CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04909_p0 (5261)

Formula C₂₁H₃₃N₃O

MW 343.51

InChIKey RVAKDGYPIVSYEU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 59

Rotat_Bonds 11

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.7

logP 4.9389

PSA 37.39

MR 108.666

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -23.41182

PM7_Total_Energy_ev -3878.78459

PM7_Electronic_Energy_ev -31576.13063

PM7_Dipole_Debye 3.8735

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.67

PM7_LUMO_Energy_ev -0.438

PM7_COSMO_Area_square_ang 422.16

PM7_COSMO_Volue_cubic_ang 466.12

PM7_Electron_Affinity_ev 0.438

PM7_Ionization_Energy_ev 7.67

PM7_Energy_Gap_ev 7.232

PM7_Global_Hardness_ev 3.616

PM7_Global_Softness_ev 0.27654867256637167

PM7_Chemical_Potential_ev -4.054

PM7_Electronigativity_ev 4.054

PM7_Back_Donation_Energy_ev -0.904

PM7_Electrophilicity_ev 2.2725271017699114

OPENEYE_Name ~{N}',~{N}'-diethyl-~{N}-(6-methoxy-4-methyl-8-quinolyl)hexane-1,6-diamine

SMILES c1cnc2c(c1C)cc(cc2NCCCCCCN(CC)CC)OC

Canonical_SMILES CCN(CCCCCCNc1cc(OC)cc2c1nccc2C)CC

InChI 1/C21H33N3O/c1-5-24(6-2)14-10-8-7-9-12-22-20-16-18(25-4)15-19-17(3)11-13-23-21(19)20/h11,13,15-16,22H,5-10,12,14H2,1-4H3

InChI_3D 1S/C21H33N3O/c1-5-24(6-2)14-10-8-7-9-12-22-20-16-18(25-4)15-19-17(3)11-13-23-21(19)20/h11,13,15-16,22H,5-10,12,14H2,1-4H3

AuxInfo 1/0/N:11,12,10,13,18,19,14,15,16,17,1,20,4,21,2,3,6,9,5,8,7,23,22,24,25/E:(1,2)(5,6)/rA:58nCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;s1d5;s5;d3s7;d2s3;s6;;;;;s14;s14;s15;s11;s12;s16;s17;s4d7;s8s20;s18s19s21;s9s13;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s23;/rC:3.4805,-.0073,0;.8707,-.4993,0;0,1.0089,0;3.4848,1.0014,0;1.7371,0,0;2.6039,-.5053,0;1.7414,1.0089,0;.8707,1.5185,0;;2.5983,-1.5053,0;8.6649,5.0185,0;6.9329,8.0185,0;-.8638,-1.5013,0;3.4688,4.0185,0;4.3348,4.5185,0;2.6028,3.5185,0;5.2008,5.0185,0;7.7989,5.5185,0;6.9329,7.0185,0;1.7367,3.0185,0;6.0669,5.5185,0;2.6125,1.5125,0;.8707,2.5185,0;6.9329,6.0185,0;-.8653,-.5013,0;3.9121,-.2597,0;.8712,-.9993,0;-.4338,1.2576,0;3.9191,1.2491,0;3.0983,-1.5081,0;2.0983,-1.5025,0;2.5955,-2.0053,0;8.4149,4.5855,0;8.9149,5.4515,0;9.0979,4.7685,0;7.4329,8.0185,0;6.4329,8.0185,0;6.9329,8.5185,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;3.2188,4.4515,0;3.7188,3.5855,0;4.5848,4.0855,0;4.0848,4.9515,0;2.3528,3.9515,0;2.8528,3.0855,0;5.4508,4.5855,0;4.9508,5.4515,0;8.0489,5.9515,0;7.5489,5.0855,0;6.4329,7.0185,0;7.4329,7.0185,0;1.4867,3.4515,0;1.9867,2.5855,0;6.3169,5.0855,0;5.8169,5.9515,0;.4377,2.7685,0;

Duplicates DB04909_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04909_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04909_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04909_p0.sdf

Formula	C₂₁H₃₃N₃O
MW	343.51
InChIKey	RVAKDGYPIVSYEU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	59
Rotat_Bonds	11
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.7
logP	4.9389
PSA	37.39
MR	108.666
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-23.41182
PM7_Total_Energy_ev	-3878.78459
PM7_Electronic_Energy_ev	-31576.13063
PM7_Dipole_Debye	3.8735
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.67
PM7_LUMO_Energy_ev	-0.438
PM7_COSMO_Area_square_ang	422.16
PM7_COSMO_Volue_cubic_ang	466.12
PM7_Electron_Affinity_ev	0.438
PM7_Ionization_Energy_ev	7.67
PM7_Energy_Gap_ev	7.232
PM7_Global_Hardness_ev	3.616
PM7_Global_Softness_ev	0.27654867256637167
PM7_Chemical_Potential_ev	-4.054
PM7_Electronigativity_ev	4.054
PM7_Back_Donation_Energy_ev	-0.904
PM7_Electrophilicity_ev	2.2725271017699114
OPENEYE_Name	~{N}',~{N}'-diethyl-~{N}-(6-methoxy-4-methyl-8-quinolyl)hexane-1,6-diamine
SMILES	c1cnc2c(c1C)cc(cc2NCCCCCCN(CC)CC)OC
Canonical_SMILES	CCN(CCCCCCNc1cc(OC)cc2c1nccc2C)CC
InChI	1/C21H33N3O/c1-5-24(6-2)14-10-8-7-9-12-22-20-16-18(25-4)15-19-17(3)11-13-23-21(19)20/h11,13,15-16,22H,5-10,12,14H2,1-4H3
InChI_3D	1S/C21H33N3O/c1-5-24(6-2)14-10-8-7-9-12-22-20-16-18(25-4)15-19-17(3)11-13-23-21(19)20/h11,13,15-16,22H,5-10,12,14H2,1-4H3
AuxInfo	1/0/N:11,12,10,13,18,19,14,15,16,17,1,20,4,21,2,3,6,9,5,8,7,23,22,24,25/E:(1,2)(5,6)/rA:58nCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;s1d5;s5;d3s7;d2s3;s6;;;;;s14;s14;s15;s11;s12;s16;s17;s4d7;s8s20;s18s19s21;s9s13;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s23;/rC:3.4805,-.0073,0;.8707,-.4993,0;0,1.0089,0;3.4848,1.0014,0;1.7371,0,0;2.6039,-.5053,0;1.7414,1.0089,0;.8707,1.5185,0;;2.5983,-1.5053,0;8.6649,5.0185,0;6.9329,8.0185,0;-.8638,-1.5013,0;3.4688,4.0185,0;4.3348,4.5185,0;2.6028,3.5185,0;5.2008,5.0185,0;7.7989,5.5185,0;6.9329,7.0185,0;1.7367,3.0185,0;6.0669,5.5185,0;2.6125,1.5125,0;.8707,2.5185,0;6.9329,6.0185,0;-.8653,-.5013,0;3.9121,-.2597,0;.8712,-.9993,0;-.4338,1.2576,0;3.9191,1.2491,0;3.0983,-1.5081,0;2.0983,-1.5025,0;2.5955,-2.0053,0;8.4149,4.5855,0;8.9149,5.4515,0;9.0979,4.7685,0;7.4329,8.0185,0;6.4329,8.0185,0;6.9329,8.5185,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;3.2188,4.4515,0;3.7188,3.5855,0;4.5848,4.0855,0;4.0848,4.9515,0;2.3528,3.9515,0;2.8528,3.0855,0;5.4508,4.5855,0;4.9508,5.4515,0;8.0489,5.9515,0;7.5489,5.0855,0;6.4329,7.0185,0;7.4329,7.0185,0;1.4867,3.4515,0;1.9867,2.5855,0;6.3169,5.0855,0;5.8169,5.9515,0;.4377,2.7685,0;
Duplicates	DB04909_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04909_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04909_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04909_p0.sdf