CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06429_s0 (5838)

Formula C₂₅H₂₂N₂O₂

MW 382.46

InChIKey BIAVGWDGIJKWRM-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.65

logP 5.8794

PSA 62.22

MR 116.299

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 11.41458

PM7_Total_Energy_ev -4329.84513

PM7_Electronic_Energy_ev -37165.71061

PM7_Dipole_Debye 3.42909

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.113

PM7_LUMO_Energy_ev -1.375

PM7_COSMO_Area_square_ang 401.19

PM7_COSMO_Volue_cubic_ang 464.61

PM7_Electron_Affinity_ev 1.375

PM7_Ionization_Energy_ev 9.113

PM7_Energy_Gap_ev 7.738

PM7_Global_Hardness_ev 3.869

PM7_Global_Softness_ev 0.25846471956577927

PM7_Chemical_Potential_ev -5.244

PM7_Electronigativity_ev 5.244

PM7_Back_Donation_Energy_ev -0.96725

PM7_Electrophilicity_ev 3.5538299302145258

OPENEYE_Name 3-hydroxy-2-phenyl-~{N}-[(1~{S})-1-phenylpropyl]quinoline-4-carboxamide

SMILES c1ccc(cc1)c2c(c(c3ccccc3n2)C(=O)NC(c4ccccc4)CC)O

Canonical_SMILES CC[C@@H](c1ccccc1)NC(=O)c1c(O)c(nc2c1cccc2)c1ccccc1

InChI 1/C25H22N2O2/c1-2-20(17-11-5-3-6-12-17)27-25(29)22-19-15-9-10-16-21(19)26-23(24(22)28)18-13-7-4-8-14-18/h3-16,20,28H,2H2,1H3,(H,27,29)/f/h27H

InChI_3D 1S/C25H22N2O2/c1-2-20(17-11-5-3-6-12-17)27-25(29)22-19-15-9-10-16-21(19)26-23(24(22)28)18-13-7-4-8-14-18/h3-16,20,28H,2H2,1H3,(H,27,29)/t20-/m0/s1

AuxInfo 1/1/N:23,24,2,1,6,7,4,5,3,8,12,13,10,11,9,14,18,16,15,25,19,17,21,20,22,26,27,29,28/E:(5,6)(7,8)(11,12)(13,14)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;s15;d12s13;d14s15;d17;s16s20;s17;;s23;s18s24;s19d21;s22s25;d22;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s23;s23;s23;s24;s24;s25;s27;s29;/rC:6.0999,2.4927,0;3.4308,-7.5204,0;;6.0974,1.4926,0;5.238,2.9998,0;4.3011,-7.0278,0;2.5661,-7.0181,0;0,1.0089,0;.8707,-.4993,0;5.2242,.9947,0;4.3648,2.5019,0;4.3067,-6.0226,0;2.5717,-6.0129,0;.8707,1.5185,0;1.7371,0,0;4.3535,1.4968,0;2.6039,-.5053,0;3.442,-5.5101,0;1.7414,1.0089,0;3.4805,-.0073,0;3.4848,1.0014,0;2.5941,-2.2553,0;5.4518,-3.7712,0;4.4518,-3.7657,0;3.4518,-3.7601,0;2.6125,1.5125,0;3.4574,-2.7601,0;1.7253,-2.7504,0;4.3437,-.5122,0;6.5342,2.7404,0;3.428,-8.0204,0;-.4326,-.2506,0;6.5295,1.241,0;5.2414,3.4998,0;4.7323,-7.2808,0;2.1321,-7.2663,0;-.4338,1.2576,0;.8712,-.9993,0;5.2231,.4947,0;3.9338,2.7554,0;4.7418,-5.7763,0;2.1394,-5.7618,0;.8707,2.0185,0;5.449,-4.2712,0;5.4545,-3.2712,0;5.9518,-3.774,0;4.4546,-3.2657,0;4.449,-4.2656,0;2.9518,-3.7573,0;3.8918,-2.5125,0;4.3409,-1.0121,0;

Duplicates DB06429_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06429_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06429_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06429_s0.sdf

Formula	C₂₅H₂₂N₂O₂
MW	382.46
InChIKey	BIAVGWDGIJKWRM-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.65
logP	5.8794
PSA	62.22
MR	116.299
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	11.41458
PM7_Total_Energy_ev	-4329.84513
PM7_Electronic_Energy_ev	-37165.71061
PM7_Dipole_Debye	3.42909
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.113
PM7_LUMO_Energy_ev	-1.375
PM7_COSMO_Area_square_ang	401.19
PM7_COSMO_Volue_cubic_ang	464.61
PM7_Electron_Affinity_ev	1.375
PM7_Ionization_Energy_ev	9.113
PM7_Energy_Gap_ev	7.738
PM7_Global_Hardness_ev	3.869
PM7_Global_Softness_ev	0.25846471956577927
PM7_Chemical_Potential_ev	-5.244
PM7_Electronigativity_ev	5.244
PM7_Back_Donation_Energy_ev	-0.96725
PM7_Electrophilicity_ev	3.5538299302145258
OPENEYE_Name	3-hydroxy-2-phenyl-~{N}-[(1~{S})-1-phenylpropyl]quinoline-4-carboxamide
SMILES	c1ccc(cc1)c2c(c(c3ccccc3n2)C(=O)NC(c4ccccc4)CC)O
Canonical_SMILES	CC[C@@H](c1ccccc1)NC(=O)c1c(O)c(nc2c1cccc2)c1ccccc1
InChI	1/C25H22N2O2/c1-2-20(17-11-5-3-6-12-17)27-25(29)22-19-15-9-10-16-21(19)26-23(24(22)28)18-13-7-4-8-14-18/h3-16,20,28H,2H2,1H3,(H,27,29)/f/h27H
InChI_3D	1S/C25H22N2O2/c1-2-20(17-11-5-3-6-12-17)27-25(29)22-19-15-9-10-16-21(19)26-23(24(22)28)18-13-7-4-8-14-18/h3-16,20,28H,2H2,1H3,(H,27,29)/t20-/m0/s1
AuxInfo	1/1/N:23,24,2,1,6,7,4,5,3,8,12,13,10,11,9,14,18,16,15,25,19,17,21,20,22,26,27,29,28/E:(5,6)(7,8)(11,12)(13,14)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;s15;d12s13;d14s15;d17;s16s20;s17;;s23;s18s24;s19d21;s22s25;d22;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s23;s23;s23;s24;s24;s25;s27;s29;/rC:6.0999,2.4927,0;3.4308,-7.5204,0;;6.0974,1.4926,0;5.238,2.9998,0;4.3011,-7.0278,0;2.5661,-7.0181,0;0,1.0089,0;.8707,-.4993,0;5.2242,.9947,0;4.3648,2.5019,0;4.3067,-6.0226,0;2.5717,-6.0129,0;.8707,1.5185,0;1.7371,0,0;4.3535,1.4968,0;2.6039,-.5053,0;3.442,-5.5101,0;1.7414,1.0089,0;3.4805,-.0073,0;3.4848,1.0014,0;2.5941,-2.2553,0;5.4518,-3.7712,0;4.4518,-3.7657,0;3.4518,-3.7601,0;2.6125,1.5125,0;3.4574,-2.7601,0;1.7253,-2.7504,0;4.3437,-.5122,0;6.5342,2.7404,0;3.428,-8.0204,0;-.4326,-.2506,0;6.5295,1.241,0;5.2414,3.4998,0;4.7323,-7.2808,0;2.1321,-7.2663,0;-.4338,1.2576,0;.8712,-.9993,0;5.2231,.4947,0;3.9338,2.7554,0;4.7418,-5.7763,0;2.1394,-5.7618,0;.8707,2.0185,0;5.449,-4.2712,0;5.4545,-3.2712,0;5.9518,-3.774,0;4.4546,-3.2657,0;4.449,-4.2656,0;2.9518,-3.7573,0;3.8918,-2.5125,0;4.3409,-1.0121,0;
Duplicates	DB06429_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06429_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06429_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06429_s0.sdf