CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112224_p0 (13385)

Formula C₂₄H₃₂N₂O₃

MW 396.53

InChIKey WQCBKSDRUBLOAQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 8

Unbranched_Chain 6

Chiral_Centers 2

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.08

logP 4.3017

PSA 51.54

MR 121.017

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -108.29803

PM7_Total_Energy_ev -4638.80723

PM7_Electronic_Energy_ev -40572.03521

PM7_Dipole_Debye 4.99845

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.031

PM7_LUMO_Energy_ev -1.046

PM7_COSMO_Area_square_ang 434.48

PM7_COSMO_Volue_cubic_ang 500.1

PM7_Electron_Affinity_ev 1.046

PM7_Ionization_Energy_ev 9.031

PM7_Energy_Gap_ev 7.985

PM7_Global_Hardness_ev 3.9925

PM7_Global_Softness_ev 0.25046963055729493

PM7_Chemical_Potential_ev -5.0385

PM7_Electronigativity_ev 5.0385

PM7_Back_Donation_Energy_ev -0.998125

PM7_Electrophilicity_ev 3.1792714151534125

OPENEYE_Name [(1~{R},5~{S})-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1-hexyl-2-oxo-quinoline-4-carboxylate

SMILES c1ccc2c(c1)c(cc(=O)n2CCCCCC)C(=O)OC3CC4CCC(C3)N4C

Canonical_SMILES CCCCCCn1c(=O)cc(c2c1cccc2)C(=O)O[C@@H]1C[C@H]2CC[C@@H](C1)N2C

InChI 1/C24H32N2O3/c1-3-4-5-8-13-26-22-10-7-6-9-20(22)21(16-23(26)27)24(28)29-19-14-17-11-12-18(15-19)25(17)2/h6-7,9-10,16-19H,3-5,8,11-15H2,1-2H3

InChI_3D 1S/C24H32N2O3/c1-3-4-5-8-13-26-22-10-7-6-9-20(22)21(16-23(26)27)24(28)29-19-14-17-11-12-18(15-19)25(17)2/h6-7,9-10,16-19H,3-5,8,11-15H2,1-2H3/t17-,18+,19-

AuxInfo 1/0/N:18,19,20,21,22,1,2,23,3,4,11,12,24,13,14,7,15,16,17,5,8,6,9,10,26,25,27,28,29/E:(11,12)(14,15)(17,18)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5d7;s7;s8;;s11;;;s11s13;s12s14;s13s14;;;s18;s20;s21;s22;s23;s6s9s24;s15s16s19;d9;d10;s10s17;s1;s2;s3;s4;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;3.4805,-.0073,0;2.6039,-.5053,0;3.4848,1.0014,0;2.5983,-1.5053,0;2.2802,-6.5244,0;3.254,-6.752,0;1.8192,-3.6162,0;2.6051,-3.9686,0;1.2937,-4.9608,0;2.4,-5.3307,0;3.456,-3.0101,0;3.6271,6.5096,0;-.9983,-5.7879,0;2.6271,6.5125,0;2.6242,5.5125,0;2.6212,4.5125,0;2.6183,3.5125,0;2.6154,2.5125,0;2.6125,1.5125,0;-.0293,-5.5408,0;4.3535,1.4968,0;1.7295,-2.0004,0;3.4615,-2.0101,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;3.9121,-.2597,0;2.2974,-7.0241,0;1.8023,-6.6715,0;3.7339,-6.6119,0;3.2676,-7.2518,0;1.3234,-3.5513,0;1.7632,-3.1193,0;3.1051,-3.9737,0;2.9293,-4.3492,0;.9331,-4.6145,0;2.8905,-5.2334,0;3.9229,-3.1889,0;3.6285,7.0096,0;3.6256,6.0096,0;4.1271,6.5081,0;-.8748,-6.2724,0;-1.1219,-5.3034,0;-1.4828,-5.9114,0;2.1271,6.5139,0;2.6285,7.0125,0;3.1242,5.511,0;2.1242,5.5139,0;3.1212,4.511,0;2.1212,4.5139,0;3.1183,3.511,0;2.1183,3.5139,0;3.1154,2.511,0;2.1154,2.514,0;

Duplicates CHEMBL112224_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112224_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112224_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112224_p0.sdf

Formula	C₂₄H₃₂N₂O₃
MW	396.53
InChIKey	WQCBKSDRUBLOAQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	8
Unbranched_Chain	6
Chiral_Centers	2
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.08
logP	4.3017
PSA	51.54
MR	121.017
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-108.29803
PM7_Total_Energy_ev	-4638.80723
PM7_Electronic_Energy_ev	-40572.03521
PM7_Dipole_Debye	4.99845
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.031
PM7_LUMO_Energy_ev	-1.046
PM7_COSMO_Area_square_ang	434.48
PM7_COSMO_Volue_cubic_ang	500.1
PM7_Electron_Affinity_ev	1.046
PM7_Ionization_Energy_ev	9.031
PM7_Energy_Gap_ev	7.985
PM7_Global_Hardness_ev	3.9925
PM7_Global_Softness_ev	0.25046963055729493
PM7_Chemical_Potential_ev	-5.0385
PM7_Electronigativity_ev	5.0385
PM7_Back_Donation_Energy_ev	-0.998125
PM7_Electrophilicity_ev	3.1792714151534125
OPENEYE_Name	[(1~{R},5~{S})-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1-hexyl-2-oxo-quinoline-4-carboxylate
SMILES	c1ccc2c(c1)c(cc(=O)n2CCCCCC)C(=O)OC3CC4CCC(C3)N4C
Canonical_SMILES	CCCCCCn1c(=O)cc(c2c1cccc2)C(=O)O[C@@H]1C[C@H]2CC[C@@H](C1)N2C
InChI	1/C24H32N2O3/c1-3-4-5-8-13-26-22-10-7-6-9-20(22)21(16-23(26)27)24(28)29-19-14-17-11-12-18(15-19)25(17)2/h6-7,9-10,16-19H,3-5,8,11-15H2,1-2H3
InChI_3D	1S/C24H32N2O3/c1-3-4-5-8-13-26-22-10-7-6-9-20(22)21(16-23(26)27)24(28)29-19-14-17-11-12-18(15-19)25(17)2/h6-7,9-10,16-19H,3-5,8,11-15H2,1-2H3/t17-,18+,19-
AuxInfo	1/0/N:18,19,20,21,22,1,2,23,3,4,11,12,24,13,14,7,15,16,17,5,8,6,9,10,26,25,27,28,29/E:(11,12)(14,15)(17,18)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5d7;s7;s8;;s11;;;s11s13;s12s14;s13s14;;;s18;s20;s21;s22;s23;s6s9s24;s15s16s19;d9;d10;s10s17;s1;s2;s3;s4;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;3.4805,-.0073,0;2.6039,-.5053,0;3.4848,1.0014,0;2.5983,-1.5053,0;2.2802,-6.5244,0;3.254,-6.752,0;1.8192,-3.6162,0;2.6051,-3.9686,0;1.2937,-4.9608,0;2.4,-5.3307,0;3.456,-3.0101,0;3.6271,6.5096,0;-.9983,-5.7879,0;2.6271,6.5125,0;2.6242,5.5125,0;2.6212,4.5125,0;2.6183,3.5125,0;2.6154,2.5125,0;2.6125,1.5125,0;-.0293,-5.5408,0;4.3535,1.4968,0;1.7295,-2.0004,0;3.4615,-2.0101,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;3.9121,-.2597,0;2.2974,-7.0241,0;1.8023,-6.6715,0;3.7339,-6.6119,0;3.2676,-7.2518,0;1.3234,-3.5513,0;1.7632,-3.1193,0;3.1051,-3.9737,0;2.9293,-4.3492,0;.9331,-4.6145,0;2.8905,-5.2334,0;3.9229,-3.1889,0;3.6285,7.0096,0;3.6256,6.0096,0;4.1271,6.5081,0;-.8748,-6.2724,0;-1.1219,-5.3034,0;-1.4828,-5.9114,0;2.1271,6.5139,0;2.6285,7.0125,0;3.1242,5.511,0;2.1242,5.5139,0;3.1212,4.511,0;2.1212,4.5139,0;3.1183,3.511,0;2.1183,3.5139,0;3.1154,2.511,0;2.1154,2.514,0;
Duplicates	CHEMBL112224_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112224_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112224_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112224_p0.sdf