CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191872_p7 (2534214)

Formula C₁₇H₂₄N₃O₂

MW 302.4

InChIKey IIBHWWPTPAITJL-XXAVRCEHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 48

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 2.13

logP 3.4236

PSA 61.81

MR 93.6331

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 106.37196

PM7_Total_Energy_ev -3554.20377

PM7_Electronic_Energy_ev -28270.41484

PM7_Dipole_Debye 11.03069

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.689

PM7_LUMO_Energy_ev -3.367

PM7_COSMO_Area_square_ang 323.75

PM7_COSMO_Volue_cubic_ang 376.6

PM7_Electron_Affinity_ev 3.367

PM7_Ionization_Energy_ev 10.689

PM7_Energy_Gap_ev 7.322

PM7_Global_Hardness_ev 3.661

PM7_Global_Softness_ev 0.27314941272876264

PM7_Chemical_Potential_ev -7.028

PM7_Electronigativity_ev 7.028

PM7_Back_Donation_Energy_ev -0.91525

PM7_Electrophilicity_ev 6.745804971319312

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

SMILES c1c2cc(c(cc2ncc1N)OCCC[NH+]3CCCC3)OC

Canonical_SMILES COc1cc2cc(N)cnc2cc1OCCC[NH+]1CCCC1

InChI 1/C17H23N3O2/c1-21-16-10-13-9-14(18)12-19-15(13)11-17(16)22-8-4-7-20-5-2-3-6-20/h9-12H,2-8,18H2,1H3/p+1/fC17H24N3O2/h20H/q+1

InChI_3D 1S/C17H23N3O2/c1-21-16-10-13-9-14(18)12-19-15(13)11-17(16)22-8-4-7-20-5-2-3-6-20/h9-12H,2-8,18H2,1H3/p+1

AuxInfo 1/1/N:14,10,11,15,12,13,16,17,1,2,3,4,5,7,6,8,9,20,18,19,21,22/E:(2,3)(5,6)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCNN+NOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;s3s5;s1d4;d2;d3s8;;s10;s10;s11;;;s15;s15;s4d6;s12s13s16;s7;s8s14;s9s17;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s20;s20;s19;/rC:2.6039,-.5053,0;.8707,-.4993,0;.8707,1.5185,0;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;3.4805,-.0073,0;;0,1.0089,0;-6.3795,-.0714,0;-6.5869,-1.0512,0;-5.3848,.0313,0;-5.7204,-1.5533,0;-.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;4.3437,-.5122,0;-.8653,-.5013,0;-.8675,1.5063,0;2.6011,-1.0053,0;.8712,-.9993,0;.8707,2.0185,0;3.9191,1.2491,0;-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;-.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;4.7781,-.2646,0;4.3409,-1.0121,0;-4.6795,-1.2849,0;

Duplicates CHEMBL5191872_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191872_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191872_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191872_p7.sdf

Formula	C₁₇H₂₄N₃O₂
MW	302.4
InChIKey	IIBHWWPTPAITJL-XXAVRCEHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	48
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	2.13
logP	3.4236
PSA	61.81
MR	93.6331
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	106.37196
PM7_Total_Energy_ev	-3554.20377
PM7_Electronic_Energy_ev	-28270.41484
PM7_Dipole_Debye	11.03069
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.689
PM7_LUMO_Energy_ev	-3.367
PM7_COSMO_Area_square_ang	323.75
PM7_COSMO_Volue_cubic_ang	376.6
PM7_Electron_Affinity_ev	3.367
PM7_Ionization_Energy_ev	10.689
PM7_Energy_Gap_ev	7.322
PM7_Global_Hardness_ev	3.661
PM7_Global_Softness_ev	0.27314941272876264
PM7_Chemical_Potential_ev	-7.028
PM7_Electronigativity_ev	7.028
PM7_Back_Donation_Energy_ev	-0.91525
PM7_Electrophilicity_ev	6.745804971319312
OPENEYE_Name	6-methoxy-7-(3-pyrrolidin-1-ium-1-ylpropoxy)quinolin-3-amine
SMILES	c1c2cc(c(cc2ncc1N)OCCC[NH+]3CCCC3)OC
Canonical_SMILES	COc1cc2cc(N)cnc2cc1OCCC[NH+]1CCCC1
InChI	1/C17H23N3O2/c1-21-16-10-13-9-14(18)12-19-15(13)11-17(16)22-8-4-7-20-5-2-3-6-20/h9-12H,2-8,18H2,1H3/p+1/fC17H24N3O2/h20H/q+1
InChI_3D	1S/C17H23N3O2/c1-21-16-10-13-9-14(18)12-19-15(13)11-17(16)22-8-4-7-20-5-2-3-6-20/h9-12H,2-8,18H2,1H3/p+1
AuxInfo	1/1/N:14,10,11,15,12,13,16,17,1,2,3,4,5,7,6,8,9,20,18,19,21,22/E:(2,3)(5,6)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCNN+NOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;s3s5;s1d4;d2;d3s8;;s10;s10;s11;;;s15;s15;s4d6;s12s13s16;s7;s8s14;s9s17;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s20;s20;s19;/rC:2.6039,-.5053,0;.8707,-.4993,0;.8707,1.5185,0;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;3.4805,-.0073,0;;0,1.0089,0;-6.3795,-.0714,0;-6.5869,-1.0512,0;-5.3848,.0313,0;-5.7204,-1.5533,0;-.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;4.3437,-.5122,0;-.8653,-.5013,0;-.8675,1.5063,0;2.6011,-1.0053,0;.8712,-.9993,0;.8707,2.0185,0;3.9191,1.2491,0;-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;-.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;4.7781,-.2646,0;4.3409,-1.0121,0;-4.6795,-1.2849,0;
Duplicates	CHEMBL5191872_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191872_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191872_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191872_p7.sdf