CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39085_p7 (12645)

Formula C₂₄H₂₆ClFN₅O₂

MW 470.95

InChIKey DJCJFPLICHHEEL-DEGVJRBBNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 61

Rotat_Bonds 11

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.61

logP 4.92808

PSA 114.68

MR 129.775

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 108.07064

PM7_Total_Energy_ev -5545.5047

PM7_Electronic_Energy_ev -48546.79672

PM7_Dipole_Debye 41.47553

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.24

PM7_LUMO_Energy_ev -4.039

PM7_COSMO_Area_square_ang 474.3

PM7_COSMO_Volue_cubic_ang 563.64

PM7_Electron_Affinity_ev 4.039

PM7_Ionization_Energy_ev 10.24

PM7_Energy_Gap_ev 6.201

PM7_Global_Hardness_ev 3.1005

PM7_Global_Softness_ev 0.32252862441541685

PM7_Chemical_Potential_ev -7.1395

PM7_Electronigativity_ev 7.1395

PM7_Back_Donation_Energy_ev -0.775125

PM7_Electrophilicity_ev 8.220038743751008

OPENEYE_Name [6-[[4-(3-chloro-4-fluoro-anilino)-3-cyano-7-ethoxy-6-quinolyl]amino]-6-oxo-hexyl]ammonium

SMILES C(#N)c1cnc2cc(c(cc2c1Nc3ccc(c(c3)Cl)F)NC(=O)CCCCC[NH3+])OCC

Canonical_SMILES CCOc1cc2ncc(c(c2cc1NC(=O)CCCCC[NH3+])Nc1ccc(c(c1)Cl)F)C#N

InChI 1/C24H25ClFN5O2/c1-2-33-22-12-20-17(11-21(22)31-23(32)6-4-3-5-9-27)24(15(13-28)14-29-20)30-16-7-8-19(26)18(25)10-16/h7-8,10-12,14H,2-6,9,27H2,1H3,(H,29,30)(H,31,32)/p+1/fC24H26ClFN5O2/h27,30-31H/q+1

InChI_3D 1S/C24H25ClFN5O2/c1-2-33-22-12-20-17(11-21(22)31-23(32)6-4-3-5-9-27)24(15(13-28)14-29-20)30-16-7-8-19(26)18(25)10-16/h7-8,10-12,14H,2-6,9,27H2,1H3,(H,29,30)(H,31,32)/p+1

AuxInfo 1/1/N:18,24,21,20,22,19,2,3,23,6,4,5,1,7,8,11,9,16,15,10,12,14,17,13,33,32,27,25,26,28,29,30,31/F:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOFClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;;;s1s7;d4;d5s9;s2d6;s4;d8s9;s5d12;s3;s6d15;;;s17;s19;s20;s21;s22;s18;t1;d7s10;s23;s11s13;s12s17;d17;s14s24;s15;s16;s2;s3;s4;s5;s6;s7;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s27;s27;s28;s29;s27;/rC:4.3437,-.5122,0;3.4532,-3.7601,0;4.3143,-4.2687,0;.8707,-.4993,0;.8707,1.5185,0;4.3314,-2.2636,0;3.4848,1.0014,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;3.4574,-2.7601,0;;2.6039,-.5053,0;0,1.0089,0;5.1883,-3.7722,0;5.2013,-2.7672,0;-.8638,-1.5013,0;-.8734,3.5063,0;-1.7291,-2.0025,0;-2.5944,-2.5038,0;-3.4597,-3.0051,0;-4.325,-3.5063,0;-5.1903,-4.0076,0;-.8705,2.5063,0;5.2069,-1.017,0;2.6125,1.5125,0;-6.0556,-4.5089,0;2.5941,-2.2553,0;-.8653,-.5013,0;.0029,-2,0;-.8675,1.5063,0;6.0493,-4.2809,0;6.0708,-2.2733,0;3.0185,-4.0071,0;4.31,-4.7687,0;.8712,-.9993,0;.8707,2.0185,0;4.3334,-1.7636,0;3.9191,1.2491,0;-1.3734,3.5048,0;-.3734,3.5078,0;-.8749,4.0063,0;-1.4785,-2.4352,0;-1.9798,-1.5699,0;-2.3438,-2.9365,0;-2.845,-2.0712,0;-3.2091,-3.4377,0;-3.7103,-2.5724,0;-4.0744,-3.939,0;-4.5756,-3.0737,0;-4.9396,-4.4403,0;-5.4409,-3.575,0;-1.3705,2.5048,0;-.3705,2.5078,0;-5.8049,-4.9415,0;-6.3062,-4.0762,0;2.1597,-2.5029,0;-1.2987,-.2519,0;-6.4882,-4.7595,0;

Duplicates ChEBI39085_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39085_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39085_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39085_p7.sdf

Formula	C₂₄H₂₆ClFN₅O₂
MW	470.95
InChIKey	DJCJFPLICHHEEL-DEGVJRBBNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	61
Rotat_Bonds	11
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.61
logP	4.92808
PSA	114.68
MR	129.775
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	108.07064
PM7_Total_Energy_ev	-5545.5047
PM7_Electronic_Energy_ev	-48546.79672
PM7_Dipole_Debye	41.47553
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.24
PM7_LUMO_Energy_ev	-4.039
PM7_COSMO_Area_square_ang	474.3
PM7_COSMO_Volue_cubic_ang	563.64
PM7_Electron_Affinity_ev	4.039
PM7_Ionization_Energy_ev	10.24
PM7_Energy_Gap_ev	6.201
PM7_Global_Hardness_ev	3.1005
PM7_Global_Softness_ev	0.32252862441541685
PM7_Chemical_Potential_ev	-7.1395
PM7_Electronigativity_ev	7.1395
PM7_Back_Donation_Energy_ev	-0.775125
PM7_Electrophilicity_ev	8.220038743751008
OPENEYE_Name	[6-[[4-(3-chloro-4-fluoro-anilino)-3-cyano-7-ethoxy-6-quinolyl]amino]-6-oxo-hexyl]ammonium
SMILES	C(#N)c1cnc2cc(c(cc2c1Nc3ccc(c(c3)Cl)F)NC(=O)CCCCC[NH3+])OCC
Canonical_SMILES	CCOc1cc2ncc(c(c2cc1NC(=O)CCCCC[NH3+])Nc1ccc(c(c1)Cl)F)C#N
InChI	1/C24H25ClFN5O2/c1-2-33-22-12-20-17(11-21(22)31-23(32)6-4-3-5-9-27)24(15(13-28)14-29-20)30-16-7-8-19(26)18(25)10-16/h7-8,10-12,14H,2-6,9,27H2,1H3,(H,29,30)(H,31,32)/p+1/fC24H26ClFN5O2/h27,30-31H/q+1
InChI_3D	1S/C24H25ClFN5O2/c1-2-33-22-12-20-17(11-21(22)31-23(32)6-4-3-5-9-27)24(15(13-28)14-29-20)30-16-7-8-19(26)18(25)10-16/h7-8,10-12,14H,2-6,9,27H2,1H3,(H,29,30)(H,31,32)/p+1
AuxInfo	1/1/N:18,24,21,20,22,19,2,3,23,6,4,5,1,7,8,11,9,16,15,10,12,14,17,13,33,32,27,25,26,28,29,30,31/F:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOFClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;;;s1s7;d4;d5s9;s2d6;s4;d8s9;s5d12;s3;s6d15;;;s17;s19;s20;s21;s22;s18;t1;d7s10;s23;s11s13;s12s17;d17;s14s24;s15;s16;s2;s3;s4;s5;s6;s7;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s27;s27;s28;s29;s27;/rC:4.3437,-.5122,0;3.4532,-3.7601,0;4.3143,-4.2687,0;.8707,-.4993,0;.8707,1.5185,0;4.3314,-2.2636,0;3.4848,1.0014,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;3.4574,-2.7601,0;;2.6039,-.5053,0;0,1.0089,0;5.1883,-3.7722,0;5.2013,-2.7672,0;-.8638,-1.5013,0;-.8734,3.5063,0;-1.7291,-2.0025,0;-2.5944,-2.5038,0;-3.4597,-3.0051,0;-4.325,-3.5063,0;-5.1903,-4.0076,0;-.8705,2.5063,0;5.2069,-1.017,0;2.6125,1.5125,0;-6.0556,-4.5089,0;2.5941,-2.2553,0;-.8653,-.5013,0;.0029,-2,0;-.8675,1.5063,0;6.0493,-4.2809,0;6.0708,-2.2733,0;3.0185,-4.0071,0;4.31,-4.7687,0;.8712,-.9993,0;.8707,2.0185,0;4.3334,-1.7636,0;3.9191,1.2491,0;-1.3734,3.5048,0;-.3734,3.5078,0;-.8749,4.0063,0;-1.4785,-2.4352,0;-1.9798,-1.5699,0;-2.3438,-2.9365,0;-2.845,-2.0712,0;-3.2091,-3.4377,0;-3.7103,-2.5724,0;-4.0744,-3.939,0;-4.5756,-3.0737,0;-4.9396,-4.4403,0;-5.4409,-3.575,0;-1.3705,2.5048,0;-.3705,2.5078,0;-5.8049,-4.9415,0;-6.3062,-4.0762,0;2.1597,-2.5029,0;-1.2987,-.2519,0;-6.4882,-4.7595,0;
Duplicates	ChEBI39085_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39085_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39085_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39085_p7.sdf