CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13652_p7 (11426)

Formula C₂₁H₃₁N₂O

MW 327.49

InChIKey WWGZXRYELYWJBD-YVEZNJMUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 56

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.69

logP 3.0068

PSA 24.75

MR 104.455

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 112.71455

PM7_Total_Energy_ev -3659.49874

PM7_Electronic_Energy_ev -32379.55989

PM7_Dipole_Debye 16.72674

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.377

PM7_LUMO_Energy_ev -3.878

PM7_COSMO_Area_square_ang 371.49

PM7_COSMO_Volue_cubic_ang 452.4

PM7_Electron_Affinity_ev 3.878

PM7_Ionization_Energy_ev 11.377

PM7_Energy_Gap_ev 7.499

PM7_Global_Hardness_ev 3.7495

PM7_Global_Softness_ev 0.26670222696359513

PM7_Chemical_Potential_ev -7.6275

PM7_Electronigativity_ev 7.6275

PM7_Back_Donation_Energy_ev -0.937375

PM7_Electrophilicity_ev 7.75820192692359

OPENEYE_Name 2-[butyl(naphthalene-1-carbonyl)amino]ethyl-diethyl-ammonium

SMILES c1ccc2c(c1)cccc2C(=O)N(CCCC)CC[NH+](CC)CC

Canonical_SMILES CCCCN(C(=O)c1cccc2c1cccc2)CC[NH+](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/p+1/fC21H31N2O/h22H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;/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;2.5965,3.2624,0;3.4505,7.7647,0;7.0587,4.0064,0;7.798,1.2763,0;3.4532,6.7647,0;3.4559,5.7647,0;6.561,3.139,0;6.9306,1.774,0;3.4585,4.7647,0;4.3286,3.267,0;5.1959,2.7693,0;3.4612,3.7647,0;6.0633,2.2717,0;1.7292,3.7601,0;-.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;2.9505,7.7634,0;3.9505,7.766,0;3.4492,8.2647,0;6.625,4.2552,0;7.4923,3.7575,0;7.3075,4.44,0;8.0468,1.71,0;7.5492,.8426,0;8.2317,1.0274,0;3.9532,6.766,0;2.9532,6.7634,0;3.9559,5.766,0;2.9559,5.7634,0;6.9946,2.8902,0;6.1273,3.3879,0;6.6818,1.3403,0;7.1795,2.2076,0;3.9585,4.766,0;2.9585,4.7634,0;4.0797,2.8333,0;4.5774,3.7007,0;5.4448,3.203,0;4.9471,2.3357,0;5.8144,1.838,0;

Duplicates DB13652_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13652_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13652_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13652_p7.sdf

Formula	C₂₁H₃₁N₂O
MW	327.49
InChIKey	WWGZXRYELYWJBD-YVEZNJMUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	56
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.69
logP	3.0068
PSA	24.75
MR	104.455
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	112.71455
PM7_Total_Energy_ev	-3659.49874
PM7_Electronic_Energy_ev	-32379.55989
PM7_Dipole_Debye	16.72674
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.377
PM7_LUMO_Energy_ev	-3.878
PM7_COSMO_Area_square_ang	371.49
PM7_COSMO_Volue_cubic_ang	452.4
PM7_Electron_Affinity_ev	3.878
PM7_Ionization_Energy_ev	11.377
PM7_Energy_Gap_ev	7.499
PM7_Global_Hardness_ev	3.7495
PM7_Global_Softness_ev	0.26670222696359513
PM7_Chemical_Potential_ev	-7.6275
PM7_Electronigativity_ev	7.6275
PM7_Back_Donation_Energy_ev	-0.937375
PM7_Electrophilicity_ev	7.75820192692359
OPENEYE_Name	2-[butyl(naphthalene-1-carbonyl)amino]ethyl-diethyl-ammonium
SMILES	c1ccc2c(c1)cccc2C(=O)N(CCCC)CC[NH+](CC)CC
Canonical_SMILES	CCCCN(C(=O)c1cccc2c1cccc2)CC[NH+](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/p+1/fC21H31N2O/h22H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;/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;2.5965,3.2624,0;3.4505,7.7647,0;7.0587,4.0064,0;7.798,1.2763,0;3.4532,6.7647,0;3.4559,5.7647,0;6.561,3.139,0;6.9306,1.774,0;3.4585,4.7647,0;4.3286,3.267,0;5.1959,2.7693,0;3.4612,3.7647,0;6.0633,2.2717,0;1.7292,3.7601,0;-.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;2.9505,7.7634,0;3.9505,7.766,0;3.4492,8.2647,0;6.625,4.2552,0;7.4923,3.7575,0;7.3075,4.44,0;8.0468,1.71,0;7.5492,.8426,0;8.2317,1.0274,0;3.9532,6.766,0;2.9532,6.7634,0;3.9559,5.766,0;2.9559,5.7634,0;6.9946,2.8902,0;6.1273,3.3879,0;6.6818,1.3403,0;7.1795,2.2076,0;3.9585,4.766,0;2.9585,4.7634,0;4.0797,2.8333,0;4.5774,3.7007,0;5.4448,3.203,0;4.9471,2.3357,0;5.8144,1.838,0;
Duplicates	DB13652_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13652_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13652_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13652_p7.sdf