CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101312_p7 (1400)

Formula C₂₀H₂₅FN₃O

MW 342.44

InChIKey MQSSJGZUEXNJCQ-STDPFDFUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.53

logP 3.1351

PSA 36.78

MR 106.512

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 114.24509

PM7_Total_Energy_ev -4106.66873

PM7_Electronic_Energy_ev -30642.72972

PM7_Dipole_Debye 5.83558

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.52

PM7_LUMO_Energy_ev -3.812

PM7_COSMO_Area_square_ang 384.14

PM7_COSMO_Volue_cubic_ang 428.2

PM7_Electron_Affinity_ev 3.812

PM7_Ionization_Energy_ev 11.52

PM7_Energy_Gap_ev 7.708

PM7_Global_Hardness_ev 3.854

PM7_Global_Softness_ev 0.2594706798131811

PM7_Chemical_Potential_ev -7.666

PM7_Electronigativity_ev 7.666

PM7_Back_Donation_Energy_ev -0.9635

PM7_Electrophilicity_ev 7.624228853139595

OPENEYE_Name 3-(4-benzylpiperazin-1-ium-1-yl)-~{N}-(2-fluorophenyl)propanamide

SMILES c1ccc(cc1)CN2CC[NH+](CC2)CCC(=O)Nc3ccccc3F

Canonical_SMILES O=C(Nc1ccccc1F)CC[NH+]1CCN(CC1)Cc1ccccc1

InChI 1/C20H24FN3O/c21-18-8-4-5-9-19(18)22-20(25)10-11-23-12-14-24(15-13-23)16-17-6-2-1-3-7-17/h1-9H,10-16H2,(H,22,25)/p+1/fC20H25FN3O/h22-23H/q+1

InChI_3D 1S/C20H24FN3O/c21-18-8-4-5-9-19(18)22-20(25)10-11-23-12-14-24(15-13-23)16-17-6-2-1-3-7-17/h1-9H,10-16H2,(H,22,25)/p+1

AuxInfo 1/1/N:1,2,3,5,4,6,7,9,8,19,20,16,17,14,15,18,10,12,11,13,25,23,22,21,24/E:(2,3)(6,7)(12,13)(14,15)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCNN+NOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;;;s14;s15;s10;s13;s19;s14s15s18;s16s17s20;s11s13;d13;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s23;s22;/rC:.8674,-4.508,0;-.0001,-4.0105,0;1.7349,-4.0105,0;-4.8107,5.5553,0;-4.476,6.4977,0;-.0001,-3.0053,0;1.7349,-3.0053,0;-4.1664,4.7905,0;-3.4869,6.677,0;.8674,-2.4976,0;-3.1773,4.9699,0;-2.8326,5.9141,0;-1.5486,4.3806,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-1.4976,0;-.9043,3.6158,0;-.2601,2.851,0;.8674,-.4976,0;.8674,1.5126,0;-2.5331,4.2051,0;-1.2084,5.321,0;-1.8486,6.0925,0;.8674,-5.008,0;-.4328,-4.2611,0;2.1675,-4.2611,0;-5.3027,5.4661,0;-4.7998,6.8786,0;-.4338,-2.7566,0;2.1686,-2.7566,0;-4.3358,4.3201,0;-3.3196,7.1482,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;.3674,-1.4976,0;1.3674,-1.4976,0;-.5219,3.9379,0;-1.2867,3.2937,0;.1223,3.1731,0;-.6425,2.5289,0;-2.7032,3.7349,0;1.1895,1.895,0;

Duplicates CHEMBL101312_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101312_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101312_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101312_p7.sdf

Formula	C₂₀H₂₅FN₃O
MW	342.44
InChIKey	MQSSJGZUEXNJCQ-STDPFDFUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.53
logP	3.1351
PSA	36.78
MR	106.512
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	114.24509
PM7_Total_Energy_ev	-4106.66873
PM7_Electronic_Energy_ev	-30642.72972
PM7_Dipole_Debye	5.83558
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.52
PM7_LUMO_Energy_ev	-3.812
PM7_COSMO_Area_square_ang	384.14
PM7_COSMO_Volue_cubic_ang	428.2
PM7_Electron_Affinity_ev	3.812
PM7_Ionization_Energy_ev	11.52
PM7_Energy_Gap_ev	7.708
PM7_Global_Hardness_ev	3.854
PM7_Global_Softness_ev	0.2594706798131811
PM7_Chemical_Potential_ev	-7.666
PM7_Electronigativity_ev	7.666
PM7_Back_Donation_Energy_ev	-0.9635
PM7_Electrophilicity_ev	7.624228853139595
OPENEYE_Name	3-(4-benzylpiperazin-1-ium-1-yl)-~{N}-(2-fluorophenyl)propanamide
SMILES	c1ccc(cc1)CN2CC[NH+](CC2)CCC(=O)Nc3ccccc3F
Canonical_SMILES	O=C(Nc1ccccc1F)CC[NH+]1CCN(CC1)Cc1ccccc1
InChI	1/C20H24FN3O/c21-18-8-4-5-9-19(18)22-20(25)10-11-23-12-14-24(15-13-23)16-17-6-2-1-3-7-17/h1-9H,10-16H2,(H,22,25)/p+1/fC20H25FN3O/h22-23H/q+1
InChI_3D	1S/C20H24FN3O/c21-18-8-4-5-9-19(18)22-20(25)10-11-23-12-14-24(15-13-23)16-17-6-2-1-3-7-17/h1-9H,10-16H2,(H,22,25)/p+1
AuxInfo	1/1/N:1,2,3,5,4,6,7,9,8,19,20,16,17,14,15,18,10,12,11,13,25,23,22,21,24/E:(2,3)(6,7)(12,13)(14,15)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCNN+NOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;;;s14;s15;s10;s13;s19;s14s15s18;s16s17s20;s11s13;d13;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s23;s22;/rC:.8674,-4.508,0;-.0001,-4.0105,0;1.7349,-4.0105,0;-4.8107,5.5553,0;-4.476,6.4977,0;-.0001,-3.0053,0;1.7349,-3.0053,0;-4.1664,4.7905,0;-3.4869,6.677,0;.8674,-2.4976,0;-3.1773,4.9699,0;-2.8326,5.9141,0;-1.5486,4.3806,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-1.4976,0;-.9043,3.6158,0;-.2601,2.851,0;.8674,-.4976,0;.8674,1.5126,0;-2.5331,4.2051,0;-1.2084,5.321,0;-1.8486,6.0925,0;.8674,-5.008,0;-.4328,-4.2611,0;2.1675,-4.2611,0;-5.3027,5.4661,0;-4.7998,6.8786,0;-.4338,-2.7566,0;2.1686,-2.7566,0;-4.3358,4.3201,0;-3.3196,7.1482,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;.3674,-1.4976,0;1.3674,-1.4976,0;-.5219,3.9379,0;-1.2867,3.2937,0;.1223,3.1731,0;-.6425,2.5289,0;-2.7032,3.7349,0;1.1895,1.895,0;
Duplicates	CHEMBL101312_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101312_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101312_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101312_p7.sdf