,7.9696,0;.4372,7.7586,0;-1.0621,7.1514,0;-1.8269,6.5071,0;-3.7047,6.4079,0;-.9468,11.3477,0;-.0633,11.8196,0;;-5.213,8.4061,0;-.8675,.4975,0;.8675,.4975,0;-.7734,10.3615,0;.6592,11.1218,0;-4.5687,7.6414,0;-5.9777,7.7618,0;-.8675,1.5027,0;.8675,1.5027,0;.2172,10.2245,0;-5.3334,6.9971,0;-3.0604,5.6431,0;-1.7718,4.1135,0;-1.1275,3.3488,0;2.1108,5.2702,0;-2.4161,4.8783,0;2.6691,4.4406,0;-1.1369,8.149,0;-.2059,8.5264,0;0,2.0104,0;-1.6513,5.5226,0;-4.6892,6.2323,0;-2.7673,6.8472,0;-3.3645,7.3482,0;1.5525,6.0999,0;4.4378,8.0397,0;3.4987,4.9989,0;1.8394,3.8823,0;3.2273,3.6109,0;1.5899,9.1429,0;3.0907,9.2495,0;3.2731,6.6534,0;.0953,6.4449,0;-1.1346,11.8111,0;-1.4274,11.2098,0;.3196,12.1412,0;-.3434,12.2338,0;.321,-.3833,0;-.321,-.3833,0;-5.5351,8.7885,0;-4.8306,8.7283,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.2722,10.3264,0;-.7902,9.8618,0;1.0825,10.8557,0;.9676,11.5153,0;-4.1863,7.9635,0;-4.2465,7.259,0;-6.3601,7.4397,0;-6.2999,8.1442,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.6867,10.0526,0;-5.7158,6.6749,0;-3.4428,5.321,0;-2.678,5.9652,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-.7451,3.6709,0;-1.5099,3.0266,0;1.696,4.9911,0;2.5256,5.5494,0;-2.7985,4.5562,0;-1.1811,5.3525,0;-4.8592,5.7621,0;.3221,2.3928,0;

Duplicates CHEMBL5196764_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196764_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196764_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196764_p7.sdf

Formula	C₃₁H₄₂F₄N₅O₃
MW	608.7
InChIKey	BYIWZHCUVXONNO-MWUQWPQSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	85
Number_Heavy_Atoms	43
Number_Rings	5
Number_Bonds	89
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.75
logP	6.7125
PSA	89.69
MR	159.522
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-140.48752
PM7_Total_Energy_ev	-8048.46509
PM7_Electronic_Energy_ev	-83201.9305
PM7_Dipole_Debye	14.21969
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.559
PM7_LUMO_Energy_ev	-3.105
PM7_COSMO_Area_square_ang	575.35
PM7_COSMO_Volue_cubic_ang	746.33
PM7_Electron_Affinity_ev	3.105
PM7_Ionization_Energy_ev	11.559
PM7_Energy_Gap_ev	8.454
PM7_Global_Hardness_ev	4.227
PM7_Global_Softness_ev	0.2365744026496333
PM7_Chemical_Potential_ev	-7.332
PM7_Electronigativity_ev	7.332
PM7_Back_Donation_Energy_ev	-1.05675
PM7_Electrophilicity_ev	6.35890986515259
OPENEYE_Name	~{N}-[(1~{S})-3-(cyclobutylamino)-3-oxo-1-(2-piperidin-1-ium-1-ylethyl)propyl]-1-cyclopentyl-5-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]pyrazole-3-carboxamide
SMILES	c1cc(cc(c1c2cc(nn2C3CCCC3)C(=O)NC(CC(=O)NC4CCC4)CC[NH+]5CCCCC5)OCC(F)(F)F)F
Canonical_SMILES	O=C(NC1CCC1)C[C@@H](NC(=O)c1cc(n(n1)C1CCCC1)c1ccc(cc1OCC(F)(F)F)F)CC[NH+]1CCCCC1
InChI	1/C31H41F4N5O3/c32-21-11-12-25(28(17-21)43-20-31(33,34)35)27-19-26(38-40(27)24-9-2-3-10-24)30(42)37-23(13-16-39-14-4-1-5-15-39)18-29(41)36-22-7-6-8-22/h11-12,17,19,22-24H,1-10,13-16,18,20H2,(H,36,41)(H,37,42)/p+1/fC31H42F4N5O3/h36-37,39H/q+1
InChI_3D	1S/C31H41F4N5O3/c32-21-11-12-25(28(17-21)43-20-31(33,34)35)27-19-26(38-40(27)24-9-2-3-10-24)30(42)37-23(13-16-39-14-4-1-5-15-39)18-29(41)36-22-7-6-8-22/h11-12,17,19,22-24H,1-10,13-16,18,20H2,(H,36,41)(H,37,42)/p+1/t23-/m0/s1
AuxInfo	1/1/N:14,12,13,16,17,15,20,21,18,19,2,1,27,22,23,28,3,26,4,29,7,25,30,24,5,9,8,6,11,10,31,40,41,42,43,36,35,32,34,33,38,37,39/E:(2,3)(4,5)(7,8)(9,10)(14,15)(33,34,35)/F:m/E:m/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOOFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s3d5;s2d3;d4s5;s4;s9;;;s12;;;s14;s14;s12;s13;s15;s15;s16;s17;s18s19;s20s21;s11;;s27;;s26s27;s29;d9;s8s24s32;s22s23s28;s10s30;s11s25;d10;d11;s6s29;s7;s31;s31;s31;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s35;s36;s34;/rC:1.8702,8.7289,0;2.873,8.7994,0;2.9946,7.0687,0;-.0922,6.9084,0;1.4348,7.8287,0;1.9919,6.9982,0;3.4402,7.9696,0;.4372,7.7586,0;-1.0621,7.1514,0;-1.8269,6.5071,0;-3.7047,6.4079,0;-.9468,11.3477,0;-.0633,11.8196,0;;-5.213,8.4061,0;-.8675,.4975,0;.8675,.4975,0;-.7734,10.3615,0;.6592,11.1218,0;-4.5687,7.6414,0;-5.9777,7.7618,0;-.8675,1.5027,0;.8675,1.5027,0;.2172,10.2245,0;-5.3334,6.9971,0;-3.0604,5.6431,0;-1.7718,4.1135,0;-1.1275,3.3488,0;2.1108,5.2702,0;-2.4161,4.8783,0;2.6691,4.4406,0;-1.1369,8.149,0;-.2059,8.5264,0;0,2.0104,0;-1.6513,5.5226,0;-4.6892,6.2323,0;-2.7673,6.8472,0;-3.3645,7.3482,0;1.5525,6.0999,0;4.4378,8.0397,0;3.4987,4.9989,0;1.8394,3.8823,0;3.2273,3.6109,0;1.5899,9.1429,0;3.0907,9.2495,0;3.2731,6.6534,0;.0953,6.4449,0;-1.1346,11.8111,0;-1.4274,11.2098,0;.3196,12.1412,0;-.3434,12.2338,0;.321,-.3833,0;-.321,-.3833,0;-5.5351,8.7885,0;-4.8306,8.7283,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.2722,10.3264,0;-.7902,9.8618,0;1.0825,10.8557,0;.9676,11.5153,0;-4.1863,7.9635,0;-4.2465,7.259,0;-6.3601,7.4397,0;-6.2999,8.1442,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.6867,10.0526,0;-5.7158,6.6749,0;-3.4428,5.321,0;-2.678,5.9652,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-.7451,3.6709,0;-1.5099,3.0266,0;1.696,4.9911,0;2.5256,5.5494,0;-2.7985,4.5562,0;-1.1811,5.3525,0;-4.8592,5.7621,0;.3221,2.3928,0;
Duplicates	CHEMBL5196764_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196764_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196764_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196764_p7.sdf