CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190303_p7 (2532503)

Formula C₃₂H₃₄FN₃O₄

MW 543.64

InChIKey JWIJJYSOXZQGQL-ACIDLTHQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 79

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.92

logP 5.5826

PSA 78.02

MR 155.816

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -23.85882

PM7_Total_Energy_ev -6589.80127

PM7_Electronic_Energy_ev -64428.82622

PM7_Dipole_Debye 63.47541

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.768

PM7_LUMO_Energy_ev -2.388

PM7_COSMO_Area_square_ang 529.72

PM7_COSMO_Volue_cubic_ang 679.6

PM7_Electron_Affinity_ev 2.388

PM7_Ionization_Energy_ev 5.768

PM7_Energy_Gap_ev 3.38

PM7_Global_Hardness_ev 1.69

PM7_Global_Softness_ev 0.591715976331361

PM7_Chemical_Potential_ev -4.078

PM7_Electronigativity_ev 4.078

PM7_Back_Donation_Energy_ev -0.4225

PM7_Electrophilicity_ev 4.920143195266272

OPENEYE_Name 3-[4-[[4-[[(5~{R})-3-[(2-fluorophenyl)methoxymethyl]-1-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-ium-5-yl]methyl]phenyl]methoxy]phenyl]propanoate

SMILES c1ccc(c(c1)COCc2c3c(n(n2)C)CC[NH+](C3)Cc4ccc(cc4)COc5ccc(cc5)CCC(=O)[O-])F

Canonical_SMILES OC(=O)CCc1ccc(cc1)OCc1ccc(cc1)C[N@H+]1CCc2c(C1)c(COCc1ccccc1F)nn2C

InChI 1/C32H34FN3O4/c1-35-31-16-17-36(19-28(31)30(34-35)22-39-21-26-4-2-3-5-29(26)33)18-24-6-8-25(9-7-24)20-40-27-13-10-23(11-14-27)12-15-32(37)38/h2-11,13-14H,12,15-22H2,1H3,(H,37,38)/f/h36H

InChI_3D 1S/C32H34FN3O4/c1-35-31-16-17-36(19-28(31)30(34-35)22-39-21-26-4-2-3-5-29(26)33)18-24-6-8-25(9-7-24)20-40-27-13-10-23(11-14-27)12-15-32(37)38/h2-11,13-14H,12,15-22H2,1H3,(H,37,38)/p+1

AuxInfo 1/1/N:26,1,2,3,12,4,5,6,7,8,9,27,10,11,32,24,25,28,23,29,30,31,14,15,16,17,18,13,19,21,20,22,40,33,34,35,36,37,39,38/E:(6,7)(8,9)(10,11)(13,14)(37,38)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OO-OOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;;;d8;s9;s2;;s8d9;s4d5;s6d7;d3;s10d11;d12s17;d13;s13;;s13;s20;s24;;s14;s15;s16;s17;s21;s22s27;d21;s20s26s33;s23s25s28;d22;s22;s18s29;s30s31;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s35;/rC:5.2225,-6.2799,0;4.5577,-7.0269,0;4.9135,-5.3288,0;-.2893,-4.3547,0;-1.9207,-3.7643,0;-.6313,-5.2999,0;-2.2628,-4.7096,0;-4.9265,-6.9498,0;-4.622,-8.6578,0;-3.9369,-6.7734,0;-3.6324,-8.4814,0;3.5739,-6.8208,0;1.736,-1.0071,0;-5.264,-7.8911,0;-.9357,-3.5917,0;-1.6198,-5.4821,0;3.9297,-5.1227,0;-3.2848,-7.5383,0;3.2549,-5.8676,0;1.736,0,0;2.6938,-1.3184,0;-8.2174,-8.4176,0;.868,-1.5037,0;.868,.5079,0;;3.2346,1.9753,0;-6.2485,-8.0666,0;-.5955,-2.6514,0;-1.9601,-6.4225,0;3.6207,-4.1716,0;3.0028,-2.2695,0;-7.233,-8.2421,0;3.2858,-.5036,0;2.6938,.311,0;0,-1.0058,0;-8.8617,-7.6527,0;-8.5577,-9.3579,0;-2.3003,-7.3628,0;3.3117,-3.2205,0;2.2761,-5.6626,0;5.7119,-6.3824,0;4.7143,-7.5018,0;5.2475,-4.9568,0;.2028,-4.2662,0;-2.2423,-3.3815,0;-.3081,-5.6814,0;-2.7553,-4.7959,0;-5.2491,-6.5678,0;-4.7928,-9.1277,0;-3.7681,-6.3027,0;-3.3114,-8.8648,0;3.2415,-7.1943,0;1.1887,-1.8873,0;.5468,-1.8869,0;.5459,.8903,0;1.1901,.8903,0;-.4922,-.0878,0;-.1728,.4692,0;2.7591,2.1299,0;3.7102,1.8208,0;3.3892,2.4509,0;-6.1607,-8.5588,0;-6.3362,-7.5743,0;-1.0656,-2.4812,0;-.1253,-2.8215,0;-1.4899,-6.5926,0;-2.4302,-6.2523,0;3.1452,-4.3261,0;4.0962,-4.0171,0;3.4783,-2.115,0;2.5272,-2.424,0;-7.3207,-7.7498,0;-7.1452,-8.7343,0;-.4925,-.9194,0;

Duplicates CHEMBL5190303_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190303_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190303_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190303_p7.sdf

Formula	C₃₂H₃₄FN₃O₄
MW	543.64
InChIKey	JWIJJYSOXZQGQL-ACIDLTHQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	79
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.92
logP	5.5826
PSA	78.02
MR	155.816
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-23.85882
PM7_Total_Energy_ev	-6589.80127
PM7_Electronic_Energy_ev	-64428.82622
PM7_Dipole_Debye	63.47541
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.768
PM7_LUMO_Energy_ev	-2.388
PM7_COSMO_Area_square_ang	529.72
PM7_COSMO_Volue_cubic_ang	679.6
PM7_Electron_Affinity_ev	2.388
PM7_Ionization_Energy_ev	5.768
PM7_Energy_Gap_ev	3.38
PM7_Global_Hardness_ev	1.69
PM7_Global_Softness_ev	0.591715976331361
PM7_Chemical_Potential_ev	-4.078
PM7_Electronigativity_ev	4.078
PM7_Back_Donation_Energy_ev	-0.4225
PM7_Electrophilicity_ev	4.920143195266272
OPENEYE_Name	3-[4-[[4-[[(5~{R})-3-[(2-fluorophenyl)methoxymethyl]-1-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-ium-5-yl]methyl]phenyl]methoxy]phenyl]propanoate
SMILES	c1ccc(c(c1)COCc2c3c(n(n2)C)CC[NH+](C3)Cc4ccc(cc4)COc5ccc(cc5)CCC(=O)[O-])F
Canonical_SMILES	OC(=O)CCc1ccc(cc1)OCc1ccc(cc1)C[N@H+]1CCc2c(C1)c(COCc1ccccc1F)nn2C
InChI	1/C32H34FN3O4/c1-35-31-16-17-36(19-28(31)30(34-35)22-39-21-26-4-2-3-5-29(26)33)18-24-6-8-25(9-7-24)20-40-27-13-10-23(11-14-27)12-15-32(37)38/h2-11,13-14H,12,15-22H2,1H3,(H,37,38)/f/h36H
InChI_3D	1S/C32H34FN3O4/c1-35-31-16-17-36(19-28(31)30(34-35)22-39-21-26-4-2-3-5-29(26)33)18-24-6-8-25(9-7-24)20-40-27-13-10-23(11-14-27)12-15-32(37)38/h2-11,13-14H,12,15-22H2,1H3,(H,37,38)/p+1
AuxInfo	1/1/N:26,1,2,3,12,4,5,6,7,8,9,27,10,11,32,24,25,28,23,29,30,31,14,15,16,17,18,13,19,21,20,22,40,33,34,35,36,37,39,38/E:(6,7)(8,9)(10,11)(13,14)(37,38)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OO-OOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;;;d8;s9;s2;;s8d9;s4d5;s6d7;d3;s10d11;d12s17;d13;s13;;s13;s20;s24;;s14;s15;s16;s17;s21;s22s27;d21;s20s26s33;s23s25s28;d22;s22;s18s29;s30s31;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s35;/rC:5.2225,-6.2799,0;4.5577,-7.0269,0;4.9135,-5.3288,0;-.2893,-4.3547,0;-1.9207,-3.7643,0;-.6313,-5.2999,0;-2.2628,-4.7096,0;-4.9265,-6.9498,0;-4.622,-8.6578,0;-3.9369,-6.7734,0;-3.6324,-8.4814,0;3.5739,-6.8208,0;1.736,-1.0071,0;-5.264,-7.8911,0;-.9357,-3.5917,0;-1.6198,-5.4821,0;3.9297,-5.1227,0;-3.2848,-7.5383,0;3.2549,-5.8676,0;1.736,0,0;2.6938,-1.3184,0;-8.2174,-8.4176,0;.868,-1.5037,0;.868,.5079,0;;3.2346,1.9753,0;-6.2485,-8.0666,0;-.5955,-2.6514,0;-1.9601,-6.4225,0;3.6207,-4.1716,0;3.0028,-2.2695,0;-7.233,-8.2421,0;3.2858,-.5036,0;2.6938,.311,0;0,-1.0058,0;-8.8617,-7.6527,0;-8.5577,-9.3579,0;-2.3003,-7.3628,0;3.3117,-3.2205,0;2.2761,-5.6626,0;5.7119,-6.3824,0;4.7143,-7.5018,0;5.2475,-4.9568,0;.2028,-4.2662,0;-2.2423,-3.3815,0;-.3081,-5.6814,0;-2.7553,-4.7959,0;-5.2491,-6.5678,0;-4.7928,-9.1277,0;-3.7681,-6.3027,0;-3.3114,-8.8648,0;3.2415,-7.1943,0;1.1887,-1.8873,0;.5468,-1.8869,0;.5459,.8903,0;1.1901,.8903,0;-.4922,-.0878,0;-.1728,.4692,0;2.7591,2.1299,0;3.7102,1.8208,0;3.3892,2.4509,0;-6.1607,-8.5588,0;-6.3362,-7.5743,0;-1.0656,-2.4812,0;-.1253,-2.8215,0;-1.4899,-6.5926,0;-2.4302,-6.2523,0;3.1452,-4.3261,0;4.0962,-4.0171,0;3.4783,-2.115,0;2.5272,-2.424,0;-7.3207,-7.7498,0;-7.1452,-8.7343,0;-.4925,-.9194,0;
Duplicates	CHEMBL5190303_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190303_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190303_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190303_p7.sdf