CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00527_p7 (559)

Formula C₂₀H₃₀N₃O₂

MW 344.48

InChIKey PUFQVTATUTYEAL-GRGJABQONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 56

Rotat_Bonds 11

Unbranched_Chain 5

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 3.75

logP 2.4591

PSA 55.66

MR 103.841

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 83.52527

PM7_Total_Energy_ev -4004.58297

PM7_Electronic_Energy_ev -32565.37763

PM7_Dipole_Debye 22.686

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.108

PM7_LUMO_Energy_ev -3.695

PM7_COSMO_Area_square_ang 407.37

PM7_COSMO_Volue_cubic_ang 448.93

PM7_Electron_Affinity_ev 3.695

PM7_Ionization_Energy_ev 11.108

PM7_Energy_Gap_ev 7.413

PM7_Global_Hardness_ev 3.7065

PM7_Global_Softness_ev 0.26979630379063807

PM7_Chemical_Potential_ev -7.4015

PM7_Electronigativity_ev 7.4015

PM7_Back_Donation_Energy_ev -0.926625

PM7_Electrophilicity_ev 7.3900178402805885

OPENEYE_Name 2-[(2-butoxyquinoline-4-carbonyl)amino]ethyl-diethyl-ammonium

SMILES c1ccc2c(c1)c(cc(n2)OCCCC)C(=O)NCC[NH+](CC)CC

Canonical_SMILES CCCCOc1nc2ccccc2c(c1)C(=O)NCC[NH+](CC)CC

InChI 1/C20H29N3O2/c1-4-7-14-25-19-15-17(16-10-8-9-11-18(16)22-19)20(24)21-12-13-23(5-2)6-3/h8-11,15H,4-7,12-14H2,1-3H3,(H,21,24)/p+1/fC20H30N3O2/h21,23H/q+1

InChI_3D 1S/C20H29N3O2/c1-4-7-14-25-19-15-17(16-10-8-9-11-18(16)22-19)20(24)21-12-13-23(5-2)6-3/h8-11,15H,4-7,12-14H2,1-3H3,(H,21,24)/p+1

AuxInfo 1/1/N:11,12,13,14,16,17,15,1,2,3,4,18,19,20,5,6,7,8,9,10,22,21,23,24,25/E:(2,3)(5,6)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;s5;s7;;;;s11;s14;s12;s13;;s18;s15;s8d9;s10s18;s16s17s19;d10;s9s20;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;s23;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;3.4805,-.0073,0;1.7371,0,0;2.6039,-.5053,0;1.7414,1.0089,0;3.4848,1.0014,0;2.5983,-1.5053,0;4.3748,5.4967,0;5.4448,-5.0212,0;3.4337,-7.01,0;4.3695,4.4967,0;4.3641,3.4967,0;4.4448,-5.0156,0;3.4392,-6.01,0;3.456,-3.0101,0;3.4504,-4.0101,0;4.3588,2.4968,0;2.6125,1.5125,0;3.4615,-2.0101,0;3.4448,-5.0101,0;1.7295,-2.0004,0;4.3535,1.4968,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;3.9121,-.2597,0;3.8748,5.4994,0;4.3775,5.9967,0;4.8748,5.4941,0;5.4476,-4.5212,0;5.442,-5.5212,0;5.9448,-5.024,0;2.9337,-7.0072,0;3.9337,-7.0128,0;3.4309,-7.51,0;4.8695,4.4941,0;3.8695,4.4994,0;4.8641,3.4941,0;3.8642,3.4994,0;4.442,-5.5156,0;4.4476,-4.5156,0;2.9393,-6.0073,0;3.9392,-6.0128,0;2.956,-3.0073,0;3.956,-3.0129,0;3.9504,-4.0129,0;2.9504,-4.0073,0;4.8588,2.4941,0;3.8588,2.4994,0;3.8959,-1.7625,0;2.9448,-5.0073,0;

Duplicates DB00527_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00527_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00527_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00527_p7.sdf

Formula	C₂₀H₃₀N₃O₂
MW	344.48
InChIKey	PUFQVTATUTYEAL-GRGJABQONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	56
Rotat_Bonds	11
Unbranched_Chain	5
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	3.75
logP	2.4591
PSA	55.66
MR	103.841
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	83.52527
PM7_Total_Energy_ev	-4004.58297
PM7_Electronic_Energy_ev	-32565.37763
PM7_Dipole_Debye	22.686
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.108
PM7_LUMO_Energy_ev	-3.695
PM7_COSMO_Area_square_ang	407.37
PM7_COSMO_Volue_cubic_ang	448.93
PM7_Electron_Affinity_ev	3.695
PM7_Ionization_Energy_ev	11.108
PM7_Energy_Gap_ev	7.413
PM7_Global_Hardness_ev	3.7065
PM7_Global_Softness_ev	0.26979630379063807
PM7_Chemical_Potential_ev	-7.4015
PM7_Electronigativity_ev	7.4015
PM7_Back_Donation_Energy_ev	-0.926625
PM7_Electrophilicity_ev	7.3900178402805885
OPENEYE_Name	2-[(2-butoxyquinoline-4-carbonyl)amino]ethyl-diethyl-ammonium
SMILES	c1ccc2c(c1)c(cc(n2)OCCCC)C(=O)NCC[NH+](CC)CC
Canonical_SMILES	CCCCOc1nc2ccccc2c(c1)C(=O)NCC[NH+](CC)CC
InChI	1/C20H29N3O2/c1-4-7-14-25-19-15-17(16-10-8-9-11-18(16)22-19)20(24)21-12-13-23(5-2)6-3/h8-11,15H,4-7,12-14H2,1-3H3,(H,21,24)/p+1/fC20H30N3O2/h21,23H/q+1
InChI_3D	1S/C20H29N3O2/c1-4-7-14-25-19-15-17(16-10-8-9-11-18(16)22-19)20(24)21-12-13-23(5-2)6-3/h8-11,15H,4-7,12-14H2,1-3H3,(H,21,24)/p+1
AuxInfo	1/1/N:11,12,13,14,16,17,15,1,2,3,4,18,19,20,5,6,7,8,9,10,22,21,23,24,25/E:(2,3)(5,6)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;s5;s7;;;;s11;s14;s12;s13;;s18;s15;s8d9;s10s18;s16s17s19;d10;s9s20;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;s23;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;3.4805,-.0073,0;1.7371,0,0;2.6039,-.5053,0;1.7414,1.0089,0;3.4848,1.0014,0;2.5983,-1.5053,0;4.3748,5.4967,0;5.4448,-5.0212,0;3.4337,-7.01,0;4.3695,4.4967,0;4.3641,3.4967,0;4.4448,-5.0156,0;3.4392,-6.01,0;3.456,-3.0101,0;3.4504,-4.0101,0;4.3588,2.4968,0;2.6125,1.5125,0;3.4615,-2.0101,0;3.4448,-5.0101,0;1.7295,-2.0004,0;4.3535,1.4968,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;3.9121,-.2597,0;3.8748,5.4994,0;4.3775,5.9967,0;4.8748,5.4941,0;5.4476,-4.5212,0;5.442,-5.5212,0;5.9448,-5.024,0;2.9337,-7.0072,0;3.9337,-7.0128,0;3.4309,-7.51,0;4.8695,4.4941,0;3.8695,4.4994,0;4.8641,3.4941,0;3.8642,3.4994,0;4.442,-5.5156,0;4.4476,-4.5156,0;2.9393,-6.0073,0;3.9392,-6.0128,0;2.956,-3.0073,0;3.956,-3.0129,0;3.9504,-4.0129,0;2.9504,-4.0073,0;4.8588,2.4941,0;3.8588,2.4994,0;3.8959,-1.7625,0;2.9448,-5.0073,0;
Duplicates	DB00527_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00527_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00527_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00527_p7.sdf