CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102182_p0 (2339)

Formula C₂₇H₂₇FN₄O

MW 442.54

InChIKey KSMURUARAUFRFH-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.18

logP 5.3873

PSA 61.02

MR 133.258

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.00979

PM7_Total_Energy_ev -5185.72384

PM7_Electronic_Energy_ev -44310.87655

PM7_Dipole_Debye 5.15678

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.551

PM7_LUMO_Energy_ev -0.8

PM7_COSMO_Area_square_ang 469.61

PM7_COSMO_Volue_cubic_ang 534

PM7_Electron_Affinity_ev 0.8

PM7_Ionization_Energy_ev 8.551

PM7_Energy_Gap_ev 7.751

PM7_Global_Hardness_ev 3.8755

PM7_Global_Softness_ev 0.2580312217778351

PM7_Chemical_Potential_ev -4.6755

PM7_Electronigativity_ev 4.6755

PM7_Back_Donation_Energy_ev -0.968875

PM7_Electrophilicity_ev 2.8203199909689074

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

SMILES c1ccc(cc1)CCN2CCC(CC2)c3c[nH]c4c3nc(cc4)NC(=O)c5ccc(cc5)F

Canonical_SMILES Fc1ccc(cc1)C(=O)Nc1ccc2c(n1)c(c[nH]2)C1CCN(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)/f/h31H

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)

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:60nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:.6104,-9.4948,0;-.0082,-8.7091,0;1.601,-9.3575,0;-1.7249,-4.0082,0;-2.5945,-2.5069,0;.3675,-7.7767,0;1.9767,-8.4252,0;.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;1.3618,-7.6301,0;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;1.7356,-6.7025,0;2.1093,-5.775,0;.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;.4236,-9.9585,0;-.5032,-8.7798,0;1.9086,-9.7517,0;-1.2912,-4.257,0;-2.5945,-2.0069,0;.0581,-7.3839,0;2.472,-8.3566,0;.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;1.2718,-6.5157,0;2.1994,-6.8894,0;1.6456,-5.5881,0;2.5731,-5.9619,0;2.8483,.7865,0;-1.2987,-1.2576,0;

Duplicates CHEMBL102182_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102182_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102182_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102182_p0.sdf

Formula	C₂₇H₂₇FN₄O
MW	442.54
InChIKey	KSMURUARAUFRFH-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.18
logP	5.3873
PSA	61.02
MR	133.258
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.00979
PM7_Total_Energy_ev	-5185.72384
PM7_Electronic_Energy_ev	-44310.87655
PM7_Dipole_Debye	5.15678
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.551
PM7_LUMO_Energy_ev	-0.8
PM7_COSMO_Area_square_ang	469.61
PM7_COSMO_Volue_cubic_ang	534
PM7_Electron_Affinity_ev	0.8
PM7_Ionization_Energy_ev	8.551
PM7_Energy_Gap_ev	7.751
PM7_Global_Hardness_ev	3.8755
PM7_Global_Softness_ev	0.2580312217778351
PM7_Chemical_Potential_ev	-4.6755
PM7_Electronigativity_ev	4.6755
PM7_Back_Donation_Energy_ev	-0.968875
PM7_Electrophilicity_ev	2.8203199909689074
OPENEYE_Name	4-fluoro-~{N}-[3-[1-(2-phenylethyl)-4-piperidyl]-1~{H}-pyrrolo[3,2-b]pyridin-5-yl]benzamide
SMILES	c1ccc(cc1)CCN2CCC(CC2)c3c[nH]c4c3nc(cc4)NC(=O)c5ccc(cc5)F
Canonical_SMILES	Fc1ccc(cc1)C(=O)Nc1ccc2c(n1)c(c[nH]2)C1CCN(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)/f/h31H
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)
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:60nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:.6104,-9.4948,0;-.0082,-8.7091,0;1.601,-9.3575,0;-1.7249,-4.0082,0;-2.5945,-2.5069,0;.3675,-7.7767,0;1.9767,-8.4252,0;.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;1.3618,-7.6301,0;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;1.7356,-6.7025,0;2.1093,-5.775,0;.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;.4236,-9.9585,0;-.5032,-8.7798,0;1.9086,-9.7517,0;-1.2912,-4.257,0;-2.5945,-2.0069,0;.0581,-7.3839,0;2.472,-8.3566,0;.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;1.2718,-6.5157,0;2.1994,-6.8894,0;1.6456,-5.5881,0;2.5731,-5.9619,0;2.8483,.7865,0;-1.2987,-1.2576,0;
Duplicates	CHEMBL102182_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102182_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102182_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102182_p0.sdf