CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102590_m2_p7 (2739)

Formula C₂₅H₃₂N₃O₂

MW 406.55

InChIKey UPFXJVXNPXLCSK-POXQFVDENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.09

logP 2.3176

PSA 53.85

MR 128.689

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 85.459

PM7_Total_Energy_ev -4646.48345

PM7_Electronic_Energy_ev -42264.43696

PM7_Dipole_Debye 19.76601

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.002

PM7_LUMO_Energy_ev -3.852

PM7_COSMO_Area_square_ang 433.27

PM7_COSMO_Volue_cubic_ang 520.22

PM7_Electron_Affinity_ev 3.852

PM7_Ionization_Energy_ev 11.002

PM7_Energy_Gap_ev 7.15

PM7_Global_Hardness_ev 3.575

PM7_Global_Softness_ev 0.27972027972027974

PM7_Chemical_Potential_ev -7.427

PM7_Electronigativity_ev 7.427

PM7_Back_Donation_Energy_ev -0.89375

PM7_Electrophilicity_ev 7.714731328671329

OPENEYE_Name (~{S})-methyl-[1-(7-methyl-2-oxo-3,4-dihydro-1~{H}-quinoline-6-carbonyl)-4-piperidyl]-(2-phenylethyl)ammonium

SMILES c1ccc(cc1)CC[NH+](C2CCN(CC2)C(=O)c3cc4c(cc3C)NC(=O)CC4)C

Canonical_SMILES O=C1CCc2c(N1)cc(c(c2)C(=O)N1CCC(CC1)[N@H+](CCc1ccccc1)C)C

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

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

AuxInfo 1/1/N:22,23,1,2,3,4,5,15,16,24,17,18,25,19,20,7,6,11,10,9,21,8,12,13,14,26,28,27,29,30/E:(4,5)(6,7)(11,12)(14,15)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s6;d4s5;d7s8;s7d9;;s8;s9;s13s15;;;s17;s18;s17s18;s11;;s10;s24;s12s13;s14s19s20;s21s23s25;d13;d14;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s28;/rC:2.8382,-9.0642,0;1.854,-9.2412,0;3.1825,-8.1253,0;1.2075,-8.4715,0;2.536,-7.3556,0;.8707,-.4993,0;.8707,1.5185,0;;1.7371,0,0;1.5452,-7.5248,0;0,1.0089,0;1.7414,1.0089,0;3.4848,1.0014,0;-1.5143,-.8772,0;2.6039,-.5053,0;3.4805,-.0073,0;-2.3781,-3.3914,0;-.6431,-3.3888,0;-2.3795,-2.3862,0;-.6445,-2.3836,0;-1.5098,-3.8876,0;-.8675,1.5063,0;-1.15,-5.8708,0;.902,-6.7591,0;.2589,-5.9934,0;2.6125,1.5125,0;-1.5128,-1.8772,0;-.3843,-5.2276,0;4.3535,1.4968,0;-2.381,-.3785,0;3.1598,-9.4471,0;1.6839,-9.7114,0;3.675,-8.039,0;.7154,-8.56,0;2.7082,-6.8862,0;.8712,-.9993,0;.8707,2.0185,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;-2.5475,-3.8618,0;-2.8707,-3.3058,0;-.1507,-3.3018,0;-.4723,-3.8588,0;-2.8717,-2.4747,0;-2.5531,-1.9173,0;-.4724,-1.9142,0;-.1522,-2.4707,0;-1.8303,-4.2714,0;-.6188,1.9401,0;-1.1162,1.0726,0;-1.3013,1.7551,0;-.8284,-6.2537,0;-1.4716,-5.4879,0;-1.5329,-6.1924,0;.5192,-7.0807,0;1.2849,-6.4375,0;-.124,-6.3149,0;.6417,-5.6718,0;2.614,2.0125,0;-.0014,-4.9061,0;

Duplicates CHEMBL102590_m2_p7;CHEMBL1179848_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102590_m2_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102590_m2_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102590_m2_p7.sdf

Formula	C₂₅H₃₂N₃O₂
MW	406.55
InChIKey	UPFXJVXNPXLCSK-POXQFVDENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.09
logP	2.3176
PSA	53.85
MR	128.689
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	85.459
PM7_Total_Energy_ev	-4646.48345
PM7_Electronic_Energy_ev	-42264.43696
PM7_Dipole_Debye	19.76601
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.002
PM7_LUMO_Energy_ev	-3.852
PM7_COSMO_Area_square_ang	433.27
PM7_COSMO_Volue_cubic_ang	520.22
PM7_Electron_Affinity_ev	3.852
PM7_Ionization_Energy_ev	11.002
PM7_Energy_Gap_ev	7.15
PM7_Global_Hardness_ev	3.575
PM7_Global_Softness_ev	0.27972027972027974
PM7_Chemical_Potential_ev	-7.427
PM7_Electronigativity_ev	7.427
PM7_Back_Donation_Energy_ev	-0.89375
PM7_Electrophilicity_ev	7.714731328671329
OPENEYE_Name	(~{S})-methyl-[1-(7-methyl-2-oxo-3,4-dihydro-1~{H}-quinoline-6-carbonyl)-4-piperidyl]-(2-phenylethyl)ammonium
SMILES	c1ccc(cc1)CC[NH+](C2CCN(CC2)C(=O)c3cc4c(cc3C)NC(=O)CC4)C
Canonical_SMILES	O=C1CCc2c(N1)cc(c(c2)C(=O)N1CCC(CC1)[N@H+](CCc1ccccc1)C)C
InChI	1/C25H31N3O2/c1-18-16-23-20(8-9-24(29)26-23)17-22(18)25(30)28-14-11-21(12-15-28)27(2)13-10-19-6-4-3-5-7-19/h3-7,16-17,21H,8-15H2,1-2H3,(H,26,29)/p+1/fC25H32N3O2/h26-27H/q+1
InChI_3D	1S/C25H31N3O2/c1-18-16-23-20(8-9-24(29)26-23)17-22(18)25(30)28-14-11-21(12-15-28)27(2)13-10-19-6-4-3-5-7-19/h3-7,16-17,21H,8-15H2,1-2H3,(H,26,29)/p+1
AuxInfo	1/1/N:22,23,1,2,3,4,5,15,16,24,17,18,25,19,20,7,6,11,10,9,21,8,12,13,14,26,28,27,29,30/E:(4,5)(6,7)(11,12)(14,15)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s6;d4s5;d7s8;s7d9;;s8;s9;s13s15;;;s17;s18;s17s18;s11;;s10;s24;s12s13;s14s19s20;s21s23s25;d13;d14;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s28;/rC:2.8382,-9.0642,0;1.854,-9.2412,0;3.1825,-8.1253,0;1.2075,-8.4715,0;2.536,-7.3556,0;.8707,-.4993,0;.8707,1.5185,0;;1.7371,0,0;1.5452,-7.5248,0;0,1.0089,0;1.7414,1.0089,0;3.4848,1.0014,0;-1.5143,-.8772,0;2.6039,-.5053,0;3.4805,-.0073,0;-2.3781,-3.3914,0;-.6431,-3.3888,0;-2.3795,-2.3862,0;-.6445,-2.3836,0;-1.5098,-3.8876,0;-.8675,1.5063,0;-1.15,-5.8708,0;.902,-6.7591,0;.2589,-5.9934,0;2.6125,1.5125,0;-1.5128,-1.8772,0;-.3843,-5.2276,0;4.3535,1.4968,0;-2.381,-.3785,0;3.1598,-9.4471,0;1.6839,-9.7114,0;3.675,-8.039,0;.7154,-8.56,0;2.7082,-6.8862,0;.8712,-.9993,0;.8707,2.0185,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;-2.5475,-3.8618,0;-2.8707,-3.3058,0;-.1507,-3.3018,0;-.4723,-3.8588,0;-2.8717,-2.4747,0;-2.5531,-1.9173,0;-.4724,-1.9142,0;-.1522,-2.4707,0;-1.8303,-4.2714,0;-.6188,1.9401,0;-1.1162,1.0726,0;-1.3013,1.7551,0;-.8284,-6.2537,0;-1.4716,-5.4879,0;-1.5329,-6.1924,0;.5192,-7.0807,0;1.2849,-6.4375,0;-.124,-6.3149,0;.6417,-5.6718,0;2.614,2.0125,0;-.0014,-4.9061,0;
Duplicates	CHEMBL102590_m2_p7;CHEMBL1179848_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102590_m2_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102590_m2_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102590_m2_p7.sdf