CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194995_p7 (2537657)

Formula C₂₁H₂₅FN₃O₂

MW 370.45

InChIKey GULSLKKCKIXSGB-UZFAUXCDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.56

logP 3.3369

PSA 66.13

MR 108.198

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 94.82243

PM7_Total_Energy_ev -4524.1007

PM7_Electronic_Energy_ev -33392.90914

PM7_Dipole_Debye 22.89446

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.027

PM7_LUMO_Energy_ev -4.265

PM7_COSMO_Area_square_ang 410.49

PM7_COSMO_Volue_cubic_ang 457.2

PM7_Electron_Affinity_ev 4.265

PM7_Ionization_Energy_ev 11.027

PM7_Energy_Gap_ev 6.762

PM7_Global_Hardness_ev 3.381

PM7_Global_Softness_ev 0.29577048210588586

PM7_Chemical_Potential_ev -7.646

PM7_Electronigativity_ev 7.646

PM7_Back_Donation_Energy_ev -0.84525

PM7_Electrophilicity_ev 8.645565808932268

OPENEYE_Name ~{N}-[(~{E})-(3-fluorophenyl)methyleneamino]-4-[[4-(hydroxymethyl)piperidin-1-ium-1-yl]methyl]benzamide

SMILES c1cc(cc(c1)F)C=NNC(=O)c2ccc(cc2)C[NH+]3CCC(CC3)CO

Canonical_SMILES OC[C@@H]1CC[N@H+](CC1)Cc1ccc(cc1)C(=O)N/N=C/c1cccc(c1)F

InChI 1/C21H24FN3O2/c22-20-3-1-2-18(12-20)13-23-24-21(27)19-6-4-16(5-7-19)14-25-10-8-17(15-26)9-11-25/h1-7,12-13,17,26H,8-11,14-15H2,(H,24,27)/p+1/fC21H25FN3O2/h24-25H/q+1

InChI_3D 1S/C21H24FN3O2/c22-20-3-1-2-18(12-20)13-23-24-21(27)19-6-4-16(5-7-19)14-25-10-8-17(15-26)9-11-25/h1-7,12-13,17,26H,8-11,14-15H2,(H,24,27)/p+1/b23-13+

AuxInfo 1/1/N:1,2,7,5,6,3,4,15,16,17,18,8,13,20,21,11,19,10,9,12,14,27,22,24,23,26,25/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCNN+NOOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;s3d4;s2d8;s5d6;d7s8;s10;s9;;;s15;s16;s15s16;s11;s19;w13;s17s18s20;s14s22;d14;s21;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s21;s21;s24;s26;s23;/rC:-8.6013,8.182,0;-7.9537,7.4201,0;-2.0831,5.8295,0;-3.41,4.7117,0;-1.4355,5.0607,0;-2.7624,3.9429,0;-8.2607,9.1278,0;-6.6283,8.54,0;-3.0671,5.6511,0;-6.9689,7.5942,0;-1.7718,4.1135,0;-7.2725,9.3116,0;-6.3246,6.8294,0;-3.7114,6.4158,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.1275,3.3488,0;1.1236,-1.3417,0;-5.3401,7.005,0;0,2.0104,0;-4.6959,6.2402,0;-3.3712,7.3562,0;1.7656,-2.1083,0;-6.9337,10.2524,0;-9.0933,8.0928,0;-8.1231,6.9496,0;-1.9137,6.2999,0;-3.9024,4.6246,0;-.9435,5.15,0;-2.9338,3.4732,0;-8.5845,9.5088,0;-6.136,8.627,0;-6.4947,6.3593,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-.7451,3.6709,0;-1.5099,3.0266,0;1.5069,-1.0206,0;.7402,-1.6627,0;-4.8659,5.7701,0;2.2581,-2.022,0;.3221,2.3928,0;

Duplicates CHEMBL5194995_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194995_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194995_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194995_p7.sdf

Formula	C₂₁H₂₅FN₃O₂
MW	370.45
InChIKey	GULSLKKCKIXSGB-UZFAUXCDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.56
logP	3.3369
PSA	66.13
MR	108.198
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	94.82243
PM7_Total_Energy_ev	-4524.1007
PM7_Electronic_Energy_ev	-33392.90914
PM7_Dipole_Debye	22.89446
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.027
PM7_LUMO_Energy_ev	-4.265
PM7_COSMO_Area_square_ang	410.49
PM7_COSMO_Volue_cubic_ang	457.2
PM7_Electron_Affinity_ev	4.265
PM7_Ionization_Energy_ev	11.027
PM7_Energy_Gap_ev	6.762
PM7_Global_Hardness_ev	3.381
PM7_Global_Softness_ev	0.29577048210588586
PM7_Chemical_Potential_ev	-7.646
PM7_Electronigativity_ev	7.646
PM7_Back_Donation_Energy_ev	-0.84525
PM7_Electrophilicity_ev	8.645565808932268
OPENEYE_Name	~{N}-[(~{E})-(3-fluorophenyl)methyleneamino]-4-[[4-(hydroxymethyl)piperidin-1-ium-1-yl]methyl]benzamide
SMILES	c1cc(cc(c1)F)C=NNC(=O)c2ccc(cc2)C[NH+]3CCC(CC3)CO
Canonical_SMILES	OC[C@@H]1CC[N@H+](CC1)Cc1ccc(cc1)C(=O)N/N=C/c1cccc(c1)F
InChI	1/C21H24FN3O2/c22-20-3-1-2-18(12-20)13-23-24-21(27)19-6-4-16(5-7-19)14-25-10-8-17(15-26)9-11-25/h1-7,12-13,17,26H,8-11,14-15H2,(H,24,27)/p+1/fC21H25FN3O2/h24-25H/q+1
InChI_3D	1S/C21H24FN3O2/c22-20-3-1-2-18(12-20)13-23-24-21(27)19-6-4-16(5-7-19)14-25-10-8-17(15-26)9-11-25/h1-7,12-13,17,26H,8-11,14-15H2,(H,24,27)/p+1/b23-13+
AuxInfo	1/1/N:1,2,7,5,6,3,4,15,16,17,18,8,13,20,21,11,19,10,9,12,14,27,22,24,23,26,25/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCNN+NOOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;s3d4;s2d8;s5d6;d7s8;s10;s9;;;s15;s16;s15s16;s11;s19;w13;s17s18s20;s14s22;d14;s21;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s21;s21;s24;s26;s23;/rC:-8.6013,8.182,0;-7.9537,7.4201,0;-2.0831,5.8295,0;-3.41,4.7117,0;-1.4355,5.0607,0;-2.7624,3.9429,0;-8.2607,9.1278,0;-6.6283,8.54,0;-3.0671,5.6511,0;-6.9689,7.5942,0;-1.7718,4.1135,0;-7.2725,9.3116,0;-6.3246,6.8294,0;-3.7114,6.4158,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.1275,3.3488,0;1.1236,-1.3417,0;-5.3401,7.005,0;0,2.0104,0;-4.6959,6.2402,0;-3.3712,7.3562,0;1.7656,-2.1083,0;-6.9337,10.2524,0;-9.0933,8.0928,0;-8.1231,6.9496,0;-1.9137,6.2999,0;-3.9024,4.6246,0;-.9435,5.15,0;-2.9338,3.4732,0;-8.5845,9.5088,0;-6.136,8.627,0;-6.4947,6.3593,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-.7451,3.6709,0;-1.5099,3.0266,0;1.5069,-1.0206,0;.7402,-1.6627,0;-4.8659,5.7701,0;2.2581,-2.022,0;.3221,2.3928,0;
Duplicates	CHEMBL5194995_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194995_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194995_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194995_p7.sdf