CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194546_p0 (2537158)

Formula C₂₁H₂₁FN₄O

MW 364.42

InChIKey FLOIPCBLJYBYJP-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 52

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.1

logP 3.3921

PSA 60.16

MR 114.815

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -0.89499

PM7_Total_Energy_ev -4367.92756

PM7_Electronic_Energy_ev -33941.13376

PM7_Dipole_Debye 9.95153

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.343

PM7_LUMO_Energy_ev -0.813

PM7_COSMO_Area_square_ang 369.85

PM7_COSMO_Volue_cubic_ang 425.12

PM7_Electron_Affinity_ev 0.813

PM7_Ionization_Energy_ev 8.343

PM7_Energy_Gap_ev 7.53

PM7_Global_Hardness_ev 3.765

PM7_Global_Softness_ev 0.2656042496679947

PM7_Chemical_Potential_ev -4.578

PM7_Electronigativity_ev 4.578

PM7_Back_Donation_Energy_ev -0.94125

PM7_Electrophilicity_ev 2.7832780876494025

OPENEYE_Name 6-fluoro-2-(4-piperazin-1-ylphenyl)-3,10-diazatricyclo[6.4.1.0^{4,13}]trideca-1,4(13),5,7-tetraen-9-one

SMILES c1cc(ccc1c2c3c4c(cc(cc4[nH]2)F)C(=O)NCC3)N5CCNCC5

Canonical_SMILES Fc1cc2C(=O)NCCc3c2c(c1)[nH]c3c1ccc(cc1)N1CCNCC1

InChI 1/C21H21FN4O/c22-14-11-17-19-16(5-6-24-21(17)27)20(25-18(19)12-14)13-1-3-15(4-2-13)26-9-7-23-8-10-26/h1-4,11-12,23,25H,5-10H2,(H,24,27)/f/h24H

InChI_3D 1S/C21H21FN4O/c22-14-11-17-19-16(5-6-24-21(17)27)20(25-18(19)12-14)13-1-3-15(4-2-13)26-9-7-23-8-10-26/h1-4,11-12,23,25H,5-10H2,(H,24,27)

AuxInfo 1/1/N:1,2,3,4,16,17,18,19,20,21,5,6,8,13,12,10,9,11,7,14,15,27,24,23,22,25,26/E:(1,2)(3,4)(7,8)(9,10)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCNNNNOFHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s7;s7;s6d7;s3d4;s5d6;s8d10;s9;s10;s16;;;s18;s19;s11s14;s15s17;s18s19;s12s20s21;d15;s13;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;/rC:1.7349,4.0255,0;-.0001,4.0255,0;1.7349,3.0203,0;-.0001,3.0203,0;.3674,8.7939,0;1.8674,7.9279,0;.3674,7.0618,0;.8674,4.523,0;-.1326,7.9279,0;.0584,6.1108,0;1.3674,7.0618,0;.8674,2.5126,0;1.3674,8.7939,0;.8674,5.523,0;-1.1214,8.0769,0;-.9535,5.8362,0;-1.7798,6.3995,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;1.6764,6.1108,0;-1.8545,7.3967,0;.8674,-.4976,0;.8674,1.5126,0;-1.4162,9.0325,0;1.8674,9.6599,0;2.1675,4.2761,0;-.4327,4.2761,0;2.1686,2.7716,0;-.4338,2.7716,0;.1174,9.2269,0;2.3674,7.9279,0;-.7035,5.4032,0;-1.32,5.4961,0;-1.9624,5.9341,0;-2.2742,6.4741,0;-.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;2.1519,5.9563,0;-2.3199,7.5794,0;.8674,-.9976,0;

Duplicates CHEMBL5194546_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194546_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194546_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194546_p0.sdf

Formula	C₂₁H₂₁FN₄O
MW	364.42
InChIKey	FLOIPCBLJYBYJP-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	52
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.1
logP	3.3921
PSA	60.16
MR	114.815
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-0.89499
PM7_Total_Energy_ev	-4367.92756
PM7_Electronic_Energy_ev	-33941.13376
PM7_Dipole_Debye	9.95153
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.343
PM7_LUMO_Energy_ev	-0.813
PM7_COSMO_Area_square_ang	369.85
PM7_COSMO_Volue_cubic_ang	425.12
PM7_Electron_Affinity_ev	0.813
PM7_Ionization_Energy_ev	8.343
PM7_Energy_Gap_ev	7.53
PM7_Global_Hardness_ev	3.765
PM7_Global_Softness_ev	0.2656042496679947
PM7_Chemical_Potential_ev	-4.578
PM7_Electronigativity_ev	4.578
PM7_Back_Donation_Energy_ev	-0.94125
PM7_Electrophilicity_ev	2.7832780876494025
OPENEYE_Name	6-fluoro-2-(4-piperazin-1-ylphenyl)-3,10-diazatricyclo[6.4.1.0^{4,13}]trideca-1,4(13),5,7-tetraen-9-one
SMILES	c1cc(ccc1c2c3c4c(cc(cc4[nH]2)F)C(=O)NCC3)N5CCNCC5
Canonical_SMILES	Fc1cc2C(=O)NCCc3c2c(c1)[nH]c3c1ccc(cc1)N1CCNCC1
InChI	1/C21H21FN4O/c22-14-11-17-19-16(5-6-24-21(17)27)20(25-18(19)12-14)13-1-3-15(4-2-13)26-9-7-23-8-10-26/h1-4,11-12,23,25H,5-10H2,(H,24,27)/f/h24H
InChI_3D	1S/C21H21FN4O/c22-14-11-17-19-16(5-6-24-21(17)27)20(25-18(19)12-14)13-1-3-15(4-2-13)26-9-7-23-8-10-26/h1-4,11-12,23,25H,5-10H2,(H,24,27)
AuxInfo	1/1/N:1,2,3,4,16,17,18,19,20,21,5,6,8,13,12,10,9,11,7,14,15,27,24,23,22,25,26/E:(1,2)(3,4)(7,8)(9,10)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCNNNNOFHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s7;s7;s6d7;s3d4;s5d6;s8d10;s9;s10;s16;;;s18;s19;s11s14;s15s17;s18s19;s12s20s21;d15;s13;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;/rC:1.7349,4.0255,0;-.0001,4.0255,0;1.7349,3.0203,0;-.0001,3.0203,0;.3674,8.7939,0;1.8674,7.9279,0;.3674,7.0618,0;.8674,4.523,0;-.1326,7.9279,0;.0584,6.1108,0;1.3674,7.0618,0;.8674,2.5126,0;1.3674,8.7939,0;.8674,5.523,0;-1.1214,8.0769,0;-.9535,5.8362,0;-1.7798,6.3995,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;1.6764,6.1108,0;-1.8545,7.3967,0;.8674,-.4976,0;.8674,1.5126,0;-1.4162,9.0325,0;1.8674,9.6599,0;2.1675,4.2761,0;-.4327,4.2761,0;2.1686,2.7716,0;-.4338,2.7716,0;.1174,9.2269,0;2.3674,7.9279,0;-.7035,5.4032,0;-1.32,5.4961,0;-1.9624,5.9341,0;-2.2742,6.4741,0;-.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;2.1519,5.9563,0;-2.3199,7.5794,0;.8674,-.9976,0;
Duplicates	CHEMBL5194546_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194546_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194546_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194546_p0.sdf