CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187029_p7 (2528909)

Formula C₂₃H₂₈N₃O₃

MW 394.49

InChIKey FAUQUDLQMVCUDE-DPQSRATHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 10

Unbranched_Chain 4

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 3.4

logP 2.4777

PSA 64.89

MR 115.592

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 81.65759

PM7_Total_Energy_ev -4640.28202

PM7_Electronic_Energy_ev -43307.03502

PM7_Dipole_Debye 9.95561

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.156

PM7_LUMO_Energy_ev -3.747

PM7_COSMO_Area_square_ang 376.53

PM7_COSMO_Volue_cubic_ang 502.9

PM7_Electron_Affinity_ev 3.747

PM7_Ionization_Energy_ev 11.156

PM7_Energy_Gap_ev 7.409

PM7_Global_Hardness_ev 3.7045

PM7_Global_Softness_ev 0.26994196247806723

PM7_Chemical_Potential_ev -7.4515

PM7_Electronigativity_ev 7.4515

PM7_Back_Donation_Energy_ev -0.926125

PM7_Electrophilicity_ev 7.494243791334863

OPENEYE_Name (~{R})-(3,4-dimethoxyphenyl)methyl-methyl-[3-(quinoline-2-carbonylamino)propyl]ammonium

SMILES c1ccc2c(c1)ccc(n2)C(=O)NCCC[NH+](C)Cc3ccc(c(c3)OC)OC

Canonical_SMILES COc1ccc(cc1OC)C[N@@H+](CCCNC(=O)c1ccc2c(n1)cccc2)C

InChI 1/C23H27N3O3/c1-26(16-17-9-12-21(28-2)22(15-17)29-3)14-6-13-24-23(27)20-11-10-18-7-4-5-8-19(18)25-20/h4-5,7-12,15H,6,13-14,16H2,1-3H3,(H,24,27)/p+1/fC23H28N3O3/h24,26H/q+1

InChI_3D 1S/C23H27N3O3/c1-26(16-17-9-12-21(28-2)22(15-17)29-3)14-6-13-24-23(27)20-11-10-18-7-4-5-8-19(18)25-20/h4-5,7-12,15H,6,13-14,16H2,1-3H3,(H,24,27)/p+1

AuxInfo 1/1/N:17,18,19,1,2,21,3,6,5,4,8,7,22,23,9,20,11,10,12,15,13,14,16,25,24,26,27,28,29/F:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d5;d4;;d3s4;s5d9;d6s10;s7;s9d13;s8;s15;;;;s11;;s21;s21;s12d15;s16s22;s17s20s23;d16;s13s18;s14s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s25;s26;/rC:;0,1.0089,0;.8707,-.4993,0;2.6039,-.5053,0;10.435,4.9656,0;.8707,1.5185,0;11.3059,5.4572,0;3.4805,-.0073,0;9.5777,6.4742,0;1.7371,0,0;9.5709,5.469,0;1.7414,1.0089,0;11.3127,6.4624,0;10.4486,6.976,0;3.4848,1.0014,0;4.3535,1.4968,0;7.3382,5.3469,0;13.0446,6.4455,0;11.3248,8.4701,0;8.7022,4.9736,0;6.0962,3.4875,0;5.2275,2.9921,0;6.9649,3.9829,0;2.6125,1.5125,0;4.3588,2.4968,0;7.8335,4.4783,0;5.2168,.9922,0;12.1835,6.954,0;10.4554,7.976,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;2.6011,-1.0053,0;10.4316,4.4656,0;.8707,2.0185,0;11.7368,5.2037,0;3.9121,-.2597,0;9.1457,6.7258,0;6.9038,5.0992,0;7.7725,5.5946,0;7.0905,5.7813,0;12.7904,6.015,0;13.2988,6.8761,0;13.4752,6.1913,0;11.5719,8.0354,0;11.0778,8.9048,0;11.7595,8.7171,0;8.9499,4.5393,0;8.4545,5.408,0;5.8485,3.9218,0;6.3439,3.0532,0;5.4752,2.5578,0;4.9798,3.4265,0;6.7172,4.4172,0;7.2125,3.5485,0;3.9271,2.7491,0;8.0812,4.0439,0;

Duplicates CHEMBL5187029_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187029_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187029_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187029_p7.sdf

Formula	C₂₃H₂₈N₃O₃
MW	394.49
InChIKey	FAUQUDLQMVCUDE-DPQSRATHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	10
Unbranched_Chain	4
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	3.4
logP	2.4777
PSA	64.89
MR	115.592
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	81.65759
PM7_Total_Energy_ev	-4640.28202
PM7_Electronic_Energy_ev	-43307.03502
PM7_Dipole_Debye	9.95561
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.156
PM7_LUMO_Energy_ev	-3.747
PM7_COSMO_Area_square_ang	376.53
PM7_COSMO_Volue_cubic_ang	502.9
PM7_Electron_Affinity_ev	3.747
PM7_Ionization_Energy_ev	11.156
PM7_Energy_Gap_ev	7.409
PM7_Global_Hardness_ev	3.7045
PM7_Global_Softness_ev	0.26994196247806723
PM7_Chemical_Potential_ev	-7.4515
PM7_Electronigativity_ev	7.4515
PM7_Back_Donation_Energy_ev	-0.926125
PM7_Electrophilicity_ev	7.494243791334863
OPENEYE_Name	(~{R})-(3,4-dimethoxyphenyl)methyl-methyl-[3-(quinoline-2-carbonylamino)propyl]ammonium
SMILES	c1ccc2c(c1)ccc(n2)C(=O)NCCC[NH+](C)Cc3ccc(c(c3)OC)OC
Canonical_SMILES	COc1ccc(cc1OC)C[N@@H+](CCCNC(=O)c1ccc2c(n1)cccc2)C
InChI	1/C23H27N3O3/c1-26(16-17-9-12-21(28-2)22(15-17)29-3)14-6-13-24-23(27)20-11-10-18-7-4-5-8-19(18)25-20/h4-5,7-12,15H,6,13-14,16H2,1-3H3,(H,24,27)/p+1/fC23H28N3O3/h24,26H/q+1
InChI_3D	1S/C23H27N3O3/c1-26(16-17-9-12-21(28-2)22(15-17)29-3)14-6-13-24-23(27)20-11-10-18-7-4-5-8-19(18)25-20/h4-5,7-12,15H,6,13-14,16H2,1-3H3,(H,24,27)/p+1
AuxInfo	1/1/N:17,18,19,1,2,21,3,6,5,4,8,7,22,23,9,20,11,10,12,15,13,14,16,25,24,26,27,28,29/F:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d5;d4;;d3s4;s5d9;d6s10;s7;s9d13;s8;s15;;;;s11;;s21;s21;s12d15;s16s22;s17s20s23;d16;s13s18;s14s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s25;s26;/rC:;0,1.0089,0;.8707,-.4993,0;2.6039,-.5053,0;10.435,4.9656,0;.8707,1.5185,0;11.3059,5.4572,0;3.4805,-.0073,0;9.5777,6.4742,0;1.7371,0,0;9.5709,5.469,0;1.7414,1.0089,0;11.3127,6.4624,0;10.4486,6.976,0;3.4848,1.0014,0;4.3535,1.4968,0;7.3382,5.3469,0;13.0446,6.4455,0;11.3248,8.4701,0;8.7022,4.9736,0;6.0962,3.4875,0;5.2275,2.9921,0;6.9649,3.9829,0;2.6125,1.5125,0;4.3588,2.4968,0;7.8335,4.4783,0;5.2168,.9922,0;12.1835,6.954,0;10.4554,7.976,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;2.6011,-1.0053,0;10.4316,4.4656,0;.8707,2.0185,0;11.7368,5.2037,0;3.9121,-.2597,0;9.1457,6.7258,0;6.9038,5.0992,0;7.7725,5.5946,0;7.0905,5.7813,0;12.7904,6.015,0;13.2988,6.8761,0;13.4752,6.1913,0;11.5719,8.0354,0;11.0778,8.9048,0;11.7595,8.7171,0;8.9499,4.5393,0;8.4545,5.408,0;5.8485,3.9218,0;6.3439,3.0532,0;5.4752,2.5578,0;4.9798,3.4265,0;6.7172,4.4172,0;7.2125,3.5485,0;3.9271,2.7491,0;8.0812,4.0439,0;
Duplicates	CHEMBL5187029_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187029_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187029_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187029_p7.sdf