CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194471_p7 (2537082)

Formula C₁₈H₂₆N₃O₂

MW 316.42

InChIKey OXMARWSLXCQYNC-VAHNWKGHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.8

logP 3.732

PSA 61.81

MR 98.5991

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 94.62492

PM7_Total_Energy_ev -3704.44171

PM7_Electronic_Energy_ev -30315.45049

PM7_Dipole_Debye 12.00894

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.744

PM7_LUMO_Energy_ev -3.29

PM7_COSMO_Area_square_ang 340.25

PM7_COSMO_Volue_cubic_ang 395.56

PM7_Electron_Affinity_ev 3.29

PM7_Ionization_Energy_ev 10.744

PM7_Energy_Gap_ev 7.454

PM7_Global_Hardness_ev 3.727

PM7_Global_Softness_ev 0.26831231553528306

PM7_Chemical_Potential_ev -7.017

PM7_Electronigativity_ev 7.017

PM7_Back_Donation_Energy_ev -0.93175

PM7_Electrophilicity_ev 6.6056196672927285

OPENEYE_Name 6-methoxy-3-methyl-7-(3-pyrrolidin-1-ium-1-ylpropoxy)quinolin-2-amine

SMILES c1c2cc(c(cc2nc(c1C)N)OCCC[NH+]3CCCC3)OC

Canonical_SMILES COc1cc2cc(C)c(nc2cc1OCCC[NH+]1CCCC1)N

InChI 1/C18H25N3O2/c1-13-10-14-11-16(22-2)17(12-15(14)20-18(13)19)23-9-5-8-21-6-3-4-7-21/h10-12H,3-9H2,1-2H3,(H2,19,20)/p+1/fC18H26N3O2/h21H,19H2/q+1

InChI_3D 1S/C18H25N3O2/c1-13-10-14-11-16(22-2)17(12-15(14)20-18(13)19)23-9-5-8-21-6-3-4-7-21/h10-12H,3-9H2,1-2H3,(H2,19,20)/p+1

AuxInfo 1/1/N:14,15,10,11,16,12,13,17,18,1,2,3,5,4,6,7,8,9,21,19,20,22,23/E:(3,4)(6,7)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1;s3s4;d2;d3s7;d5;;s10;s10;s11;s5;;;s16;s16;d6s9;s12s13s17;s9;s7s15;s8s18;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s21;s21;s20;/rC:2.6039,-.5053,0;.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;3.4805,-.0073,0;1.7414,1.0089,0;;0,1.0089,0;3.4848,1.0014,0;-6.3795,-.0714,0;-6.5869,-1.0512,0;-5.3848,.0313,0;-5.7204,-1.5533,0;4.3437,-.5122,0;-.8638,-1.5013,0;-2.5966,.5012,0;-3.4611,-.0014,0;-1.732,1.0038,0;2.6125,1.5125,0;-4.9741,-.8808,0;4.3535,1.4968,0;-.8653,-.5013,0;-.8675,1.5063,0;2.6011,-1.0053,0;.8712,-.9993,0;.8707,2.0185,0;-6.8767,-.0191,0;-6.379,.4286,0;-6.7907,-1.5078,0;-7.0625,-.8966,0;-5.4889,.5204,0;-4.9097,.1869,0;-5.3489,-1.888,0;-6.0146,-1.9576,0;4.5961,-.0806,0;4.0913,-.9438,0;4.7753,-.7646,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-2.8479,.9335,0;-2.3453,.0689,0;-3.2098,-.4336,0;-3.7124,.4309,0;-1.9833,1.436,0;-1.4808,.5715,0;4.3561,1.9968,0;4.7852,1.2445,0;-4.6795,-1.2849,0;

Duplicates CHEMBL5194471_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194471_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194471_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194471_p7.sdf

Formula	C₁₈H₂₆N₃O₂
MW	316.42
InChIKey	OXMARWSLXCQYNC-VAHNWKGHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.8
logP	3.732
PSA	61.81
MR	98.5991
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	94.62492
PM7_Total_Energy_ev	-3704.44171
PM7_Electronic_Energy_ev	-30315.45049
PM7_Dipole_Debye	12.00894
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.744
PM7_LUMO_Energy_ev	-3.29
PM7_COSMO_Area_square_ang	340.25
PM7_COSMO_Volue_cubic_ang	395.56
PM7_Electron_Affinity_ev	3.29
PM7_Ionization_Energy_ev	10.744
PM7_Energy_Gap_ev	7.454
PM7_Global_Hardness_ev	3.727
PM7_Global_Softness_ev	0.26831231553528306
PM7_Chemical_Potential_ev	-7.017
PM7_Electronigativity_ev	7.017
PM7_Back_Donation_Energy_ev	-0.93175
PM7_Electrophilicity_ev	6.6056196672927285
OPENEYE_Name	6-methoxy-3-methyl-7-(3-pyrrolidin-1-ium-1-ylpropoxy)quinolin-2-amine
SMILES	c1c2cc(c(cc2nc(c1C)N)OCCC[NH+]3CCCC3)OC
Canonical_SMILES	COc1cc2cc(C)c(nc2cc1OCCC[NH+]1CCCC1)N
InChI	1/C18H25N3O2/c1-13-10-14-11-16(22-2)17(12-15(14)20-18(13)19)23-9-5-8-21-6-3-4-7-21/h10-12H,3-9H2,1-2H3,(H2,19,20)/p+1/fC18H26N3O2/h21H,19H2/q+1
InChI_3D	1S/C18H25N3O2/c1-13-10-14-11-16(22-2)17(12-15(14)20-18(13)19)23-9-5-8-21-6-3-4-7-21/h10-12H,3-9H2,1-2H3,(H2,19,20)/p+1
AuxInfo	1/1/N:14,15,10,11,16,12,13,17,18,1,2,3,5,4,6,7,8,9,21,19,20,22,23/E:(3,4)(6,7)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1;s3s4;d2;d3s7;d5;;s10;s10;s11;s5;;;s16;s16;d6s9;s12s13s17;s9;s7s15;s8s18;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s21;s21;s20;/rC:2.6039,-.5053,0;.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;3.4805,-.0073,0;1.7414,1.0089,0;;0,1.0089,0;3.4848,1.0014,0;-6.3795,-.0714,0;-6.5869,-1.0512,0;-5.3848,.0313,0;-5.7204,-1.5533,0;4.3437,-.5122,0;-.8638,-1.5013,0;-2.5966,.5012,0;-3.4611,-.0014,0;-1.732,1.0038,0;2.6125,1.5125,0;-4.9741,-.8808,0;4.3535,1.4968,0;-.8653,-.5013,0;-.8675,1.5063,0;2.6011,-1.0053,0;.8712,-.9993,0;.8707,2.0185,0;-6.8767,-.0191,0;-6.379,.4286,0;-6.7907,-1.5078,0;-7.0625,-.8966,0;-5.4889,.5204,0;-4.9097,.1869,0;-5.3489,-1.888,0;-6.0146,-1.9576,0;4.5961,-.0806,0;4.0913,-.9438,0;4.7753,-.7646,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-2.8479,.9335,0;-2.3453,.0689,0;-3.2098,-.4336,0;-3.7124,.4309,0;-1.9833,1.436,0;-1.4808,.5715,0;4.3561,1.9968,0;4.7852,1.2445,0;-4.6795,-1.2849,0;
Duplicates	CHEMBL5194471_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194471_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194471_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194471_p7.sdf