CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102182_p7 (2340)

Formula C₂₇H₂₈FN₄O

MW 443.54

InChIKey KSMURUARAUFRFH-WNGXUOAUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 65

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.18

logP 5.6015

PSA 62.22

MR 134.221

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 143.3061

PM7_Total_Energy_ev -5193.4629

PM7_Electronic_Energy_ev -44943.86466

PM7_Dipole_Debye 15.652

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.122

PM7_LUMO_Energy_ev -3.373

PM7_COSMO_Area_square_ang 470.54

PM7_COSMO_Volue_cubic_ang 537.99

PM7_Electron_Affinity_ev 3.373

PM7_Ionization_Energy_ev 11.122

PM7_Energy_Gap_ev 7.749

PM7_Global_Hardness_ev 3.8745

PM7_Global_Softness_ev 0.2580978190734288

PM7_Chemical_Potential_ev -7.2475

PM7_Electronigativity_ev 7.2475

PM7_Back_Donation_Energy_ev -0.968625

PM7_Electrophilicity_ev 6.77845609110853

OPENEYE_Name 4-fluoro-~{N}-[3-[1-(2-phenylethyl)piperidin-1-ium-4-yl]-1~{H}-pyrrolo[3,2-b]pyridin-5-yl]benzamide

SMILES c1ccc(cc1)CC[NH+]2CCC(CC2)c3c[nH]c4c3nc(cc4)NC(=O)c5ccc(cc5)F

Canonical_SMILES Fc1ccc(cc1)C(=O)Nc1ccc2c(n1)c(c[nH]2)[C@@H]1CC[N@H+](CC1)CCc1ccccc1

InChI 1/C27H27FN4O/c28-22-8-6-21(7-9-22)27(33)31-25-11-10-24-26(30-25)23(18-29-24)20-13-16-32(17-14-20)15-12-19-4-2-1-3-5-19/h1-11,18,20,29H,12-17H2,(H,30,31,33)/p+1/fC27H28FN4O/h31-32H/q+1

InChI_3D 1S/C27H27FN4O/c28-22-8-6-21(7-9-22)27(33)31-25-11-10-24-26(30-25)23(18-29-24)20-13-16-32(17-14-20)15-12-19-4-2-1-3-5-19/h1-11,18,20,29H,12-17H2,(H,30,31,33)/p+1

AuxInfo 1/1/N:1,2,3,6,7,4,5,9,10,8,11,26,21,22,27,23,24,12,15,25,13,18,14,17,19,16,20,33,29,28,31,30,32/E:(2,3)(4,5)(6,7)(8,9)(13,14)(16,17)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;;d4;s5;d8;;s4d5;d12;d6s7;s14;s8d16;s9d10;s11;s13;;;s21;s22;s14s21s22;s15;s26;s16d19;s12s17;s23s24s27;s19s20;d20;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s27;s27;s29;s31;s30;/rC:4.279,-10.3208,0;3.2996,-10.1185,0;4.9481,-9.5776,0;-1.7249,-4.0082,0;-2.5945,-2.5069,0;2.9862,-9.1634,0;4.6347,-8.6225,0;.868,.5079,0;-2.5948,-4.5121,0;-3.4644,-3.0107,0;;3.2858,-.5036,0;-1.7292,-3.0082,0;2.6938,-1.3184,0;3.6522,-8.4106,0;1.736,-1.0071,0;1.736,0,0;-3.4689,-4.0159,0;0,-1.0058,0;-.8639,-2.507,0;3.8532,-3.7685,0;2.2439,-3.12,0;3.4775,-4.7008,0;1.8682,-4.0523,0;3.2345,-2.9828,0;3.3404,-7.4604,0;3.0287,-6.5103,0;.868,-1.5037,0;2.6938,.311,0;2.4831,-4.8475,0;-.8653,-1.507,0;.0028,-3.0058,0;-4.3342,-4.5171,0;4.4348,-10.7959,0;2.9666,-10.4916,0;5.4374,-9.6809,0;-1.2912,-4.257,0;-2.5945,-2.0069,0;2.4965,-9.0623,0;4.9693,-8.251,0;.868,1.0079,0;-2.5926,-5.0121,0;-3.897,-2.7601,0;-.4337,.2487,0;3.7858,-.5036,0;4.1867,-3.3959,0;4.2777,-4.0326,0;1.7549,-3.016,0;2.2619,-2.6203,0;3.9669,-4.8033,0;3.4625,-5.2006,0;1.5325,-4.4229,0;1.4445,-3.7869,0;3.6755,-2.7472,0;2.8654,-7.6163,0;3.8155,-7.3045,0;2.5536,-6.6661,0;3.5038,-6.3544,0;2.8483,.7865,0;-1.2987,-1.2576,0;2.0414,-5.0818,0;

Duplicates CHEMBL102182_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102182_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102182_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102182_p7.sdf

Formula	C₂₇H₂₈FN₄O
MW	443.54
InChIKey	KSMURUARAUFRFH-WNGXUOAUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	65
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.18
logP	5.6015
PSA	62.22
MR	134.221
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	143.3061
PM7_Total_Energy_ev	-5193.4629
PM7_Electronic_Energy_ev	-44943.86466
PM7_Dipole_Debye	15.652
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.122
PM7_LUMO_Energy_ev	-3.373
PM7_COSMO_Area_square_ang	470.54
PM7_COSMO_Volue_cubic_ang	537.99
PM7_Electron_Affinity_ev	3.373
PM7_Ionization_Energy_ev	11.122
PM7_Energy_Gap_ev	7.749
PM7_Global_Hardness_ev	3.8745
PM7_Global_Softness_ev	0.2580978190734288
PM7_Chemical_Potential_ev	-7.2475
PM7_Electronigativity_ev	7.2475
PM7_Back_Donation_Energy_ev	-0.968625
PM7_Electrophilicity_ev	6.77845609110853
OPENEYE_Name	4-fluoro-~{N}-[3-[1-(2-phenylethyl)piperidin-1-ium-4-yl]-1~{H}-pyrrolo[3,2-b]pyridin-5-yl]benzamide
SMILES	c1ccc(cc1)CC[NH+]2CCC(CC2)c3c[nH]c4c3nc(cc4)NC(=O)c5ccc(cc5)F
Canonical_SMILES	Fc1ccc(cc1)C(=O)Nc1ccc2c(n1)c(c[nH]2)[C@@H]1CC[N@H+](CC1)CCc1ccccc1
InChI	1/C27H27FN4O/c28-22-8-6-21(7-9-22)27(33)31-25-11-10-24-26(30-25)23(18-29-24)20-13-16-32(17-14-20)15-12-19-4-2-1-3-5-19/h1-11,18,20,29H,12-17H2,(H,30,31,33)/p+1/fC27H28FN4O/h31-32H/q+1
InChI_3D	1S/C27H27FN4O/c28-22-8-6-21(7-9-22)27(33)31-25-11-10-24-26(30-25)23(18-29-24)20-13-16-32(17-14-20)15-12-19-4-2-1-3-5-19/h1-11,18,20,29H,12-17H2,(H,30,31,33)/p+1
AuxInfo	1/1/N:1,2,3,6,7,4,5,9,10,8,11,26,21,22,27,23,24,12,15,25,13,18,14,17,19,16,20,33,29,28,31,30,32/E:(2,3)(4,5)(6,7)(8,9)(13,14)(16,17)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;;d4;s5;d8;;s4d5;d12;d6s7;s14;s8d16;s9d10;s11;s13;;;s21;s22;s14s21s22;s15;s26;s16d19;s12s17;s23s24s27;s19s20;d20;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s27;s27;s29;s31;s30;/rC:4.279,-10.3208,0;3.2996,-10.1185,0;4.9481,-9.5776,0;-1.7249,-4.0082,0;-2.5945,-2.5069,0;2.9862,-9.1634,0;4.6347,-8.6225,0;.868,.5079,0;-2.5948,-4.5121,0;-3.4644,-3.0107,0;;3.2858,-.5036,0;-1.7292,-3.0082,0;2.6938,-1.3184,0;3.6522,-8.4106,0;1.736,-1.0071,0;1.736,0,0;-3.4689,-4.0159,0;0,-1.0058,0;-.8639,-2.507,0;3.8532,-3.7685,0;2.2439,-3.12,0;3.4775,-4.7008,0;1.8682,-4.0523,0;3.2345,-2.9828,0;3.3404,-7.4604,0;3.0287,-6.5103,0;.868,-1.5037,0;2.6938,.311,0;2.4831,-4.8475,0;-.8653,-1.507,0;.0028,-3.0058,0;-4.3342,-4.5171,0;4.4348,-10.7959,0;2.9666,-10.4916,0;5.4374,-9.6809,0;-1.2912,-4.257,0;-2.5945,-2.0069,0;2.4965,-9.0623,0;4.9693,-8.251,0;.868,1.0079,0;-2.5926,-5.0121,0;-3.897,-2.7601,0;-.4337,.2487,0;3.7858,-.5036,0;4.1867,-3.3959,0;4.2777,-4.0326,0;1.7549,-3.016,0;2.2619,-2.6203,0;3.9669,-4.8033,0;3.4625,-5.2006,0;1.5325,-4.4229,0;1.4445,-3.7869,0;3.6755,-2.7472,0;2.8654,-7.6163,0;3.8155,-7.3045,0;2.5536,-6.6661,0;3.5038,-6.3544,0;2.8483,.7865,0;-1.2987,-1.2576,0;2.0414,-5.0818,0;
Duplicates	CHEMBL102182_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102182_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102182_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102182_p7.sdf