CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199849 (2542841)

Formula C₂₅H₃₁FN₄O₄

MW 470.54

InChIKey HKBUSRPVKQXBON-VEORKLDJNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 67

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.48

logP 3.8838

PSA 101.98

MR 126.447

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -142.60161

PM7_Total_Energy_ev -5880.03014

PM7_Electronic_Energy_ev -52869.63888

PM7_Dipole_Debye 10.86994

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.254

PM7_LUMO_Energy_ev -0.9

PM7_COSMO_Area_square_ang 468.16

PM7_COSMO_Volue_cubic_ang 567.35

PM7_Electron_Affinity_ev 0.9

PM7_Ionization_Energy_ev 8.254

PM7_Energy_Gap_ev 7.354

PM7_Global_Hardness_ev 3.677

PM7_Global_Softness_ev 0.27196083763937995

PM7_Chemical_Potential_ev -4.577

PM7_Electronigativity_ev 4.577

PM7_Back_Donation_Energy_ev -0.91925

PM7_Electrophilicity_ev 2.848644139243949

OPENEYE_Name ~{N}-[2-(cyclohexylamino)-2-oxo-ethyl]-4-(dimethylamino)-~{N}-[[2-fluoro-4-(hydroxycarbamoyl)phenyl]methyl]benzamide

SMILES c1cc(c(cc1C(=O)NO)F)CN(C(=O)c2ccc(cc2)N(C)C)CC(=O)NC3CCCCC3

Canonical_SMILES ONC(=O)c1ccc(c(c1)F)CN(C(=O)c1ccc(cc1)N(C)C)CC(=O)NC1CCCCC1

InChI 1/C25H31FN4O4/c1-29(2)21-12-10-17(11-13-21)25(33)30(16-23(31)27-20-6-4-3-5-7-20)15-19-9-8-18(14-22(19)26)24(32)28-34/h8-14,20,34H,3-7,15-16H2,1-2H3,(H,27,31)(H,28,32)/f/h27-28H

InChI_3D 1S/C25H31FN4O4/c1-29(2)21-12-10-17(11-13-21)25(33)30(16-23(31)27-20-6-4-3-5-7-20)15-19-9-8-18(14-22(19)26)24(32)28-34/h8-14,20,34H,3-7,15-16H2,1-2H3,(H,27,31)(H,28,32)

AuxInfo 1/1/N:22,23,16,17,18,19,20,1,4,2,3,5,6,7,24,25,8,9,10,21,11,12,15,14,13,34,27,26,28,29,32,31,30,33/E:(1,2)(4,5)(6,7)(10,11)(12,13)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s2d3;s1d7;s4;s5d6;s7d10;s8;s9;;;s16;s16;s17;s18;s19s20;;;s10;s15;s14;s15s21;s11s22s23;s13s24s25;d13;d14;d15;s26;s12;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s27;s33;/rC:;-4.3301,.495,0;-2.5951,.5001,0;-.8675,.4975,0;-4.3272,-.5102,0;-2.5922,-.5051,0;.8675,1.5027,0;-3.4641,.995,0;.8675,.4975,0;-.8675,1.5027,0;-3.4582,-1.0154,0;0,2.0104,0;-3.467,1.995,0;1.7328,-.0038,0;-2.6084,4.4976,0;-.4583,8.2914,0;-.1126,7.3531,0;-1.4428,8.467,0;-.758,6.5824,0;-2.0881,7.6963,0;-1.749,6.7501,0;-4.3198,-2.5179,0;-2.5877,-2.5128,0;-1.735,2.0001,0;-2.6054,3.4976,0;2.5995,.495,0;-1.7438,5.0001,0;-3.4552,-2.0154,0;-2.6025,2.4976,0;-4.3345,2.4925,0;1.7313,-1.0038,0;-3.4759,4.995,0;3.4648,-.0063,0;0,3.0104,0;0,-.5,0;-4.7635,.7443,0;-2.1632,.752,0;-1.3001,.2469,0;-4.7602,-.7602,0;-2.1577,-.7525,0;1.3012,1.7514,0;-.4583,8.7914,0;.034,8.3792,0;.3197,7.6043,0;.2096,6.9707,0;-1.8758,8.717,0;-1.2713,8.9367,0;-.3242,6.3337,0;-.9267,6.1117,0;-2.5219,7.4476,0;-2.4092,8.0797,0;-2.2415,6.6638,0;-4.571,-2.0856,0;-4.0685,-2.9502,0;-4.752,-2.7692,0;-2.8364,-2.9465,0;-2.339,-2.079,0;-2.154,-2.7615,0;-1.4863,2.4339,0;-1.9837,1.5664,0;-3.1054,3.4961,0;-2.1054,3.4991,0;2.6003,.995,0;-1.3101,4.7514,0;3.8982,.2431,0;

Duplicates CHEMBL5199849

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199849.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199849.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199849.sdf

Formula	C₂₅H₃₁FN₄O₄
MW	470.54
InChIKey	HKBUSRPVKQXBON-VEORKLDJNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	67
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.48
logP	3.8838
PSA	101.98
MR	126.447
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-142.60161
PM7_Total_Energy_ev	-5880.03014
PM7_Electronic_Energy_ev	-52869.63888
PM7_Dipole_Debye	10.86994
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.254
PM7_LUMO_Energy_ev	-0.9
PM7_COSMO_Area_square_ang	468.16
PM7_COSMO_Volue_cubic_ang	567.35
PM7_Electron_Affinity_ev	0.9
PM7_Ionization_Energy_ev	8.254
PM7_Energy_Gap_ev	7.354
PM7_Global_Hardness_ev	3.677
PM7_Global_Softness_ev	0.27196083763937995
PM7_Chemical_Potential_ev	-4.577
PM7_Electronigativity_ev	4.577
PM7_Back_Donation_Energy_ev	-0.91925
PM7_Electrophilicity_ev	2.848644139243949
OPENEYE_Name	~{N}-[2-(cyclohexylamino)-2-oxo-ethyl]-4-(dimethylamino)-~{N}-[[2-fluoro-4-(hydroxycarbamoyl)phenyl]methyl]benzamide
SMILES	c1cc(c(cc1C(=O)NO)F)CN(C(=O)c2ccc(cc2)N(C)C)CC(=O)NC3CCCCC3
Canonical_SMILES	ONC(=O)c1ccc(c(c1)F)CN(C(=O)c1ccc(cc1)N(C)C)CC(=O)NC1CCCCC1
InChI	1/C25H31FN4O4/c1-29(2)21-12-10-17(11-13-21)25(33)30(16-23(31)27-20-6-4-3-5-7-20)15-19-9-8-18(14-22(19)26)24(32)28-34/h8-14,20,34H,3-7,15-16H2,1-2H3,(H,27,31)(H,28,32)/f/h27-28H
InChI_3D	1S/C25H31FN4O4/c1-29(2)21-12-10-17(11-13-21)25(33)30(16-23(31)27-20-6-4-3-5-7-20)15-19-9-8-18(14-22(19)26)24(32)28-34/h8-14,20,34H,3-7,15-16H2,1-2H3,(H,27,31)(H,28,32)
AuxInfo	1/1/N:22,23,16,17,18,19,20,1,4,2,3,5,6,7,24,25,8,9,10,21,11,12,15,14,13,34,27,26,28,29,32,31,30,33/E:(1,2)(4,5)(6,7)(10,11)(12,13)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s2d3;s1d7;s4;s5d6;s7d10;s8;s9;;;s16;s16;s17;s18;s19s20;;;s10;s15;s14;s15s21;s11s22s23;s13s24s25;d13;d14;d15;s26;s12;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s27;s33;/rC:;-4.3301,.495,0;-2.5951,.5001,0;-.8675,.4975,0;-4.3272,-.5102,0;-2.5922,-.5051,0;.8675,1.5027,0;-3.4641,.995,0;.8675,.4975,0;-.8675,1.5027,0;-3.4582,-1.0154,0;0,2.0104,0;-3.467,1.995,0;1.7328,-.0038,0;-2.6084,4.4976,0;-.4583,8.2914,0;-.1126,7.3531,0;-1.4428,8.467,0;-.758,6.5824,0;-2.0881,7.6963,0;-1.749,6.7501,0;-4.3198,-2.5179,0;-2.5877,-2.5128,0;-1.735,2.0001,0;-2.6054,3.4976,0;2.5995,.495,0;-1.7438,5.0001,0;-3.4552,-2.0154,0;-2.6025,2.4976,0;-4.3345,2.4925,0;1.7313,-1.0038,0;-3.4759,4.995,0;3.4648,-.0063,0;0,3.0104,0;0,-.5,0;-4.7635,.7443,0;-2.1632,.752,0;-1.3001,.2469,0;-4.7602,-.7602,0;-2.1577,-.7525,0;1.3012,1.7514,0;-.4583,8.7914,0;.034,8.3792,0;.3197,7.6043,0;.2096,6.9707,0;-1.8758,8.717,0;-1.2713,8.9367,0;-.3242,6.3337,0;-.9267,6.1117,0;-2.5219,7.4476,0;-2.4092,8.0797,0;-2.2415,6.6638,0;-4.571,-2.0856,0;-4.0685,-2.9502,0;-4.752,-2.7692,0;-2.8364,-2.9465,0;-2.339,-2.079,0;-2.154,-2.7615,0;-1.4863,2.4339,0;-1.9837,1.5664,0;-3.1054,3.4961,0;-2.1054,3.4991,0;2.6003,.995,0;-1.3101,4.7514,0;3.8982,.2431,0;
Duplicates	CHEMBL5199849
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199849.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199849.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199849.sdf