CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13384_p7 (11128)

Formula C₂₁H₂₆N

MW 292.44

InChIKey GWWLWDURRGNSRS-LCVLQSQQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 5.35

logP 3.2922

PSA 4.44

MR 96.9097

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 185.40156

PM7_Total_Energy_ev -3109.65863

PM7_Electronic_Energy_ev -26609.07538

PM7_Dipole_Debye 16.83852

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.485

PM7_LUMO_Energy_ev -3.871

PM7_COSMO_Area_square_ang 325.25

PM7_COSMO_Volue_cubic_ang 402.31

PM7_Electron_Affinity_ev 3.871

PM7_Ionization_Energy_ev 11.485

PM7_Energy_Gap_ev 7.614

PM7_Global_Hardness_ev 3.807

PM7_Global_Softness_ev 0.2626740215392698

PM7_Chemical_Potential_ev -7.678

PM7_Electronigativity_ev 7.678

PM7_Back_Donation_Energy_ev -0.95175

PM7_Electrophilicity_ev 7.742537956396112

OPENEYE_Name 3-(10,10-dimethyl-9-anthrylidene)propyl-dimethyl-ammonium

SMILES c1ccc2c(c1)C(=CCC[NH+](C)C)c3ccccc3C2(C)C

Canonical_SMILES C[NH+](CCC=C1c2ccccc2C(c2c1cccc2)(C)C)C

InChI 1/C21H25N/c1-21(2)19-13-7-5-10-17(19)16(12-9-15-22(3)4)18-11-6-8-14-20(18)21/h5-8,10-14H,9,15H2,1-4H3/p+1/fC21H26N/h22H/q+1

InChI_3D 1S/C21H25N/c1-21(2)19-13-7-5-10-17(19)16(12-9-15-22(3)4)18-11-6-8-14-20(18)21/h5-8,10-14H,9,15H2,1-4H3/p+1

AuxInfo 1/1/N:16,17,18,19,1,2,3,4,20,5,6,14,7,8,21,13,9,10,11,12,15,22/E:(1,2)(3,4)(5,6)(7,8)(10,11)(13,14)(17,18)(19,20)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9s10;d13;s11s12;s15;s15;;;s14;s20;s18s19s21;s1;s2;s3;s4;s5;s6;s7;s8;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;/rC:;5.2158,.0003,0;0,1.0056,0;5.2154,1.0084,0;.8679,-.4978,0;4.3422,-.5013,0;.8679,1.5134,0;4.3415,1.5149,0;1.7371,0,0;3.4738,-.0003,0;1.7358,1.0056,0;3.4735,1.0078,0;2.6038,-.4989,0;2.6028,-1.4989,0;2.6012,1.5123,0;1.9555,2.2759,0;3.724,2.8546,0;.5025,-3.8629,0;-.8632,-3.4956,0;1.7363,-1.9981,0;.8698,-2.4973,0;.0033,-2.9964,0;-.4327,-.2506,0;5.6486,-.2501,0;-.4337,1.2543,0;5.6486,1.2581,0;.8677,-.9978,0;4.3417,-1.0013,0;.8679,2.0134,0;4.3406,2.0149,0;3.0356,-1.7493,0;1.5737,1.953,0;1.6326,2.6577,0;2.3373,2.5987,0;3.3405,3.1754,0;4.1075,2.5338,0;4.0448,3.2381,0;.9358,-3.6133,0;.0693,-4.1125,0;.7521,-4.2962,0;-.6136,-3.9289,0;-1.1127,-3.0624,0;-1.2964,-3.7452,0;1.9859,-2.4313,0;1.4868,-1.5648,0;1.1194,-2.9305,0;.6203,-2.064,0;-.2462,-2.5632,0;

Duplicates DB13384_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13384_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13384_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13384_p7.sdf

Formula	C₂₁H₂₆N
MW	292.44
InChIKey	GWWLWDURRGNSRS-LCVLQSQQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	5.35
logP	3.2922
PSA	4.44
MR	96.9097
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	185.40156
PM7_Total_Energy_ev	-3109.65863
PM7_Electronic_Energy_ev	-26609.07538
PM7_Dipole_Debye	16.83852
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.485
PM7_LUMO_Energy_ev	-3.871
PM7_COSMO_Area_square_ang	325.25
PM7_COSMO_Volue_cubic_ang	402.31
PM7_Electron_Affinity_ev	3.871
PM7_Ionization_Energy_ev	11.485
PM7_Energy_Gap_ev	7.614
PM7_Global_Hardness_ev	3.807
PM7_Global_Softness_ev	0.2626740215392698
PM7_Chemical_Potential_ev	-7.678
PM7_Electronigativity_ev	7.678
PM7_Back_Donation_Energy_ev	-0.95175
PM7_Electrophilicity_ev	7.742537956396112
OPENEYE_Name	3-(10,10-dimethyl-9-anthrylidene)propyl-dimethyl-ammonium
SMILES	c1ccc2c(c1)C(=CCC[NH+](C)C)c3ccccc3C2(C)C
Canonical_SMILES	C[NH+](CCC=C1c2ccccc2C(c2c1cccc2)(C)C)C
InChI	1/C21H25N/c1-21(2)19-13-7-5-10-17(19)16(12-9-15-22(3)4)18-11-6-8-14-20(18)21/h5-8,10-14H,9,15H2,1-4H3/p+1/fC21H26N/h22H/q+1
InChI_3D	1S/C21H25N/c1-21(2)19-13-7-5-10-17(19)16(12-9-15-22(3)4)18-11-6-8-14-20(18)21/h5-8,10-14H,9,15H2,1-4H3/p+1
AuxInfo	1/1/N:16,17,18,19,1,2,3,4,20,5,6,14,7,8,21,13,9,10,11,12,15,22/E:(1,2)(3,4)(5,6)(7,8)(10,11)(13,14)(17,18)(19,20)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9s10;d13;s11s12;s15;s15;;;s14;s20;s18s19s21;s1;s2;s3;s4;s5;s6;s7;s8;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;/rC:;5.2158,.0003,0;0,1.0056,0;5.2154,1.0084,0;.8679,-.4978,0;4.3422,-.5013,0;.8679,1.5134,0;4.3415,1.5149,0;1.7371,0,0;3.4738,-.0003,0;1.7358,1.0056,0;3.4735,1.0078,0;2.6038,-.4989,0;2.6028,-1.4989,0;2.6012,1.5123,0;1.9555,2.2759,0;3.724,2.8546,0;.5025,-3.8629,0;-.8632,-3.4956,0;1.7363,-1.9981,0;.8698,-2.4973,0;.0033,-2.9964,0;-.4327,-.2506,0;5.6486,-.2501,0;-.4337,1.2543,0;5.6486,1.2581,0;.8677,-.9978,0;4.3417,-1.0013,0;.8679,2.0134,0;4.3406,2.0149,0;3.0356,-1.7493,0;1.5737,1.953,0;1.6326,2.6577,0;2.3373,2.5987,0;3.3405,3.1754,0;4.1075,2.5338,0;4.0448,3.2381,0;.9358,-3.6133,0;.0693,-4.1125,0;.7521,-4.2962,0;-.6136,-3.9289,0;-1.1127,-3.0624,0;-1.2964,-3.7452,0;1.9859,-2.4313,0;1.4868,-1.5648,0;1.1194,-2.9305,0;.6203,-2.064,0;-.2462,-2.5632,0;
Duplicates	DB13384_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13384_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13384_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13384_p7.sdf