CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196187_p7 (2538940)

Formula C₂₂H₂₄F₂N₃O

MW 384.45

InChIKey RKWUYAPKMXCMHF-BPDDQWGANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.71

logP 3.908

PSA 40.54

MR 115.967

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 78.11733

PM7_Total_Energy_ev -4804.5139

PM7_Electronic_Energy_ev -36868.73756

PM7_Dipole_Debye 6.57621

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.56

PM7_LUMO_Energy_ev -4.241

PM7_COSMO_Area_square_ang 398.43

PM7_COSMO_Volue_cubic_ang 457.06

PM7_Electron_Affinity_ev 4.241

PM7_Ionization_Energy_ev 11.56

PM7_Energy_Gap_ev 7.319

PM7_Global_Hardness_ev 3.6595

PM7_Global_Softness_ev 0.27326137450471377

PM7_Chemical_Potential_ev -7.9005

PM7_Electronigativity_ev 7.9005

PM7_Back_Donation_Energy_ev -0.914875

PM7_Electrophilicity_ev 8.528200608006559

OPENEYE_Name 7-[[4-(2,4-difluorophenyl)piperazin-1-ium-1-yl]methyl]-3-ethyl-1~{H}-quinolin-2-one

SMILES c1cc(cc2c1cc(c(=O)[nH]2)CC)C[NH+]3CCN(CC3)c4ccc(cc4F)F

Canonical_SMILES CCc1cc2ccc(cc2[nH]c1=O)C[NH+]1CCN(CC1)c1ccc(cc1F)F

InChI 1/C22H23F2N3O/c1-2-16-12-17-4-3-15(11-20(17)25-22(16)28)14-26-7-9-27(10-8-26)21-6-5-18(23)13-19(21)24/h3-6,11-13H,2,7-10,14H2,1H3,(H,25,28)/p+1/fC22H24F2N3O/h25-26H/q+1

InChI_3D 1S/C22H23F2N3O/c1-2-16-12-17-4-3-15(11-20(17)25-22(16)28)14-26-7-9-27(10-8-26)21-6-5-18(23)13-19(21)24/h3-6,11-13H,2,7-10,14H2,1H3,(H,25,28)/p+1

AuxInfo 1/1/N:20,22,2,1,4,3,18,19,16,17,5,13,6,21,8,14,7,11,12,10,9,15,27,28,23,25,24,26/E:(7,8)(9,10)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCNNN+OFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s1;s2d5;s3;s5d7;s4d6;s6d9;s7;d13;s14;;;s16;s17;;s8;s14s20;s10s15;s9s16s17;s18s19s21;d15;s11;s12;s1;s2;s3;s4;s5;s6;s13;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s25;/rC:.8707,-.4993,0;;-2.7705,5.9732,0;-3.1135,6.9126,0;.8707,1.5185,0;-4.7451,6.3222,0;1.7371,0,0;0,1.0089,0;-3.4181,5.2044,0;1.7414,1.0089,0;-4.0975,7.091,0;-4.4087,5.375,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;-2.0897,4.0952,0;-3.7192,3.5002,0;-1.7449,3.1511,0;-3.3745,2.556,0;5.496,-.0276,0;-.8675,1.5063,0;4.9911,-.8908,0;2.6125,1.5125,0;-3.0751,4.2651,0;-2.3856,2.3768,0;4.3535,1.4968,0;-4.4363,8.0318,0;-5.0529,4.6102,0;.8712,-.9993,0;-.4326,-.2506,0;-2.2781,5.8862,0;-2.7913,7.295,0;.8707,2.0185,0;-5.237,6.4114,0;2.6011,-1.0053,0;-2.0911,4.5952,0;-1.5974,4.183,0;-4.1522,3.2501,0;-4.0403,3.8835,0;-1.3126,3.4023,0;-1.4217,2.7696,0;-3.3759,2.056,0;-3.867,2.4697,0;5.0644,.2248,0;5.9276,-.28,0;5.7484,.404,0;-1.1162,1.0726,0;-.6188,1.9401,0;5.4227,-1.1432,0;4.7387,-1.3224,0;2.614,2.0125,0;-2.5571,1.9071,0;

Duplicates CHEMBL5196187_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196187_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196187_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196187_p7.sdf

Formula	C₂₂H₂₄F₂N₃O
MW	384.45
InChIKey	RKWUYAPKMXCMHF-BPDDQWGANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.71
logP	3.908
PSA	40.54
MR	115.967
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	78.11733
PM7_Total_Energy_ev	-4804.5139
PM7_Electronic_Energy_ev	-36868.73756
PM7_Dipole_Debye	6.57621
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.56
PM7_LUMO_Energy_ev	-4.241
PM7_COSMO_Area_square_ang	398.43
PM7_COSMO_Volue_cubic_ang	457.06
PM7_Electron_Affinity_ev	4.241
PM7_Ionization_Energy_ev	11.56
PM7_Energy_Gap_ev	7.319
PM7_Global_Hardness_ev	3.6595
PM7_Global_Softness_ev	0.27326137450471377
PM7_Chemical_Potential_ev	-7.9005
PM7_Electronigativity_ev	7.9005
PM7_Back_Donation_Energy_ev	-0.914875
PM7_Electrophilicity_ev	8.528200608006559
OPENEYE_Name	7-[[4-(2,4-difluorophenyl)piperazin-1-ium-1-yl]methyl]-3-ethyl-1~{H}-quinolin-2-one
SMILES	c1cc(cc2c1cc(c(=O)[nH]2)CC)C[NH+]3CCN(CC3)c4ccc(cc4F)F
Canonical_SMILES	CCc1cc2ccc(cc2[nH]c1=O)C[NH+]1CCN(CC1)c1ccc(cc1F)F
InChI	1/C22H23F2N3O/c1-2-16-12-17-4-3-15(11-20(17)25-22(16)28)14-26-7-9-27(10-8-26)21-6-5-18(23)13-19(21)24/h3-6,11-13H,2,7-10,14H2,1H3,(H,25,28)/p+1/fC22H24F2N3O/h25-26H/q+1
InChI_3D	1S/C22H23F2N3O/c1-2-16-12-17-4-3-15(11-20(17)25-22(16)28)14-26-7-9-27(10-8-26)21-6-5-18(23)13-19(21)24/h3-6,11-13H,2,7-10,14H2,1H3,(H,25,28)/p+1
AuxInfo	1/1/N:20,22,2,1,4,3,18,19,16,17,5,13,6,21,8,14,7,11,12,10,9,15,27,28,23,25,24,26/E:(7,8)(9,10)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCNNN+OFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s1;s2d5;s3;s5d7;s4d6;s6d9;s7;d13;s14;;;s16;s17;;s8;s14s20;s10s15;s9s16s17;s18s19s21;d15;s11;s12;s1;s2;s3;s4;s5;s6;s13;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s25;/rC:.8707,-.4993,0;;-2.7705,5.9732,0;-3.1135,6.9126,0;.8707,1.5185,0;-4.7451,6.3222,0;1.7371,0,0;0,1.0089,0;-3.4181,5.2044,0;1.7414,1.0089,0;-4.0975,7.091,0;-4.4087,5.375,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;-2.0897,4.0952,0;-3.7192,3.5002,0;-1.7449,3.1511,0;-3.3745,2.556,0;5.496,-.0276,0;-.8675,1.5063,0;4.9911,-.8908,0;2.6125,1.5125,0;-3.0751,4.2651,0;-2.3856,2.3768,0;4.3535,1.4968,0;-4.4363,8.0318,0;-5.0529,4.6102,0;.8712,-.9993,0;-.4326,-.2506,0;-2.2781,5.8862,0;-2.7913,7.295,0;.8707,2.0185,0;-5.237,6.4114,0;2.6011,-1.0053,0;-2.0911,4.5952,0;-1.5974,4.183,0;-4.1522,3.2501,0;-4.0403,3.8835,0;-1.3126,3.4023,0;-1.4217,2.7696,0;-3.3759,2.056,0;-3.867,2.4697,0;5.0644,.2248,0;5.9276,-.28,0;5.7484,.404,0;-1.1162,1.0726,0;-.6188,1.9401,0;5.4227,-1.1432,0;4.7387,-1.3224,0;2.614,2.0125,0;-2.5571,1.9071,0;
Duplicates	CHEMBL5196187_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196187_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196187_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196187_p7.sdf