CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185925_p7 (2527747)

Formula C₂₅H₃₂N₃O₂

MW 406.55

InChIKey RKABCGHZIDEUNT-WOSVOGBGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.99

logP 5.2537

PSA 47.82

MR 127.987

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 120.66271

PM7_Total_Energy_ev -4644.84284

PM7_Electronic_Energy_ev -41832.65767

PM7_Dipole_Debye 20.12416

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.34

PM7_LUMO_Energy_ev -3.132

PM7_COSMO_Area_square_ang 441.53

PM7_COSMO_Volue_cubic_ang 518.15

PM7_Electron_Affinity_ev 3.132

PM7_Ionization_Energy_ev 10.34

PM7_Energy_Gap_ev 7.208

PM7_Global_Hardness_ev 3.604

PM7_Global_Softness_ev 0.27746947835738067

PM7_Chemical_Potential_ev -6.736

PM7_Electronigativity_ev 6.736

PM7_Back_Donation_Energy_ev -0.901

PM7_Electrophilicity_ev 6.294907880133185

OPENEYE_Name ~{N}-benzyl-6-methoxy-3-methyl-7-(3-pyrrolidin-1-ium-1-ylpropoxy)quinolin-2-amine

SMILES c1ccc(cc1)CNc2c(cc3cc(c(cc3n2)OCCC[NH+]4CCCC4)OC)C

Canonical_SMILES COc1cc2cc(C)c(nc2cc1OCCC[NH+]1CCCC1)NCc1ccccc1

InChI 1/C25H31N3O2/c1-19-15-21-16-23(29-2)24(30-14-8-13-28-11-6-7-12-28)17-22(21)27-25(19)26-18-20-9-4-3-5-10-20/h3-5,9-10,15-17H,6-8,11-14,18H2,1-2H3,(H,26,27)/p+1/fC25H32N3O2/h26,28H/q+1

InChI_3D 1S/C25H31N3O2/c1-19-15-21-16-23(29-2)24(30-14-8-13-28-11-6-7-12-28)17-22(21)27-25(19)26-18-20-9-4-3-5-10-20/h3-5,9-10,15-17H,6-8,11-14,18H2,1-2H3,(H,26,27)/p+1

AuxInfo 1/1/N:20,21,1,2,3,16,17,23,4,5,18,19,24,25,6,7,8,22,11,10,9,12,13,14,15,28,26,27,29,30/E:(4,5)(6,7)(9,10)(11,12)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d6s7;d4s5;s6;s8s9;d7;d8s13;d11;;s16;s16;s17;s11;;s10;;s23;s23;d12s15;s18s19s24;s15s22;s13s21;s14s25;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s28;s27;/rC:4.3749,5.5071,0;5.2397,5.005,0;3.5047,5.0143,0;5.2343,3.9998,0;3.4994,4.0091,0;2.6039,-.5053,0;.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;4.3642,3.4967,0;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;4.3588,2.4968,0;-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;4.3775,6.0071,0;5.6737,5.2533,0;3.0734,5.2672,0;5.6668,3.7488,0;3.0643,3.7627,0;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;4.8588,2.4941,0;3.8588,2.4994,0;-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;4.7852,1.2445,0;-4.6795,-1.2849,0;

Duplicates CHEMBL5185925_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185925_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185925_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185925_p7.sdf

Formula	C₂₅H₃₂N₃O₂
MW	406.55
InChIKey	RKABCGHZIDEUNT-WOSVOGBGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.99
logP	5.2537
PSA	47.82
MR	127.987
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	120.66271
PM7_Total_Energy_ev	-4644.84284
PM7_Electronic_Energy_ev	-41832.65767
PM7_Dipole_Debye	20.12416
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.34
PM7_LUMO_Energy_ev	-3.132
PM7_COSMO_Area_square_ang	441.53
PM7_COSMO_Volue_cubic_ang	518.15
PM7_Electron_Affinity_ev	3.132
PM7_Ionization_Energy_ev	10.34
PM7_Energy_Gap_ev	7.208
PM7_Global_Hardness_ev	3.604
PM7_Global_Softness_ev	0.27746947835738067
PM7_Chemical_Potential_ev	-6.736
PM7_Electronigativity_ev	6.736
PM7_Back_Donation_Energy_ev	-0.901
PM7_Electrophilicity_ev	6.294907880133185
OPENEYE_Name	~{N}-benzyl-6-methoxy-3-methyl-7-(3-pyrrolidin-1-ium-1-ylpropoxy)quinolin-2-amine
SMILES	c1ccc(cc1)CNc2c(cc3cc(c(cc3n2)OCCC[NH+]4CCCC4)OC)C
Canonical_SMILES	COc1cc2cc(C)c(nc2cc1OCCC[NH+]1CCCC1)NCc1ccccc1
InChI	1/C25H31N3O2/c1-19-15-21-16-23(29-2)24(30-14-8-13-28-11-6-7-12-28)17-22(21)27-25(19)26-18-20-9-4-3-5-10-20/h3-5,9-10,15-17H,6-8,11-14,18H2,1-2H3,(H,26,27)/p+1/fC25H32N3O2/h26,28H/q+1
InChI_3D	1S/C25H31N3O2/c1-19-15-21-16-23(29-2)24(30-14-8-13-28-11-6-7-12-28)17-22(21)27-25(19)26-18-20-9-4-3-5-10-20/h3-5,9-10,15-17H,6-8,11-14,18H2,1-2H3,(H,26,27)/p+1
AuxInfo	1/1/N:20,21,1,2,3,16,17,23,4,5,18,19,24,25,6,7,8,22,11,10,9,12,13,14,15,28,26,27,29,30/E:(4,5)(6,7)(9,10)(11,12)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d6s7;d4s5;s6;s8s9;d7;d8s13;d11;;s16;s16;s17;s11;;s10;;s23;s23;d12s15;s18s19s24;s15s22;s13s21;s14s25;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s28;s27;/rC:4.3749,5.5071,0;5.2397,5.005,0;3.5047,5.0143,0;5.2343,3.9998,0;3.4994,4.0091,0;2.6039,-.5053,0;.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;4.3642,3.4967,0;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;4.3588,2.4968,0;-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;4.3775,6.0071,0;5.6737,5.2533,0;3.0734,5.2672,0;5.6668,3.7488,0;3.0643,3.7627,0;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;4.8588,2.4941,0;3.8588,2.4994,0;-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;4.7852,1.2445,0;-4.6795,-1.2849,0;
Duplicates	CHEMBL5185925_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185925_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185925_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185925_p7.sdf