CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13652_p0 (11425)

Formula C₂₁H₃₀N₂O

MW 326.48

InChIKey WWGZXRYELYWJBD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 55

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.69

logP 4.4239

PSA 23.55

MR 103.198

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.89851

PM7_Total_Energy_ev -3652.17127

PM7_Electronic_Energy_ev -31753.04979

PM7_Dipole_Debye 3.87716

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.807

PM7_LUMO_Energy_ev -0.937

PM7_COSMO_Area_square_ang 377.51

PM7_COSMO_Volue_cubic_ang 446.71

PM7_Electron_Affinity_ev 0.937

PM7_Ionization_Energy_ev 8.807

PM7_Energy_Gap_ev 7.87

PM7_Global_Hardness_ev 3.935

PM7_Global_Softness_ev 0.25412960609911056

PM7_Chemical_Potential_ev -4.872

PM7_Electronigativity_ev 4.872

PM7_Back_Donation_Energy_ev -0.98375

PM7_Electrophilicity_ev 3.016058958068615

OPENEYE_Name ~{N}-butyl-~{N}-[2-(diethylamino)ethyl]naphthalene-1-carboxamide

SMILES c1ccc2c(c1)cccc2C(=O)N(CCCC)CCN(CC)CC

Canonical_SMILES CCCCN(C(=O)c1cccc2c1cccc2)CCN(CC)CC

InChI 1/C21H30N2O/c1-4-7-15-23(17-16-22(5-2)6-3)21(24)20-14-10-12-18-11-8-9-13-19(18)20/h8-14H,4-7,15-17H2,1-3H3

InChI_3D 1S/C21H30N2O/c1-4-7-15-23(17-16-22(5-2)6-3)21(24)20-14-10-12-18-11-8-9-13-19(18)20/h8-14H,4-7,15-17H2,1-3H3

AuxInfo 1/0/N:12,13,14,15,17,18,16,1,2,3,4,6,5,7,19,21,20,8,9,10,11,23,22,24/E:(2,3)(5,6)/rA:54nCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4s6;d5s8;d7s9;s10;;;;s12;s15;s13;s14;s16;;s20;s11s19s20;s17s18s21;d11;s1;s2;s3;s4;s5;s6;s7;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;/rC:;0,1.0057,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;2.6012,1.5124,0;2.5985,2.5124,0;6.9326,1.024,0;5.1846,7.0193,0;1.7205,7.0101,0;6.0653,1.5217,0;5.1979,2.0193,0;4.3199,6.517,0;2.5878,6.5124,0;4.3306,2.517,0;3.4605,4.0147,0;3.4579,5.0147,0;3.4632,3.0147,0;3.4552,6.0147,0;1.7312,3.0101,0;-.4327,-.2506,0;-.4337,1.2544,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9064,1.258,0;7.1815,1.4577,0;6.6838,.5903,0;7.3663,.7751,0;4.9334,7.4517,0;5.4357,6.587,0;5.6169,7.2705,0;1.9693,7.4437,0;1.4716,6.5764,0;1.2868,7.2589,0;5.8164,1.088,0;6.3141,1.9553,0;5.4468,2.453,0;4.9491,1.5857,0;4.0687,6.9494,0;4.571,6.0847,0;2.339,6.0787,0;2.8367,6.9461,0;4.5794,2.9507,0;4.0817,2.0833,0;2.9605,4.0134,0;3.9605,4.016,0;2.9579,5.0134,0;3.9579,5.016,0;

Duplicates DB13652_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13652_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13652_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13652_p0.sdf

Formula	C₂₁H₃₀N₂O
MW	326.48
InChIKey	WWGZXRYELYWJBD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	55
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.69
logP	4.4239
PSA	23.55
MR	103.198
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.89851
PM7_Total_Energy_ev	-3652.17127
PM7_Electronic_Energy_ev	-31753.04979
PM7_Dipole_Debye	3.87716
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.807
PM7_LUMO_Energy_ev	-0.937
PM7_COSMO_Area_square_ang	377.51
PM7_COSMO_Volue_cubic_ang	446.71
PM7_Electron_Affinity_ev	0.937
PM7_Ionization_Energy_ev	8.807
PM7_Energy_Gap_ev	7.87
PM7_Global_Hardness_ev	3.935
PM7_Global_Softness_ev	0.25412960609911056
PM7_Chemical_Potential_ev	-4.872
PM7_Electronigativity_ev	4.872
PM7_Back_Donation_Energy_ev	-0.98375
PM7_Electrophilicity_ev	3.016058958068615
OPENEYE_Name	~{N}-butyl-~{N}-[2-(diethylamino)ethyl]naphthalene-1-carboxamide
SMILES	c1ccc2c(c1)cccc2C(=O)N(CCCC)CCN(CC)CC
Canonical_SMILES	CCCCN(C(=O)c1cccc2c1cccc2)CCN(CC)CC
InChI	1/C21H30N2O/c1-4-7-15-23(17-16-22(5-2)6-3)21(24)20-14-10-12-18-11-8-9-13-19(18)20/h8-14H,4-7,15-17H2,1-3H3
InChI_3D	1S/C21H30N2O/c1-4-7-15-23(17-16-22(5-2)6-3)21(24)20-14-10-12-18-11-8-9-13-19(18)20/h8-14H,4-7,15-17H2,1-3H3
AuxInfo	1/0/N:12,13,14,15,17,18,16,1,2,3,4,6,5,7,19,21,20,8,9,10,11,23,22,24/E:(2,3)(5,6)/rA:54nCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4s6;d5s8;d7s9;s10;;;;s12;s15;s13;s14;s16;;s20;s11s19s20;s17s18s21;d11;s1;s2;s3;s4;s5;s6;s7;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;/rC:;0,1.0057,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;2.6012,1.5124,0;2.5985,2.5124,0;6.9326,1.024,0;5.1846,7.0193,0;1.7205,7.0101,0;6.0653,1.5217,0;5.1979,2.0193,0;4.3199,6.517,0;2.5878,6.5124,0;4.3306,2.517,0;3.4605,4.0147,0;3.4579,5.0147,0;3.4632,3.0147,0;3.4552,6.0147,0;1.7312,3.0101,0;-.4327,-.2506,0;-.4337,1.2544,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9064,1.258,0;7.1815,1.4577,0;6.6838,.5903,0;7.3663,.7751,0;4.9334,7.4517,0;5.4357,6.587,0;5.6169,7.2705,0;1.9693,7.4437,0;1.4716,6.5764,0;1.2868,7.2589,0;5.8164,1.088,0;6.3141,1.9553,0;5.4468,2.453,0;4.9491,1.5857,0;4.0687,6.9494,0;4.571,6.0847,0;2.339,6.0787,0;2.8367,6.9461,0;4.5794,2.9507,0;4.0817,2.0833,0;2.9605,4.0134,0;3.9605,4.016,0;2.9579,5.0134,0;3.9579,5.016,0;
Duplicates	DB13652_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13652_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13652_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13652_p0.sdf