CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01502_s0_p7 (1704)

Formula C₂₁H₂₉N₂O

MW 325.47

InChIKey RXTHKWVSXOIHJS-XOJSDFNHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 54

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

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 4.2

logP 2.5755

PSA 24.75

MR 103.139

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 136.47891

PM7_Total_Energy_ev -3631.91491

PM7_Electronic_Energy_ev -30452.71362

PM7_Dipole_Debye 10.0912

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.588

PM7_LUMO_Energy_ev -3.986

PM7_COSMO_Area_square_ang 379.99

PM7_COSMO_Volue_cubic_ang 441.85

PM7_Electron_Affinity_ev 3.986

PM7_Ionization_Energy_ev 11.588

PM7_Energy_Gap_ev 7.602

PM7_Global_Hardness_ev 3.801

PM7_Global_Softness_ev 0.26308866087871613

PM7_Chemical_Potential_ev -7.787

PM7_Electronigativity_ev 7.787

PM7_Back_Donation_Energy_ev -0.95025

PM7_Electrophilicity_ev 7.976502104709287

OPENEYE_Name (~{R})-methyl-[(1~{S})-1-methyl-2-(~{N}-propanoylanilino)ethyl]-(2-phenylethyl)ammonium

SMILES c1ccc(cc1)CC[NH+](C)C(C)CN(c2ccccc2)C(=O)CC

Canonical_SMILES CCC(=O)N(c1ccccc1)C[C@@H]([N@@H+](CCc1ccccc1)C)C

InChI 1/C21H28N2O/c1-4-21(24)23(20-13-9-6-10-14-20)17-18(2)22(3)16-15-19-11-7-5-8-12-19/h5-14,18H,4,15-17H2,1-3H3/p+1/fC21H29N2O/h22H/q+1

InChI_3D 1S/C21H28N2O/c1-4-21(24)23(20-13-9-6-10-14-20)17-18(2)22(3)16-15-19-11-7-5-8-12-19/h5-14,18H,4,15-17H2,1-3H3/p+1/t18-/m0/s1

AuxInfo 1/1/N:14,15,16,18,1,2,3,4,5,6,7,8,9,10,17,19,20,21,11,12,13,23,22,24/E:(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;s11;s13s14;s17;;s15s20;s12s13s20;s16s19s21;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s23;/rC:;3.5052,3.4033,0;-.8675,.4975,0;.8675,.4975,0;2.5052,3.4004,0;4.0077,4.2679,0;-.8675,1.5027,0;.8675,1.5027,0;2.0026,4.2709,0;3.5051,5.1384,0;0,2.0104,0;2.5,5.1444,0;2.5,6.8764,0;1.5,8.6085,0;0,7.0104,0;-1,5.0104,0;0,3.0104,0;2,7.7425,0;0,4.0104,0;1,6.0104,0;0,6.0104,0;2,6.0104,0;0,5.0104,0;3.5,6.8764,0;0,-.5,0;3.7552,2.9703,0;-1.3001,.2469,0;1.3001,.2469,0;2.2558,2.967,0;4.5077,4.2672,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.5026,4.2695,0;3.7564,5.5707,0;1.933,8.8585,0;1.067,8.3585,0;1.25,9.0415,0;-.5,7.0104,0;0,7.5104,0;.5,7.0104,0;-1,5.5104,0;-1,4.5104,0;-1.5,5.0104,0;-.5,3.0104,0;.5,3.0104,0;2.433,7.9925,0;1.567,7.4925,0;-.5,4.0104,0;.5,4.0104,0;1,6.5104,0;1,5.5104,0;-.5,6.0104,0;.5,5.0104,0;

Duplicates DB01502_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01502_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01502_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01502_s0_p7.sdf

Formula	C₂₁H₂₉N₂O
MW	325.47
InChIKey	RXTHKWVSXOIHJS-XOJSDFNHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	54
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
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	4.2
logP	2.5755
PSA	24.75
MR	103.139
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	136.47891
PM7_Total_Energy_ev	-3631.91491
PM7_Electronic_Energy_ev	-30452.71362
PM7_Dipole_Debye	10.0912
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.588
PM7_LUMO_Energy_ev	-3.986
PM7_COSMO_Area_square_ang	379.99
PM7_COSMO_Volue_cubic_ang	441.85
PM7_Electron_Affinity_ev	3.986
PM7_Ionization_Energy_ev	11.588
PM7_Energy_Gap_ev	7.602
PM7_Global_Hardness_ev	3.801
PM7_Global_Softness_ev	0.26308866087871613
PM7_Chemical_Potential_ev	-7.787
PM7_Electronigativity_ev	7.787
PM7_Back_Donation_Energy_ev	-0.95025
PM7_Electrophilicity_ev	7.976502104709287
OPENEYE_Name	(~{R})-methyl-[(1~{S})-1-methyl-2-(~{N}-propanoylanilino)ethyl]-(2-phenylethyl)ammonium
SMILES	c1ccc(cc1)CC[NH+](C)C(C)CN(c2ccccc2)C(=O)CC
Canonical_SMILES	CCC(=O)N(c1ccccc1)C[C@@H]([N@@H+](CCc1ccccc1)C)C
InChI	1/C21H28N2O/c1-4-21(24)23(20-13-9-6-10-14-20)17-18(2)22(3)16-15-19-11-7-5-8-12-19/h5-14,18H,4,15-17H2,1-3H3/p+1/fC21H29N2O/h22H/q+1
InChI_3D	1S/C21H28N2O/c1-4-21(24)23(20-13-9-6-10-14-20)17-18(2)22(3)16-15-19-11-7-5-8-12-19/h5-14,18H,4,15-17H2,1-3H3/p+1/t18-/m0/s1
AuxInfo	1/1/N:14,15,16,18,1,2,3,4,5,6,7,8,9,10,17,19,20,21,11,12,13,23,22,24/E:(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;s11;s13s14;s17;;s15s20;s12s13s20;s16s19s21;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s23;/rC:;3.5052,3.4033,0;-.8675,.4975,0;.8675,.4975,0;2.5052,3.4004,0;4.0077,4.2679,0;-.8675,1.5027,0;.8675,1.5027,0;2.0026,4.2709,0;3.5051,5.1384,0;0,2.0104,0;2.5,5.1444,0;2.5,6.8764,0;1.5,8.6085,0;0,7.0104,0;-1,5.0104,0;0,3.0104,0;2,7.7425,0;0,4.0104,0;1,6.0104,0;0,6.0104,0;2,6.0104,0;0,5.0104,0;3.5,6.8764,0;0,-.5,0;3.7552,2.9703,0;-1.3001,.2469,0;1.3001,.2469,0;2.2558,2.967,0;4.5077,4.2672,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.5026,4.2695,0;3.7564,5.5707,0;1.933,8.8585,0;1.067,8.3585,0;1.25,9.0415,0;-.5,7.0104,0;0,7.5104,0;.5,7.0104,0;-1,5.5104,0;-1,4.5104,0;-1.5,5.0104,0;-.5,3.0104,0;.5,3.0104,0;2.433,7.9925,0;1.567,7.4925,0;-.5,4.0104,0;.5,4.0104,0;1,6.5104,0;1,5.5104,0;-.5,6.0104,0;.5,5.0104,0;
Duplicates	DB01502_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01502_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01502_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01502_s0_p7.sdf