CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190303_p0 (2532502)

Formula C₃₂H₃₄FN₃O₄

MW 543.64

InChIKey JWIJJYSOXZQGQL-YLHGWYNBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 78

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 1

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 4.21

logP 5.3684

PSA 76.82

MR 154.853

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.29814

PM7_Total_Energy_ev -6592.99518

PM7_Electronic_Energy_ev -62882.06135

PM7_Dipole_Debye 5.78958

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.639

PM7_LUMO_Energy_ev -0.046

PM7_COSMO_Area_square_ang 536.91

PM7_COSMO_Volue_cubic_ang 672.98

PM7_Electron_Affinity_ev 0.046

PM7_Ionization_Energy_ev 8.639

PM7_Energy_Gap_ev 8.593

PM7_Global_Hardness_ev 4.2965

PM7_Global_Softness_ev 0.2327475852438031

PM7_Chemical_Potential_ev -4.3425

PM7_Electronigativity_ev 4.3425

PM7_Back_Donation_Energy_ev -1.074125

PM7_Electrophilicity_ev 2.194496246945188

OPENEYE_Name 3-[4-[[4-[[(5~{R})-3-[(2-fluorophenyl)methoxymethyl]-1-methyl-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-5-yl]methyl]phenyl]methoxy]phenyl]propanoic acid

SMILES c1ccc(c(c1)COCc2c3c(n(n2)C)CCN(C3)Cc4ccc(cc4)COc5ccc(cc5)CCC(=O)O)F

Canonical_SMILES OC(=O)CCc1ccc(cc1)OCc1ccc(cc1)CN1CCc2c(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/h37H

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)

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:26,1,2,3,12,4,5,6,7,8,9,27,10,11,32,24,25,28,23,29,30,31,14,15,16,17,18,13,19,21,20,22,40,33,34,35,37,36,39,38/E:(6,7)(8,9)(10,11)(13,14)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s37;/rC:5.2225,-6.2799,0;4.5577,-7.0269,0;4.9135,-5.3288,0;-1.7263,-3.0082,0;-2.5959,-1.5069,0;-2.5962,-3.5121,0;-3.4658,-2.0107,0;-6.9462,-2.013,0;-7.8116,-3.5168,0;-6.075,-2.5144,0;-6.9404,-4.0182,0;3.5739,-6.8208,0;1.736,-1.0071,0;-7.8101,-2.5168,0;-1.7306,-2.0082,0;-3.4703,-3.0159,0;3.9297,-5.1227,0;-6.0677,-3.5195,0;3.2549,-5.8676,0;1.736,0,0;2.6938,-1.3184,0;-10.4103,-1.0204,0;.868,-1.5037,0;.868,.5079,0;;3.2346,1.9753,0;-8.6769,-2.018,0;-.8653,-1.507,0;-4.3356,-3.5171,0;3.6207,-4.1716,0;3.0028,-2.2695,0;-9.5436,-1.5192,0;3.2858,-.5036,0;2.6938,.311,0;0,-1.0058,0;-10.4117,-.0204,0;-11.2756,-1.5216,0;-5.2009,-4.0183,0;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;-1.2926,-3.257,0;-2.5959,-1.0069,0;-2.594,-4.0121,0;-3.8984,-1.7601,0;-6.9477,-1.513,0;-8.2447,-3.7668,0;-5.6431,-2.2625,0;-6.9412,-4.5182,0;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;-8.9262,-2.4513,0;-8.4275,-1.5846,0;-1.1159,-1.0744,0;-.6147,-1.9397,0;-4.085,-3.9497,0;-4.5862,-3.0844,0;3.1452,-4.3261,0;4.0962,-4.0171,0;3.4783,-2.115,0;2.5272,-2.424,0;-9.2942,-1.0858,0;-9.793,-1.9525,0;-11.709,-1.2722,0;

Duplicates CHEMBL5190303_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190303_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190303_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190303_p0.sdf

Formula	C₃₂H₃₄FN₃O₄
MW	543.64
InChIKey	JWIJJYSOXZQGQL-YLHGWYNBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	78
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	1
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	4.21
logP	5.3684
PSA	76.82
MR	154.853
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.29814
PM7_Total_Energy_ev	-6592.99518
PM7_Electronic_Energy_ev	-62882.06135
PM7_Dipole_Debye	5.78958
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.639
PM7_LUMO_Energy_ev	-0.046
PM7_COSMO_Area_square_ang	536.91
PM7_COSMO_Volue_cubic_ang	672.98
PM7_Electron_Affinity_ev	0.046
PM7_Ionization_Energy_ev	8.639
PM7_Energy_Gap_ev	8.593
PM7_Global_Hardness_ev	4.2965
PM7_Global_Softness_ev	0.2327475852438031
PM7_Chemical_Potential_ev	-4.3425
PM7_Electronigativity_ev	4.3425
PM7_Back_Donation_Energy_ev	-1.074125
PM7_Electrophilicity_ev	2.194496246945188
OPENEYE_Name	3-[4-[[4-[[(5~{R})-3-[(2-fluorophenyl)methoxymethyl]-1-methyl-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-5-yl]methyl]phenyl]methoxy]phenyl]propanoic acid
SMILES	c1ccc(c(c1)COCc2c3c(n(n2)C)CCN(C3)Cc4ccc(cc4)COc5ccc(cc5)CCC(=O)O)F
Canonical_SMILES	OC(=O)CCc1ccc(cc1)OCc1ccc(cc1)CN1CCc2c(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/h37H
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)
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:26,1,2,3,12,4,5,6,7,8,9,27,10,11,32,24,25,28,23,29,30,31,14,15,16,17,18,13,19,21,20,22,40,33,34,35,37,36,39,38/E:(6,7)(8,9)(10,11)(13,14)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s37;/rC:5.2225,-6.2799,0;4.5577,-7.0269,0;4.9135,-5.3288,0;-1.7263,-3.0082,0;-2.5959,-1.5069,0;-2.5962,-3.5121,0;-3.4658,-2.0107,0;-6.9462,-2.013,0;-7.8116,-3.5168,0;-6.075,-2.5144,0;-6.9404,-4.0182,0;3.5739,-6.8208,0;1.736,-1.0071,0;-7.8101,-2.5168,0;-1.7306,-2.0082,0;-3.4703,-3.0159,0;3.9297,-5.1227,0;-6.0677,-3.5195,0;3.2549,-5.8676,0;1.736,0,0;2.6938,-1.3184,0;-10.4103,-1.0204,0;.868,-1.5037,0;.868,.5079,0;;3.2346,1.9753,0;-8.6769,-2.018,0;-.8653,-1.507,0;-4.3356,-3.5171,0;3.6207,-4.1716,0;3.0028,-2.2695,0;-9.5436,-1.5192,0;3.2858,-.5036,0;2.6938,.311,0;0,-1.0058,0;-10.4117,-.0204,0;-11.2756,-1.5216,0;-5.2009,-4.0183,0;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;-1.2926,-3.257,0;-2.5959,-1.0069,0;-2.594,-4.0121,0;-3.8984,-1.7601,0;-6.9477,-1.513,0;-8.2447,-3.7668,0;-5.6431,-2.2625,0;-6.9412,-4.5182,0;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;-8.9262,-2.4513,0;-8.4275,-1.5846,0;-1.1159,-1.0744,0;-.6147,-1.9397,0;-4.085,-3.9497,0;-4.5862,-3.0844,0;3.1452,-4.3261,0;4.0962,-4.0171,0;3.4783,-2.115,0;2.5272,-2.424,0;-9.2942,-1.0858,0;-9.793,-1.9525,0;-11.709,-1.2722,0;
Duplicates	CHEMBL5190303_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190303_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190303_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190303_p0.sdf