CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197234_p7 (2540093)

Formula C₂₅H₃₀FN₄O

MW 421.54

InChIKey JDYMBTDGAUXHIW-MVXWUYLSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 65

Rotat_Bonds 4

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 3.47

logP 4.2047

PSA 52.57

MR 134.542

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 120.87982

PM7_Total_Energy_ev -4974.86278

PM7_Electronic_Energy_ev -44059.24583

PM7_Dipole_Debye 30.10406

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.389

PM7_LUMO_Energy_ev -3.798

PM7_COSMO_Area_square_ang 437.42

PM7_COSMO_Volue_cubic_ang 520.92

PM7_Electron_Affinity_ev 3.798

PM7_Ionization_Energy_ev 10.389

PM7_Energy_Gap_ev 6.591

PM7_Global_Hardness_ev 3.2955

PM7_Global_Softness_ev 0.30344409042633896

PM7_Chemical_Potential_ev -7.0935

PM7_Electronigativity_ev 7.0935

PM7_Back_Donation_Energy_ev -0.823875

PM7_Electrophilicity_ev 7.634310764679108

OPENEYE_Name 6-fluoro-2-[3-[(4-isopropylpiperazin-4-ium-1-yl)methyl]phenyl]-3,10-diazatricyclo[6.4.1.0^{4,13}]trideca-1,4(13),5,7-tetraen-9-one

SMILES c1cc(cc(c1)CN2CC[NH+](CC2)C(C)C)c3c4c5c(cc(cc5[nH]3)F)C(=O)NCC4

Canonical_SMILES Fc1cc2C(=O)NCCc3c2c(c1)[nH]c3c1cccc(c1)CN1CC[NH+](CC1)C(C)C

InChI 1/C25H29FN4O/c1-16(2)30-10-8-29(9-11-30)15-17-4-3-5-18(12-17)24-20-6-7-27-25(31)21-13-19(26)14-22(28-24)23(20)21/h3-5,12-14,16,28H,6-11,15H2,1-2H3,(H,27,31)/p+1/fC25H30FN4O/h27,30H/q+1

InChI_3D 1S/C25H29FN4O/c1-16(2)30-10-8-29(9-11-30)15-17-4-3-5-18(12-17)24-20-6-7-27-25(31)21-13-19(26)14-22(28-24)23(20)21/h3-5,12-14,16,28H,6-11,15H2,1-2H3,(H,27,31)/p+1

AuxInfo 1/1/N:22,23,1,3,2,16,17,18,19,20,21,4,5,6,24,25,11,8,13,10,9,12,7,14,15,31,27,26,28,29,30/E:(1,2)(8,9)(10,11)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2d4;d5s7;s7;d3s4;s6d7;s5d6;s8d10;s9;s10;s16;;;s18;s19;;;s11;s22s23;s12s14;s15s17;s18s19s24;s20s21s25;d15;s13;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s26;s27;s29;/rC:-.0001,-4.0105,0;.8674,-4.508,0;-.0001,-3.0053,0;1.7349,-3.0053,0;5.6811,-5.7187,0;4.1799,-6.5825,0;4.1824,-4.8505,0;1.7349,-4.0105,0;5.1824,-4.8519,0;3.5143,-4.1063,0;.8674,-2.4976,0;3.6811,-5.7158,0;5.1799,-6.584,0;2.6002,-4.5118,0;5.807,-4.071,0;3.784,-3.0931,0;4.6856,-2.6605,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-.9043,3.6158,0;.5047,3.4953,0;.8674,-1.4976,0;-.2601,2.851,0;2.7033,-5.5064,0;5.5859,-3.0957,0;.8674,-.4976,0;.8674,1.5126,0;6.7816,-4.2949,0;5.6786,-7.4507,0;-.4328,-4.2611,0;.8674,-5.008,0;-.4338,-2.7566,0;2.1686,-2.7566,0;6.1811,-5.7194,0;3.9292,-7.0152,0;3.284,-3.0924,0;3.6734,-2.6055,0;4.3744,-2.2692,0;4.9979,-2.2701,0;-.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;-.5219,3.9379,0;-1.2867,3.2937,0;-1.2265,3.9982,0;.1826,3.8777,0;.8269,3.1129,0;.8871,3.8174,0;.3674,-1.4976,0;1.3674,-1.4976,0;-.6425,2.5289,0;2.3312,-5.8405,0;5.9773,-2.7846,0;1.1895,1.895,0;

Duplicates CHEMBL5197234_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197234_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197234_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197234_p7.sdf

Formula	C₂₅H₃₀FN₄O
MW	421.54
InChIKey	JDYMBTDGAUXHIW-MVXWUYLSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	65
Rotat_Bonds	4
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	3.47
logP	4.2047
PSA	52.57
MR	134.542
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	120.87982
PM7_Total_Energy_ev	-4974.86278
PM7_Electronic_Energy_ev	-44059.24583
PM7_Dipole_Debye	30.10406
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.389
PM7_LUMO_Energy_ev	-3.798
PM7_COSMO_Area_square_ang	437.42
PM7_COSMO_Volue_cubic_ang	520.92
PM7_Electron_Affinity_ev	3.798
PM7_Ionization_Energy_ev	10.389
PM7_Energy_Gap_ev	6.591
PM7_Global_Hardness_ev	3.2955
PM7_Global_Softness_ev	0.30344409042633896
PM7_Chemical_Potential_ev	-7.0935
PM7_Electronigativity_ev	7.0935
PM7_Back_Donation_Energy_ev	-0.823875
PM7_Electrophilicity_ev	7.634310764679108
OPENEYE_Name	6-fluoro-2-[3-[(4-isopropylpiperazin-4-ium-1-yl)methyl]phenyl]-3,10-diazatricyclo[6.4.1.0^{4,13}]trideca-1,4(13),5,7-tetraen-9-one
SMILES	c1cc(cc(c1)CN2CC[NH+](CC2)C(C)C)c3c4c5c(cc(cc5[nH]3)F)C(=O)NCC4
Canonical_SMILES	Fc1cc2C(=O)NCCc3c2c(c1)[nH]c3c1cccc(c1)CN1CC[NH+](CC1)C(C)C
InChI	1/C25H29FN4O/c1-16(2)30-10-8-29(9-11-30)15-17-4-3-5-18(12-17)24-20-6-7-27-25(31)21-13-19(26)14-22(28-24)23(20)21/h3-5,12-14,16,28H,6-11,15H2,1-2H3,(H,27,31)/p+1/fC25H30FN4O/h27,30H/q+1
InChI_3D	1S/C25H29FN4O/c1-16(2)30-10-8-29(9-11-30)15-17-4-3-5-18(12-17)24-20-6-7-27-25(31)21-13-19(26)14-22(28-24)23(20)21/h3-5,12-14,16,28H,6-11,15H2,1-2H3,(H,27,31)/p+1
AuxInfo	1/1/N:22,23,1,3,2,16,17,18,19,20,21,4,5,6,24,25,11,8,13,10,9,12,7,14,15,31,27,26,28,29,30/E:(1,2)(8,9)(10,11)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2d4;d5s7;s7;d3s4;s6d7;s5d6;s8d10;s9;s10;s16;;;s18;s19;;;s11;s22s23;s12s14;s15s17;s18s19s24;s20s21s25;d15;s13;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s26;s27;s29;/rC:-.0001,-4.0105,0;.8674,-4.508,0;-.0001,-3.0053,0;1.7349,-3.0053,0;5.6811,-5.7187,0;4.1799,-6.5825,0;4.1824,-4.8505,0;1.7349,-4.0105,0;5.1824,-4.8519,0;3.5143,-4.1063,0;.8674,-2.4976,0;3.6811,-5.7158,0;5.1799,-6.584,0;2.6002,-4.5118,0;5.807,-4.071,0;3.784,-3.0931,0;4.6856,-2.6605,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-.9043,3.6158,0;.5047,3.4953,0;.8674,-1.4976,0;-.2601,2.851,0;2.7033,-5.5064,0;5.5859,-3.0957,0;.8674,-.4976,0;.8674,1.5126,0;6.7816,-4.2949,0;5.6786,-7.4507,0;-.4328,-4.2611,0;.8674,-5.008,0;-.4338,-2.7566,0;2.1686,-2.7566,0;6.1811,-5.7194,0;3.9292,-7.0152,0;3.284,-3.0924,0;3.6734,-2.6055,0;4.3744,-2.2692,0;4.9979,-2.2701,0;-.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;-.5219,3.9379,0;-1.2867,3.2937,0;-1.2265,3.9982,0;.1826,3.8777,0;.8269,3.1129,0;.8871,3.8174,0;.3674,-1.4976,0;1.3674,-1.4976,0;-.6425,2.5289,0;2.3312,-5.8405,0;5.9773,-2.7846,0;1.1895,1.895,0;
Duplicates	CHEMBL5197234_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197234_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197234_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197234_p7.sdf