CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197234_p0 (2540092)

Formula C₂₅H₂₉FN₄O

MW 420.53

InChIKey JDYMBTDGAUXHIW-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.47

logP 3.9905

PSA 51.37

MR 133.579

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -16.05137

PM7_Total_Energy_ev -4967.47701

PM7_Electronic_Energy_ev -43650.58461

PM7_Dipole_Debye 7.8487

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.632

PM7_LUMO_Energy_ev -0.913

PM7_COSMO_Area_square_ang 433.12

PM7_COSMO_Volue_cubic_ang 516.19

PM7_Electron_Affinity_ev 0.913

PM7_Ionization_Energy_ev 8.632

PM7_Energy_Gap_ev 7.719

PM7_Global_Hardness_ev 3.8595

PM7_Global_Softness_ev 0.25910091980826533

PM7_Chemical_Potential_ev -4.7725

PM7_Electronigativity_ev 4.7725

PM7_Back_Donation_Energy_ev -0.964875

PM7_Electrophilicity_ev 2.950739247311828

OPENEYE_Name 6-fluoro-2-[3-[(4-isopropylpiperazin-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)CN2CCN(CC2)C(C)C)c3c4c5c(cc(cc5[nH]3)F)C(=O)NCC4

Canonical_SMILES Fc1cc2C(=O)NCCc3c2c(c1)[nH]c3c1cccc(c1)CN1CCN(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)/f/h27H

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)

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:60nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;.8674,4.2626,0;1.8674,3.2626,0;.8674,-1.4976,0;.8674,3.2626,0;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;1.3674,4.2626,0;.3674,4.2626,0;.8674,4.7626,0;1.8674,3.7626,0;1.8674,2.7626,0;2.3674,3.2626,0;.3674,-1.4976,0;1.3674,-1.4976,0;.3674,3.2626,0;2.3312,-5.8405,0;5.9773,-2.7846,0;

Duplicates CHEMBL5197234_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197234_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197234_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197234_p0.sdf

Formula	C₂₅H₂₉FN₄O
MW	420.53
InChIKey	JDYMBTDGAUXHIW-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.47
logP	3.9905
PSA	51.37
MR	133.579
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-16.05137
PM7_Total_Energy_ev	-4967.47701
PM7_Electronic_Energy_ev	-43650.58461
PM7_Dipole_Debye	7.8487
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.632
PM7_LUMO_Energy_ev	-0.913
PM7_COSMO_Area_square_ang	433.12
PM7_COSMO_Volue_cubic_ang	516.19
PM7_Electron_Affinity_ev	0.913
PM7_Ionization_Energy_ev	8.632
PM7_Energy_Gap_ev	7.719
PM7_Global_Hardness_ev	3.8595
PM7_Global_Softness_ev	0.25910091980826533
PM7_Chemical_Potential_ev	-4.7725
PM7_Electronigativity_ev	4.7725
PM7_Back_Donation_Energy_ev	-0.964875
PM7_Electrophilicity_ev	2.950739247311828
OPENEYE_Name	6-fluoro-2-[3-[(4-isopropylpiperazin-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)CN2CCN(CC2)C(C)C)c3c4c5c(cc(cc5[nH]3)F)C(=O)NCC4
Canonical_SMILES	Fc1cc2C(=O)NCCc3c2c(c1)[nH]c3c1cccc(c1)CN1CCN(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)/f/h27H
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)
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:60nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;.8674,4.2626,0;1.8674,3.2626,0;.8674,-1.4976,0;.8674,3.2626,0;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;1.3674,4.2626,0;.3674,4.2626,0;.8674,4.7626,0;1.8674,3.7626,0;1.8674,2.7626,0;2.3674,3.2626,0;.3674,-1.4976,0;1.3674,-1.4976,0;.3674,3.2626,0;2.3312,-5.8405,0;5.9773,-2.7846,0;
Duplicates	CHEMBL5197234_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197234_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197234_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197234_p0.sdf