CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102990_m2_p0_t1 (3096)

Formula C₂₆H₃₂N₃O₂

MW 418.56

InChIKey PCRCGMDJGPWDCM-MULPQXCKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 63

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 7

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 4.04

logP 2.3904

PSA 57.61

MR 131.523

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 104.68658

PM7_Total_Energy_ev -4768.74297

PM7_Electronic_Energy_ev -43617.82026

PM7_Dipole_Debye 20.85163

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.081

PM7_LUMO_Energy_ev -3.86

PM7_COSMO_Area_square_ang 456.07

PM7_COSMO_Volue_cubic_ang 532.63

PM7_Electron_Affinity_ev 3.86

PM7_Ionization_Energy_ev 11.081

PM7_Energy_Gap_ev 7.221

PM7_Global_Hardness_ev 3.6105

PM7_Global_Softness_ev 0.27696994876055947

PM7_Chemical_Potential_ev -7.4705

PM7_Electronigativity_ev 7.4705

PM7_Back_Donation_Energy_ev -0.902625

PM7_Electrophilicity_ev 7.728620724276416

OPENEYE_Name (~{S})-[1-(8-ethyl-2-oxo-1~{H}-quinoline-6-carbonyl)-4-piperidyl]-methyl-(2-phenylethyl)ammonium

SMILES c1ccc(cc1)CC[NH+](C2CCN(CC2)C(=O)c3cc4c(c(c3)CC)[nH]c(=O)cc4)C

Canonical_SMILES CCc1cc(cc2c1[nH]c(=O)cc2)C(=O)N1CCC(CC1)[N@H+](CCc1ccccc1)C

InChI 1/C26H31N3O2/c1-3-20-17-22(18-21-9-10-24(30)27-25(20)21)26(31)29-15-12-23(13-16-29)28(2)14-11-19-7-5-4-6-8-19/h4-10,17-18,23H,3,11-16H2,1-2H3,(H,27,30)/p+1/fC26H32N3O2/h27-28H/q+1

InChI_3D 1S/C26H31N3O2/c1-3-20-17-22(18-21-9-10-24(30)27-25(20)21)26(31)29-15-12-23(13-16-29)28(2)14-11-19-7-5-4-6-8-19/h4-10,17-18,23H,3,11-16H2,1-2H3,(H,27,30)/p+1

AuxInfo 1/1/N:22,23,25,1,2,3,4,5,13,14,24,17,18,26,19,20,7,6,10,11,8,9,21,15,12,16,27,29,28,30,31/E:(5,6)(7,8)(12,13)(15,16)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s6d7;d4s5;s7;s8d11;s8;d13;s14;s9;;;s17;s18;s17s18;;;s10;s11s22;s24;s12s15;s16s19s20;s21s23s26;d15;d16;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;s26;s27;s29;/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;0,1.0089,0;1.7371,0,0;;1.5452,-7.5248,0;.8707,1.5185,0;1.7414,1.0089,0;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;.8707,3.5185,0;-1.15,-5.8708,0;.902,-6.7591,0;.8707,2.5185,0;.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;-.4338,1.2576,0;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;1.3707,3.5185,0;.3707,3.5185,0;.8707,4.0185,0;-.8284,-6.2537,0;-1.4716,-5.4879,0;-1.5329,-6.1924,0;.5192,-7.0807,0;1.2849,-6.4375,0;1.3707,2.5185,0;.3707,2.5185,0;-.124,-6.3149,0;.6417,-5.6718,0;2.614,2.0125,0;-.0014,-4.9061,0;

Duplicates CHEMBL102990_m2_p0_t1;CHEMBL102990_m2_p7_t1;CHEMBL1179863_p0_t1;CHEMBL1179863_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102990_m2_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102990_m2_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102990_m2_p0_t1.sdf

Formula	C₂₆H₃₂N₃O₂
MW	418.56
InChIKey	PCRCGMDJGPWDCM-MULPQXCKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	63
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	7
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	4.04
logP	2.3904
PSA	57.61
MR	131.523
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	104.68658
PM7_Total_Energy_ev	-4768.74297
PM7_Electronic_Energy_ev	-43617.82026
PM7_Dipole_Debye	20.85163
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.081
PM7_LUMO_Energy_ev	-3.86
PM7_COSMO_Area_square_ang	456.07
PM7_COSMO_Volue_cubic_ang	532.63
PM7_Electron_Affinity_ev	3.86
PM7_Ionization_Energy_ev	11.081
PM7_Energy_Gap_ev	7.221
PM7_Global_Hardness_ev	3.6105
PM7_Global_Softness_ev	0.27696994876055947
PM7_Chemical_Potential_ev	-7.4705
PM7_Electronigativity_ev	7.4705
PM7_Back_Donation_Energy_ev	-0.902625
PM7_Electrophilicity_ev	7.728620724276416
OPENEYE_Name	(~{S})-[1-(8-ethyl-2-oxo-1~{H}-quinoline-6-carbonyl)-4-piperidyl]-methyl-(2-phenylethyl)ammonium
SMILES	c1ccc(cc1)CC[NH+](C2CCN(CC2)C(=O)c3cc4c(c(c3)CC)[nH]c(=O)cc4)C
Canonical_SMILES	CCc1cc(cc2c1[nH]c(=O)cc2)C(=O)N1CCC(CC1)[N@H+](CCc1ccccc1)C
InChI	1/C26H31N3O2/c1-3-20-17-22(18-21-9-10-24(30)27-25(20)21)26(31)29-15-12-23(13-16-29)28(2)14-11-19-7-5-4-6-8-19/h4-10,17-18,23H,3,11-16H2,1-2H3,(H,27,30)/p+1/fC26H32N3O2/h27-28H/q+1
InChI_3D	1S/C26H31N3O2/c1-3-20-17-22(18-21-9-10-24(30)27-25(20)21)26(31)29-15-12-23(13-16-29)28(2)14-11-19-7-5-4-6-8-19/h4-10,17-18,23H,3,11-16H2,1-2H3,(H,27,30)/p+1
AuxInfo	1/1/N:22,23,25,1,2,3,4,5,13,14,24,17,18,26,19,20,7,6,10,11,8,9,21,15,12,16,27,29,28,30,31/E:(5,6)(7,8)(12,13)(15,16)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s6d7;d4s5;s7;s8d11;s8;d13;s14;s9;;;s17;s18;s17s18;;;s10;s11s22;s24;s12s15;s16s19s20;s21s23s26;d15;d16;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;s26;s27;s29;/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;0,1.0089,0;1.7371,0,0;;1.5452,-7.5248,0;.8707,1.5185,0;1.7414,1.0089,0;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;.8707,3.5185,0;-1.15,-5.8708,0;.902,-6.7591,0;.8707,2.5185,0;.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;-.4338,1.2576,0;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;1.3707,3.5185,0;.3707,3.5185,0;.8707,4.0185,0;-.8284,-6.2537,0;-1.4716,-5.4879,0;-1.5329,-6.1924,0;.5192,-7.0807,0;1.2849,-6.4375,0;1.3707,2.5185,0;.3707,2.5185,0;-.124,-6.3149,0;.6417,-5.6718,0;2.614,2.0125,0;-.0014,-4.9061,0;
Duplicates	CHEMBL102990_m2_p0_t1;CHEMBL102990_m2_p7_t1;CHEMBL1179863_p0_t1;CHEMBL1179863_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102990_m2_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102990_m2_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102990_m2_p0_t1.sdf