CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14986 (12167)

Formula C₂₄H₂₄ClFN₂O

MW 410.92

InChIKey KRTIYQIPSAGSBP-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.1

logP 6.6489

PSA 41.99

MR 117.046

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.40175

PM7_Total_Energy_ev -4672.42453

PM7_Electronic_Energy_ev -37970.49731

PM7_Dipole_Debye 3.0813

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.127

PM7_LUMO_Energy_ev -1.312

PM7_COSMO_Area_square_ang 417.3

PM7_COSMO_Volue_cubic_ang 487.13

PM7_Electron_Affinity_ev 1.312

PM7_Ionization_Energy_ev 9.127

PM7_Energy_Gap_ev 7.815

PM7_Global_Hardness_ev 3.9075

PM7_Global_Softness_ev 0.2559181062060141

PM7_Chemical_Potential_ev -5.2195

PM7_Electronigativity_ev 5.2195

PM7_Back_Donation_Energy_ev -0.976875

PM7_Electrophilicity_ev 3.4860115483045426

OPENEYE_Name (2~{R})-~{N}-(4-chlorophenyl)-2-[4-(6-fluoro-4-quinolyl)cyclohexyl]propanamide

SMILES c1cc(cc2c1nccc2C3CCC(CC3)C(C(=O)Nc4ccc(cc4)Cl)C)F

Canonical_SMILES Clc1ccc(cc1)NC(=O)[C@@H]([C@@H]1CC[C@@H](CC1)c1ccnc2c1cc(F)cc2)C

InChI 1/C24H24ClFN2O/c1-15(24(29)28-20-9-6-18(25)7-10-20)16-2-4-17(5-3-16)21-12-13-27-23-11-8-19(26)14-22(21)23/h6-17H,2-5H2,1H3,(H,28,29)/f/h28H

InChI_3D 1S/C24H24ClFN2O/c1-15(24(29)28-20-9-6-18(25)7-10-20)16-2-4-17(5-3-16)21-12-13-27-23-11-8-19(26)14-22(21)23/h6-17H,2-5H2,1H3,(H,28,29)/t15-,16-,17+/m1/s1

AuxInfo 1/1/N:23,19,20,17,18,5,6,4,2,3,1,7,9,8,24,22,21,15,14,13,11,10,12,16,29,28,25,26,27/E:(2,3)(4,5)(6,7)(9,10)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCCCNNOFClHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;d7;s8;s7d10;s1s10;s2d3;s4d8;s5d6;;;;s17;s18;s11s17s18;s19s20;;s16s22s23;s9d12;s13s16;d16;s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s23;s24;s26;/rC:.8707,1.5185,0;6.844,-7.3127,0;6.8588,-5.5777,0;0,1.0089,0;7.8492,-7.3212,0;7.864,-5.5863,0;3.4805,-.0073,0;.8707,-.4993,0;3.4848,1.0014,0;1.7371,0,0;2.6039,-.5053,0;1.7414,1.0089,0;6.3539,-6.441,0;;8.3643,-6.4581,0;4.8614,-5.5622,0;2.2433,-3.1917,0;3.5796,-2.0852,0;2.8843,-3.966,0;4.2207,-2.8594,0;2.5941,-2.2553,0;3.8763,-3.8038,0;3.8529,-6.5537,0;3.8614,-5.5537,0;2.6125,1.5125,0;5.354,-6.4324,0;5.3687,-4.7005,0;-.8653,-.5013,0;9.3642,-6.4666,0;.8707,2.0185,0;6.5897,-7.7432,0;6.6119,-5.143,0;-.4338,1.2576,0;8.0942,-7.7571,0;8.1164,-5.1547,0;3.9121,-.2597,0;.8712,-.9993,0;3.9191,1.2491,0;1.8124,-2.9381,0;1.919,-3.5723,0;4.014,-1.8376,0;3.4108,-1.6146,0;2.4492,-4.2123,0;3.0504,-4.4376,0;4.653,-3.1106,0;4.5438,-2.4779,0;2.1024,-2.1648,0;4.3683,-3.8928,0;4.3529,-6.5579,0;3.3529,-6.5494,0;3.8486,-7.0536,0;3.3614,-5.5494,0;5.1003,-6.8633,0;

Duplicates DB14986

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14986.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14986.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14986.sdf

Formula	C₂₄H₂₄ClFN₂O
MW	410.92
InChIKey	KRTIYQIPSAGSBP-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.1
logP	6.6489
PSA	41.99
MR	117.046
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.40175
PM7_Total_Energy_ev	-4672.42453
PM7_Electronic_Energy_ev	-37970.49731
PM7_Dipole_Debye	3.0813
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.127
PM7_LUMO_Energy_ev	-1.312
PM7_COSMO_Area_square_ang	417.3
PM7_COSMO_Volue_cubic_ang	487.13
PM7_Electron_Affinity_ev	1.312
PM7_Ionization_Energy_ev	9.127
PM7_Energy_Gap_ev	7.815
PM7_Global_Hardness_ev	3.9075
PM7_Global_Softness_ev	0.2559181062060141
PM7_Chemical_Potential_ev	-5.2195
PM7_Electronigativity_ev	5.2195
PM7_Back_Donation_Energy_ev	-0.976875
PM7_Electrophilicity_ev	3.4860115483045426
OPENEYE_Name	(2~{R})-~{N}-(4-chlorophenyl)-2-[4-(6-fluoro-4-quinolyl)cyclohexyl]propanamide
SMILES	c1cc(cc2c1nccc2C3CCC(CC3)C(C(=O)Nc4ccc(cc4)Cl)C)F
Canonical_SMILES	Clc1ccc(cc1)NC(=O)[C@@H]([C@@H]1CC[C@@H](CC1)c1ccnc2c1cc(F)cc2)C
InChI	1/C24H24ClFN2O/c1-15(24(29)28-20-9-6-18(25)7-10-20)16-2-4-17(5-3-16)21-12-13-27-23-11-8-19(26)14-22(21)23/h6-17H,2-5H2,1H3,(H,28,29)/f/h28H
InChI_3D	1S/C24H24ClFN2O/c1-15(24(29)28-20-9-6-18(25)7-10-20)16-2-4-17(5-3-16)21-12-13-27-23-11-8-19(26)14-22(21)23/h6-17H,2-5H2,1H3,(H,28,29)/t15-,16-,17+/m1/s1
AuxInfo	1/1/N:23,19,20,17,18,5,6,4,2,3,1,7,9,8,24,22,21,15,14,13,11,10,12,16,29,28,25,26,27/E:(2,3)(4,5)(6,7)(9,10)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCCCNNOFClHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;d7;s8;s7d10;s1s10;s2d3;s4d8;s5d6;;;;s17;s18;s11s17s18;s19s20;;s16s22s23;s9d12;s13s16;d16;s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s23;s24;s26;/rC:.8707,1.5185,0;6.844,-7.3127,0;6.8588,-5.5777,0;0,1.0089,0;7.8492,-7.3212,0;7.864,-5.5863,0;3.4805,-.0073,0;.8707,-.4993,0;3.4848,1.0014,0;1.7371,0,0;2.6039,-.5053,0;1.7414,1.0089,0;6.3539,-6.441,0;;8.3643,-6.4581,0;4.8614,-5.5622,0;2.2433,-3.1917,0;3.5796,-2.0852,0;2.8843,-3.966,0;4.2207,-2.8594,0;2.5941,-2.2553,0;3.8763,-3.8038,0;3.8529,-6.5537,0;3.8614,-5.5537,0;2.6125,1.5125,0;5.354,-6.4324,0;5.3687,-4.7005,0;-.8653,-.5013,0;9.3642,-6.4666,0;.8707,2.0185,0;6.5897,-7.7432,0;6.6119,-5.143,0;-.4338,1.2576,0;8.0942,-7.7571,0;8.1164,-5.1547,0;3.9121,-.2597,0;.8712,-.9993,0;3.9191,1.2491,0;1.8124,-2.9381,0;1.919,-3.5723,0;4.014,-1.8376,0;3.4108,-1.6146,0;2.4492,-4.2123,0;3.0504,-4.4376,0;4.653,-3.1106,0;4.5438,-2.4779,0;2.1024,-2.1648,0;4.3683,-3.8928,0;4.3529,-6.5579,0;3.3529,-6.5494,0;3.8486,-7.0536,0;3.3614,-5.5494,0;5.1003,-6.8633,0;
Duplicates	DB14986
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14986.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14986.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14986.sdf