CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188430 (2530404)

Formula C₁₉H₂₃FN₂O

MW 314.4

InChIKey KMQKUEMMVGSYMJ-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5

logP 5.0544

PSA 44.89

MR 90.7179

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -59.66496

PM7_Total_Energy_ev -3777.88175

PM7_Electronic_Energy_ev -27625.21063

PM7_Dipole_Debye 1.76649

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.043

PM7_LUMO_Energy_ev -0.258

PM7_COSMO_Area_square_ang 344.39

PM7_COSMO_Volue_cubic_ang 388.28

PM7_Electron_Affinity_ev 0.258

PM7_Ionization_Energy_ev 9.043

PM7_Energy_Gap_ev 8.785

PM7_Global_Hardness_ev 4.3925

PM7_Global_Softness_ev 0.22766078542970974

PM7_Chemical_Potential_ev -4.6505

PM7_Electronigativity_ev 4.6505

PM7_Back_Donation_Energy_ev -1.098125

PM7_Electrophilicity_ev 2.4618270062606715

OPENEYE_Name ~{N}-cyclooctyl-4-(4-fluorophenyl)-1~{H}-pyrrole-2-carboxamide

SMILES c1cc(ccc1c2cc([nH]c2)C(=O)NC3CCCCCCC3)F

Canonical_SMILES O=C(c1[nH]cc(c1)c1ccc(cc1)F)NC1CCCCCCC1

InChI 1/C19H23FN2O/c20-16-10-8-14(9-11-16)15-12-18(21-13-15)19(23)22-17-6-4-2-1-3-5-7-17/h8-13,17,21H,1-7H2,(H,22,23)/f/h22H

InChI_3D 1S/C19H23FN2O/c20-16-10-8-14(9-11-16)15-12-18(21-13-15)19(23)22-17-6-4-2-1-3-5-7-17/h8-13,17,21H,1-7H2,(H,22,23)

AuxInfo 1/1/N:12,13,14,15,16,17,18,1,2,3,4,5,6,7,8,9,19,10,11,23,20,21,22/E:(2,3)(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCNNOFHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s5d6s7;s3d4;d5;s10;;s12;s12;s13;s14;s15;s16;s17s18;s6s10;s11s19;d11;s9;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;/rC:2.5827,-.7035,0;1.1778,-1.7216,0;3.1725,-1.5174,0;1.7677,-2.5356,0;;1.3133,.9518,0;1.5883,-.8097,0;1.0015,0,0;2.768,-2.4376,0;-.3065,.9518,0;-1.2577,1.2604,0;-6.14,.2723,0;-5.4663,-.4784,0;-6.0871,1.2759,0;-4.463,-.5362,0;-5.3367,1.9444,0;-3.7124,.1323,0;-4.3333,1.8865,0;-3.6651,1.1311,0;.5008,1.5426,0;-2.0006,.591,0;-1.466,2.2385,0;3.3548,-3.2473,0;2.7859,-.2467,0;.6804,-1.7726,0;3.6697,-1.4643,0;1.5624,-2.9915,0;-.2944,-.4041,0;1.789,1.1056,0;-6.6154,.4271,0;-6.4128,-.1467,0;-5.9124,-.7041,0;-5.3643,-.9678,0;-6.3125,1.7222,0;-6.5764,1.1729,0;-4.62,-1.0109,0;-4.0451,-.8108,0;-5.1796,2.4191,0;-5.7545,2.2189,0;-3.4863,-.3137,0;-3.2235,.237,0;-3.8861,2.1101,0;-4.4341,2.3763,0;-3.391,1.5493,0;.5,2.0426,0;-1.8964,.102,0;

Duplicates CHEMBL5188430

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188430.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188430.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188430.sdf

Formula	C₁₉H₂₃FN₂O
MW	314.4
InChIKey	KMQKUEMMVGSYMJ-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5
logP	5.0544
PSA	44.89
MR	90.7179
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-59.66496
PM7_Total_Energy_ev	-3777.88175
PM7_Electronic_Energy_ev	-27625.21063
PM7_Dipole_Debye	1.76649
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.043
PM7_LUMO_Energy_ev	-0.258
PM7_COSMO_Area_square_ang	344.39
PM7_COSMO_Volue_cubic_ang	388.28
PM7_Electron_Affinity_ev	0.258
PM7_Ionization_Energy_ev	9.043
PM7_Energy_Gap_ev	8.785
PM7_Global_Hardness_ev	4.3925
PM7_Global_Softness_ev	0.22766078542970974
PM7_Chemical_Potential_ev	-4.6505
PM7_Electronigativity_ev	4.6505
PM7_Back_Donation_Energy_ev	-1.098125
PM7_Electrophilicity_ev	2.4618270062606715
OPENEYE_Name	~{N}-cyclooctyl-4-(4-fluorophenyl)-1~{H}-pyrrole-2-carboxamide
SMILES	c1cc(ccc1c2cc([nH]c2)C(=O)NC3CCCCCCC3)F
Canonical_SMILES	O=C(c1[nH]cc(c1)c1ccc(cc1)F)NC1CCCCCCC1
InChI	1/C19H23FN2O/c20-16-10-8-14(9-11-16)15-12-18(21-13-15)19(23)22-17-6-4-2-1-3-5-7-17/h8-13,17,21H,1-7H2,(H,22,23)/f/h22H
InChI_3D	1S/C19H23FN2O/c20-16-10-8-14(9-11-16)15-12-18(21-13-15)19(23)22-17-6-4-2-1-3-5-7-17/h8-13,17,21H,1-7H2,(H,22,23)
AuxInfo	1/1/N:12,13,14,15,16,17,18,1,2,3,4,5,6,7,8,9,19,10,11,23,20,21,22/E:(2,3)(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCNNOFHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s5d6s7;s3d4;d5;s10;;s12;s12;s13;s14;s15;s16;s17s18;s6s10;s11s19;d11;s9;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;/rC:2.5827,-.7035,0;1.1778,-1.7216,0;3.1725,-1.5174,0;1.7677,-2.5356,0;;1.3133,.9518,0;1.5883,-.8097,0;1.0015,0,0;2.768,-2.4376,0;-.3065,.9518,0;-1.2577,1.2604,0;-6.14,.2723,0;-5.4663,-.4784,0;-6.0871,1.2759,0;-4.463,-.5362,0;-5.3367,1.9444,0;-3.7124,.1323,0;-4.3333,1.8865,0;-3.6651,1.1311,0;.5008,1.5426,0;-2.0006,.591,0;-1.466,2.2385,0;3.3548,-3.2473,0;2.7859,-.2467,0;.6804,-1.7726,0;3.6697,-1.4643,0;1.5624,-2.9915,0;-.2944,-.4041,0;1.789,1.1056,0;-6.6154,.4271,0;-6.4128,-.1467,0;-5.9124,-.7041,0;-5.3643,-.9678,0;-6.3125,1.7222,0;-6.5764,1.1729,0;-4.62,-1.0109,0;-4.0451,-.8108,0;-5.1796,2.4191,0;-5.7545,2.2189,0;-3.4863,-.3137,0;-3.2235,.237,0;-3.8861,2.1101,0;-4.4341,2.3763,0;-3.391,1.5493,0;.5,2.0426,0;-1.8964,.102,0;
Duplicates	CHEMBL5188430
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188430.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188430.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188430.sdf