CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17064_p7 (13322)

Formula C₂₃H₂₆NO

MW 332.46

InChIKey JSASWRWALCMOQP-HYNJIIBPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.45

logP 3.9061

PSA 21.51

MR 106.818

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 153.67343

PM7_Total_Energy_ev -3650.84419

PM7_Electronic_Energy_ev -29539.80715

PM7_Dipole_Debye 10.84896

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.997

PM7_LUMO_Energy_ev -3.788

PM7_COSMO_Area_square_ang 382.4

PM7_COSMO_Volue_cubic_ang 435.07

PM7_Electron_Affinity_ev 3.788

PM7_Ionization_Energy_ev 10.997

PM7_Energy_Gap_ev 7.209

PM7_Global_Hardness_ev 3.6045

PM7_Global_Softness_ev 0.27743098904147595

PM7_Chemical_Potential_ev -7.3925

PM7_Electronigativity_ev 7.3925

PM7_Back_Donation_Energy_ev -0.901125

PM7_Electrophilicity_ev 7.580670862810376

OPENEYE_Name (~{R})-benzyl-isopropyl-[3-(2-naphthyl)-3-oxo-propyl]ammonium

SMILES c1ccc(cc1)C[NH+](CCC(=O)c2ccc3ccccc3c2)C(C)C

Canonical_SMILES CC([N@@H+](Cc1ccccc1)CCC(=O)c1ccc2c(c1)cccc2)C

InChI 1/C23H25NO/c1-18(2)24(17-19-8-4-3-5-9-19)15-14-23(25)22-13-12-20-10-6-7-11-21(20)16-22/h3-13,16,18H,14-15,17H2,1-2H3/p+1/fC23H26NO/h24H/q+1

InChI_3D 1S/C23H25NO/c1-18(2)24(17-19-8-4-3-5-9-19)15-14-23(25)22-13-12-20-10-6-7-11-21(20)16-22/h3-13,16,18H,14-15,17H2,1-2H3/p+1

AuxInfo 1/1/N:18,19,1,4,5,2,3,10,11,6,7,8,9,21,22,12,20,23,16,13,14,15,17,24,25/E:(1,2)(4,5)(8,9)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;;d8;s4;d5;;d6s8;d7s12s13;s9d12;d10s11;s15;;;s16;s17;s21;s18s19;s20s22s23;d17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;/rC:.3282,4.5071,0;;0,1.0057,0;.8259,3.6397,0;.8254,5.3747,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4748,.0022,0;1.8311,3.64,0;1.8306,5.375,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;3.4735,1.0079,0;2.3386,4.5076,0;4.3394,1.5081,0;4.338,6.5081,0;5.3383,5.5084,0;3.3386,4.5079,0;4.3391,2.5081,0;4.3389,3.5081,0;4.3383,5.5081,0;4.3386,4.5081,0;5.2056,1.0084,0;-.1718,4.5069,0;-.4327,-.2506,0;-.4337,1.2544,0;.5754,3.207,0;.5747,5.8073,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9078,-.2479,0;2.08,3.2063,0;2.0793,5.8088,0;2.5999,2.0124,0;4.838,6.5083,0;3.838,6.508,0;4.3379,7.0081,0;5.3384,5.0084,0;5.3382,6.0084,0;5.8383,5.5085,0;3.3387,4.0079,0;3.3384,5.0079,0;4.8391,2.5083,0;3.8391,2.508,0;4.8389,3.5083,0;3.8389,3.508,0;3.8383,5.508,0;4.8386,4.5083,0;

Duplicates DB17064_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17064_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17064_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17064_p7.sdf

Formula	C₂₃H₂₆NO
MW	332.46
InChIKey	JSASWRWALCMOQP-HYNJIIBPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.45
logP	3.9061
PSA	21.51
MR	106.818
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	153.67343
PM7_Total_Energy_ev	-3650.84419
PM7_Electronic_Energy_ev	-29539.80715
PM7_Dipole_Debye	10.84896
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.997
PM7_LUMO_Energy_ev	-3.788
PM7_COSMO_Area_square_ang	382.4
PM7_COSMO_Volue_cubic_ang	435.07
PM7_Electron_Affinity_ev	3.788
PM7_Ionization_Energy_ev	10.997
PM7_Energy_Gap_ev	7.209
PM7_Global_Hardness_ev	3.6045
PM7_Global_Softness_ev	0.27743098904147595
PM7_Chemical_Potential_ev	-7.3925
PM7_Electronigativity_ev	7.3925
PM7_Back_Donation_Energy_ev	-0.901125
PM7_Electrophilicity_ev	7.580670862810376
OPENEYE_Name	(~{R})-benzyl-isopropyl-[3-(2-naphthyl)-3-oxo-propyl]ammonium
SMILES	c1ccc(cc1)C[NH+](CCC(=O)c2ccc3ccccc3c2)C(C)C
Canonical_SMILES	CC([N@@H+](Cc1ccccc1)CCC(=O)c1ccc2c(c1)cccc2)C
InChI	1/C23H25NO/c1-18(2)24(17-19-8-4-3-5-9-19)15-14-23(25)22-13-12-20-10-6-7-11-21(20)16-22/h3-13,16,18H,14-15,17H2,1-2H3/p+1/fC23H26NO/h24H/q+1
InChI_3D	1S/C23H25NO/c1-18(2)24(17-19-8-4-3-5-9-19)15-14-23(25)22-13-12-20-10-6-7-11-21(20)16-22/h3-13,16,18H,14-15,17H2,1-2H3/p+1
AuxInfo	1/1/N:18,19,1,4,5,2,3,10,11,6,7,8,9,21,22,12,20,23,16,13,14,15,17,24,25/E:(1,2)(4,5)(8,9)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;;d8;s4;d5;;d6s8;d7s12s13;s9d12;d10s11;s15;;;s16;s17;s21;s18s19;s20s22s23;d17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;/rC:.3282,4.5071,0;;0,1.0057,0;.8259,3.6397,0;.8254,5.3747,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4748,.0022,0;1.8311,3.64,0;1.8306,5.375,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;3.4735,1.0079,0;2.3386,4.5076,0;4.3394,1.5081,0;4.338,6.5081,0;5.3383,5.5084,0;3.3386,4.5079,0;4.3391,2.5081,0;4.3389,3.5081,0;4.3383,5.5081,0;4.3386,4.5081,0;5.2056,1.0084,0;-.1718,4.5069,0;-.4327,-.2506,0;-.4337,1.2544,0;.5754,3.207,0;.5747,5.8073,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9078,-.2479,0;2.08,3.2063,0;2.0793,5.8088,0;2.5999,2.0124,0;4.838,6.5083,0;3.838,6.508,0;4.3379,7.0081,0;5.3384,5.0084,0;5.3382,6.0084,0;5.8383,5.5085,0;3.3387,4.0079,0;3.3384,5.0079,0;4.8391,2.5083,0;3.8391,2.508,0;4.8389,3.5083,0;3.8389,3.508,0;3.8383,5.508,0;4.8386,4.5083,0;
Duplicates	DB17064_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17064_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17064_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17064_p7.sdf