CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189190_p7 (2531245)

Formula C₂₆H₃₀N₃O₂

MW 416.54

InChIKey XRPZQWSZNIBCLC-NFJXQBHHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.13

logP 5.57908

PSA 59.58

MR 128.994

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 159.10317

PM7_Total_Energy_ev -4739.83971

PM7_Electronic_Energy_ev -40577.65221

PM7_Dipole_Debye 23.7028

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.722

PM7_LUMO_Energy_ev -4.123

PM7_COSMO_Area_square_ang 476.21

PM7_COSMO_Volue_cubic_ang 524.01

PM7_Electron_Affinity_ev 4.123

PM7_Ionization_Energy_ev 10.722

PM7_Energy_Gap_ev 6.599

PM7_Global_Hardness_ev 3.2995

PM7_Global_Softness_ev 0.30307622367025305

PM7_Chemical_Potential_ev -7.4225

PM7_Electronigativity_ev 7.4225

PM7_Back_Donation_Energy_ev -0.824875

PM7_Electrophilicity_ev 8.348765911501742

OPENEYE_Name 4-(2-piperidin-1-ium-1-ylethoxy)-2-(4-propoxyphenyl)quinoline-6-carbonitrile

SMILES C(#N)c1ccc2c(c1)c(cc(n2)c3ccc(cc3)OCCC)OCC[NH+]4CCCCC4

Canonical_SMILES CCCOc1ccc(cc1)c1cc(OCC[NH+]2CCCCC2)c2c(n1)ccc(c2)C#N

InChI 1/C26H29N3O2/c1-2-15-30-22-9-7-21(8-10-22)25-18-26(31-16-14-29-12-4-3-5-13-29)23-17-20(19-27)6-11-24(23)28-25/h6-11,17-18H,2-5,12-16H2,1H3/p+1/fC26H30N3O2/h29H/q+1

InChI_3D 1S/C26H29N3O2/c1-2-15-30-22-9-7-21(8-10-22)25-18-26(31-16-14-29-12-4-3-5-13-29)23-17-20(19-27)6-11-24(23)28-25/h6-11,17-18H,2-5,12-16H2,1H3/p+1

AuxInfo 1/1/N:22,23,17,18,19,2,3,4,6,7,5,20,21,24,25,26,8,9,1,10,12,14,11,13,16,15,27,28,29,30,31/E:(4,5)(7,8)(9,10)(12,13)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d2;d3;s4;;;s1s2d8;s8;s3d4;s5d11;s6d7;d9s11;s9s12;;s17;s17;s18;s19;;s22;;s23;s24;t1;s13d16;s20s21s24;s14s25;s15s26;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s29;/rC:-.8653,-.5013,0;0,1.0089,0;4.3559,2.4968,0;5.2154,.9896,0;.8707,1.5185,0;5.2291,2.9948,0;6.0886,1.4876,0;.8707,-.4993,0;3.4805,-.0073,0;;1.7371,0,0;4.3535,1.4968,0;1.7414,1.0089,0;6.0999,2.4927,0;2.6039,-.5053,0;3.4848,1.0014,0;6.5087,-5.2927,0;5.5247,-5.1144,0;7.1595,-4.5333,0;5.1881,-4.1673,0;6.8229,-3.5862,0;8.9739,3.9774,0;7.9739,3.9827,0;4.3248,-2.5149,0;6.9739,3.988,0;3.4615,-2.0101,0;-1.7306,-1.0025,0;2.6125,1.5125,0;5.8354,-3.3984,0;6.9686,2.988,0;2.5983,-1.5053,0;-.4338,1.2576,0;3.9239,2.7485,0;5.212,.4897,0;.8707,2.0185,0;5.2303,3.4948,0;6.5195,1.234,0;.8712,-.9993,0;3.9121,-.2597,0;6.9396,-5.5463,0;6.3347,-5.7614,0;5.5219,-5.6144,0;5.0318,-5.198,0;7.5946,-4.287,0;7.4773,-4.9194,0;4.7537,-4.4149,0;4.868,-3.7831,0;6.8286,-3.0862,0;7.3161,-3.5041,0;8.9712,3.4774,0;8.9765,4.4774,0;9.4739,3.9747,0;7.9712,3.4827,0;7.9765,4.4827,0;4.5772,-2.0833,0;4.0724,-2.9465,0;6.9766,4.488,0;6.4739,3.9907,0;3.2091,-2.4417,0;3.714,-1.5785,0;6.0109,-2.9302,0;

Duplicates CHEMBL5189190_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189190_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189190_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189190_p7.sdf

Formula	C₂₆H₃₀N₃O₂
MW	416.54
InChIKey	XRPZQWSZNIBCLC-NFJXQBHHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.13
logP	5.57908
PSA	59.58
MR	128.994
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	159.10317
PM7_Total_Energy_ev	-4739.83971
PM7_Electronic_Energy_ev	-40577.65221
PM7_Dipole_Debye	23.7028
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.722
PM7_LUMO_Energy_ev	-4.123
PM7_COSMO_Area_square_ang	476.21
PM7_COSMO_Volue_cubic_ang	524.01
PM7_Electron_Affinity_ev	4.123
PM7_Ionization_Energy_ev	10.722
PM7_Energy_Gap_ev	6.599
PM7_Global_Hardness_ev	3.2995
PM7_Global_Softness_ev	0.30307622367025305
PM7_Chemical_Potential_ev	-7.4225
PM7_Electronigativity_ev	7.4225
PM7_Back_Donation_Energy_ev	-0.824875
PM7_Electrophilicity_ev	8.348765911501742
OPENEYE_Name	4-(2-piperidin-1-ium-1-ylethoxy)-2-(4-propoxyphenyl)quinoline-6-carbonitrile
SMILES	C(#N)c1ccc2c(c1)c(cc(n2)c3ccc(cc3)OCCC)OCC[NH+]4CCCCC4
Canonical_SMILES	CCCOc1ccc(cc1)c1cc(OCC[NH+]2CCCCC2)c2c(n1)ccc(c2)C#N
InChI	1/C26H29N3O2/c1-2-15-30-22-9-7-21(8-10-22)25-18-26(31-16-14-29-12-4-3-5-13-29)23-17-20(19-27)6-11-24(23)28-25/h6-11,17-18H,2-5,12-16H2,1H3/p+1/fC26H30N3O2/h29H/q+1
InChI_3D	1S/C26H29N3O2/c1-2-15-30-22-9-7-21(8-10-22)25-18-26(31-16-14-29-12-4-3-5-13-29)23-17-20(19-27)6-11-24(23)28-25/h6-11,17-18H,2-5,12-16H2,1H3/p+1
AuxInfo	1/1/N:22,23,17,18,19,2,3,4,6,7,5,20,21,24,25,26,8,9,1,10,12,14,11,13,16,15,27,28,29,30,31/E:(4,5)(7,8)(9,10)(12,13)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d2;d3;s4;;;s1s2d8;s8;s3d4;s5d11;s6d7;d9s11;s9s12;;s17;s17;s18;s19;;s22;;s23;s24;t1;s13d16;s20s21s24;s14s25;s15s26;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s29;/rC:-.8653,-.5013,0;0,1.0089,0;4.3559,2.4968,0;5.2154,.9896,0;.8707,1.5185,0;5.2291,2.9948,0;6.0886,1.4876,0;.8707,-.4993,0;3.4805,-.0073,0;;1.7371,0,0;4.3535,1.4968,0;1.7414,1.0089,0;6.0999,2.4927,0;2.6039,-.5053,0;3.4848,1.0014,0;6.5087,-5.2927,0;5.5247,-5.1144,0;7.1595,-4.5333,0;5.1881,-4.1673,0;6.8229,-3.5862,0;8.9739,3.9774,0;7.9739,3.9827,0;4.3248,-2.5149,0;6.9739,3.988,0;3.4615,-2.0101,0;-1.7306,-1.0025,0;2.6125,1.5125,0;5.8354,-3.3984,0;6.9686,2.988,0;2.5983,-1.5053,0;-.4338,1.2576,0;3.9239,2.7485,0;5.212,.4897,0;.8707,2.0185,0;5.2303,3.4948,0;6.5195,1.234,0;.8712,-.9993,0;3.9121,-.2597,0;6.9396,-5.5463,0;6.3347,-5.7614,0;5.5219,-5.6144,0;5.0318,-5.198,0;7.5946,-4.287,0;7.4773,-4.9194,0;4.7537,-4.4149,0;4.868,-3.7831,0;6.8286,-3.0862,0;7.3161,-3.5041,0;8.9712,3.4774,0;8.9765,4.4774,0;9.4739,3.9747,0;7.9712,3.4827,0;7.9765,4.4827,0;4.5772,-2.0833,0;4.0724,-2.9465,0;6.9766,4.488,0;6.4739,3.9907,0;3.2091,-2.4417,0;3.714,-1.5785,0;6.0109,-2.9302,0;
Duplicates	CHEMBL5189190_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189190_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189190_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189190_p7.sdf