CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103256_p0_t1 (3359)

Formula C₂₅H₃₀N₃O₃

MW 420.53

InChIKey UYRYXNJYWSUANN-NNGCHAOSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.24

logP 1.8366

PSA 66.84

MR 128.242

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 76.21025

PM7_Total_Energy_ev -4913.65214

PM7_Electronic_Energy_ev -45490.94761

PM7_Dipole_Debye 18.93659

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.291

PM7_LUMO_Energy_ev -3.731

PM7_COSMO_Area_square_ang 422.93

PM7_COSMO_Volue_cubic_ang 530.25

PM7_Electron_Affinity_ev 3.731

PM7_Ionization_Energy_ev 11.291

PM7_Energy_Gap_ev 7.56

PM7_Global_Hardness_ev 3.78

PM7_Global_Softness_ev 0.26455026455026454

PM7_Chemical_Potential_ev -7.511

PM7_Electronigativity_ev 7.511

PM7_Back_Donation_Energy_ev -0.945

PM7_Electrophilicity_ev 7.462317592592592

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

SMILES c1ccc(cc1)CC[NH+](C2CCN(CC2)C(=O)c3cc4c(cc3OC)[nH]c(=O)cc4)C

Canonical_SMILES COc1cc2[nH]c(=O)ccc2cc1C(=O)N1CCC(CC1)[N@H+](CCc1ccccc1)C

InChI 1/C25H29N3O3/c1-27(13-10-18-6-4-3-5-7-18)20-11-14-28(15-12-20)25(30)21-16-19-8-9-24(29)26-22(19)17-23(21)31-2/h3-9,16-17,20H,10-15H2,1-2H3,(H,26,29)/p+1/fC25H30N3O3/h26-27H/q+1

InChI_3D 1S/C25H29N3O3/c1-27(13-10-18-6-4-3-5-7-18)20-11-14-28(15-12-20)25(30)21-16-19-8-9-24(29)26-22(19)17-23(21)31-2/h3-9,16-17,20H,10-15H2,1-2H3,(H,26,29)/p+1

AuxInfo 1/1/N:22,23,1,2,3,4,5,13,14,24,17,18,25,19,20,6,7,10,8,21,9,11,12,15,16,26,28,27,29,30,31/E:(4,5)(6,7)(11,12)(14,15)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s6;d4s5;d7s8;s7d9;s8;d13;s14;s9;;;s17;s18;s17s18;;;s10;s24;s11s15;s16s19s20;s21s22s25;d15;d16;s12s23;s1;s2;s3;s4;s5;s6;s7;s13;s14;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;1.7414,1.0089,0;0,1.0089,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;-1.5143,-.8772,0;-2.3781,-3.3914,0;-.6431,-3.3888,0;-2.3795,-2.3862,0;-.6445,-2.3836,0;-1.5098,-3.8876,0;-1.15,-5.8708,0;-.8705,2.5063,0;.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;-.8675,1.5063,0;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;2.6011,-1.0053,0;3.9121,-.2597,0;-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;-.8284,-6.2537,0;-1.4716,-5.4879,0;-1.5329,-6.1924,0;-.3705,2.5078,0;-1.3705,2.5048,0;-.8719,3.0063,0;.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 CHEMBL103256_p0_t1;CHEMBL103256_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103256_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103256_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103256_p0_t1.sdf

Formula	C₂₅H₃₀N₃O₃
MW	420.53
InChIKey	UYRYXNJYWSUANN-NNGCHAOSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.24
logP	1.8366
PSA	66.84
MR	128.242
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	76.21025
PM7_Total_Energy_ev	-4913.65214
PM7_Electronic_Energy_ev	-45490.94761
PM7_Dipole_Debye	18.93659
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.291
PM7_LUMO_Energy_ev	-3.731
PM7_COSMO_Area_square_ang	422.93
PM7_COSMO_Volue_cubic_ang	530.25
PM7_Electron_Affinity_ev	3.731
PM7_Ionization_Energy_ev	11.291
PM7_Energy_Gap_ev	7.56
PM7_Global_Hardness_ev	3.78
PM7_Global_Softness_ev	0.26455026455026454
PM7_Chemical_Potential_ev	-7.511
PM7_Electronigativity_ev	7.511
PM7_Back_Donation_Energy_ev	-0.945
PM7_Electrophilicity_ev	7.462317592592592
OPENEYE_Name	(~{S})-[1-(7-methoxy-2-oxo-1~{H}-quinoline-6-carbonyl)-4-piperidyl]-methyl-(2-phenylethyl)ammonium
SMILES	c1ccc(cc1)CC[NH+](C2CCN(CC2)C(=O)c3cc4c(cc3OC)[nH]c(=O)cc4)C
Canonical_SMILES	COc1cc2[nH]c(=O)ccc2cc1C(=O)N1CCC(CC1)[N@H+](CCc1ccccc1)C
InChI	1/C25H29N3O3/c1-27(13-10-18-6-4-3-5-7-18)20-11-14-28(15-12-20)25(30)21-16-19-8-9-24(29)26-22(19)17-23(21)31-2/h3-9,16-17,20H,10-15H2,1-2H3,(H,26,29)/p+1/fC25H30N3O3/h26-27H/q+1
InChI_3D	1S/C25H29N3O3/c1-27(13-10-18-6-4-3-5-7-18)20-11-14-28(15-12-20)25(30)21-16-19-8-9-24(29)26-22(19)17-23(21)31-2/h3-9,16-17,20H,10-15H2,1-2H3,(H,26,29)/p+1
AuxInfo	1/1/N:22,23,1,2,3,4,5,13,14,24,17,18,25,19,20,6,7,10,8,21,9,11,12,15,16,26,28,27,29,30,31/E:(4,5)(6,7)(11,12)(14,15)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s6;d4s5;d7s8;s7d9;s8;d13;s14;s9;;;s17;s18;s17s18;;;s10;s24;s11s15;s16s19s20;s21s22s25;d15;d16;s12s23;s1;s2;s3;s4;s5;s6;s7;s13;s14;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;1.7414,1.0089,0;0,1.0089,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;-1.5143,-.8772,0;-2.3781,-3.3914,0;-.6431,-3.3888,0;-2.3795,-2.3862,0;-.6445,-2.3836,0;-1.5098,-3.8876,0;-1.15,-5.8708,0;-.8705,2.5063,0;.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;-.8675,1.5063,0;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;2.6011,-1.0053,0;3.9121,-.2597,0;-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;-.8284,-6.2537,0;-1.4716,-5.4879,0;-1.5329,-6.1924,0;-.3705,2.5078,0;-1.3705,2.5048,0;-.8719,3.0063,0;.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	CHEMBL103256_p0_t1;CHEMBL103256_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103256_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103256_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103256_p0_t1.sdf