CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00647_p0 (709)

Formula C₂₂H₂₉NO₂

MW 339.48

InChIKey XLMALTXPSGQGBX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 55

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

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 4.84

logP 4.2755

PSA 29.54

MR 103.222

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.4542

PM7_Total_Energy_ev -3870.26093

PM7_Electronic_Energy_ev -34601.33525

PM7_Dipole_Debye 2.44628

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.629

PM7_LUMO_Energy_ev 0.2

PM7_COSMO_Area_square_ang 365.55

PM7_COSMO_Volue_cubic_ang 459.01

PM7_Electron_Affinity_ev -0.2

PM7_Ionization_Energy_ev 8.629

PM7_Energy_Gap_ev 8.829

PM7_Global_Hardness_ev 4.4145

PM7_Global_Softness_ev 0.22652622041001247

PM7_Chemical_Potential_ev -4.2145

PM7_Electronigativity_ev 4.2145

PM7_Back_Donation_Energy_ev -1.103625

PM7_Electrophilicity_ev 2.0117805244082003

OPENEYE_Name [(1~{S},2~{R})-1-benzyl-3-(dimethylamino)-2-methyl-1-phenyl-propyl] propanoate

SMILES c1ccc(cc1)CC(c2ccccc2)(C(C)CN(C)C)OC(=O)CC

Canonical_SMILES CCC(=O)O[C@](c1ccccc1)([C@@H](CN(C)C)C)Cc1ccccc1

InChI 1/C22H29NO2/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19/h6-15,18H,5,16-17H2,1-4H3

InChI_3D 1S/C22H29NO2/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19/h6-15,18H,5,16-17H2,1-4H3/t18-,22+/m1/s1

AuxInfo 1/0/N:14,15,16,17,19,1,2,3,4,5,6,7,8,9,10,18,20,21,11,12,13,22,23,24,25/E:(3,4)(8,9)(10,11)(12,13)(14,15)/rA:54cCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;s11;s13s14;;s15s20;s12s18s21;s16s17s20;d13;s13s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;/rC:;3.7604,4.7604,0;-.8675,.4975,0;.8675,.4975,0;3.2629,3.8929,0;3.2629,5.6279,0;-.8675,1.5027,0;.8675,1.5027,0;2.2577,3.8929,0;2.2577,5.6279,0;0,2.0104,0;1.75,4.7604,0;-1.5,3.8944,0;-3.5,3.8944,0;-1,5.7604,0;-.866,8.2604,0;.866,8.2604,0;0,3.7604,0;-2.5,3.8944,0;0,6.7604,0;0,5.7604,0;0,4.7604,0;0,7.7604,0;-1,3.0283,0;-1,4.7604,0;0,-.5,0;4.2604,4.7604,0;-1.3001,.2469,0;1.3001,.2469,0;3.5135,3.4603,0;3.5135,6.0605,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.009,3.4592,0;2.009,6.0616,0;-3.5,3.3944,0;-3.5,4.3944,0;-4,3.8944,0;-1,5.2604,0;-1,6.2604,0;-1.5,5.7604,0;-.616,8.6934,0;-1.116,7.8274,0;-1.299,8.5104,0;1.116,7.8274,0;1.299,8.5104,0;.616,8.6934,0;-.5,3.7604,0;.5,3.7604,0;-2.5,3.3944,0;-2.5,4.3944,0;-.5,6.7604,0;.5,6.7604,0;.5,5.7604,0;

Duplicates DB00647_p0;DB06793_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00647_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00647_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00647_p0.sdf

Formula	C₂₂H₂₉NO₂
MW	339.48
InChIKey	XLMALTXPSGQGBX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	55
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
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	4.84
logP	4.2755
PSA	29.54
MR	103.222
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.4542
PM7_Total_Energy_ev	-3870.26093
PM7_Electronic_Energy_ev	-34601.33525
PM7_Dipole_Debye	2.44628
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.629
PM7_LUMO_Energy_ev	0.2
PM7_COSMO_Area_square_ang	365.55
PM7_COSMO_Volue_cubic_ang	459.01
PM7_Electron_Affinity_ev	-0.2
PM7_Ionization_Energy_ev	8.629
PM7_Energy_Gap_ev	8.829
PM7_Global_Hardness_ev	4.4145
PM7_Global_Softness_ev	0.22652622041001247
PM7_Chemical_Potential_ev	-4.2145
PM7_Electronigativity_ev	4.2145
PM7_Back_Donation_Energy_ev	-1.103625
PM7_Electrophilicity_ev	2.0117805244082003
OPENEYE_Name	[(1~{S},2~{R})-1-benzyl-3-(dimethylamino)-2-methyl-1-phenyl-propyl] propanoate
SMILES	c1ccc(cc1)CC(c2ccccc2)(C(C)CN(C)C)OC(=O)CC
Canonical_SMILES	CCC(=O)O[C@](c1ccccc1)([C@@H](CN(C)C)C)Cc1ccccc1
InChI	1/C22H29NO2/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19/h6-15,18H,5,16-17H2,1-4H3
InChI_3D	1S/C22H29NO2/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19/h6-15,18H,5,16-17H2,1-4H3/t18-,22+/m1/s1
AuxInfo	1/0/N:14,15,16,17,19,1,2,3,4,5,6,7,8,9,10,18,20,21,11,12,13,22,23,24,25/E:(3,4)(8,9)(10,11)(12,13)(14,15)/rA:54cCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;s11;s13s14;;s15s20;s12s18s21;s16s17s20;d13;s13s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;/rC:;3.7604,4.7604,0;-.8675,.4975,0;.8675,.4975,0;3.2629,3.8929,0;3.2629,5.6279,0;-.8675,1.5027,0;.8675,1.5027,0;2.2577,3.8929,0;2.2577,5.6279,0;0,2.0104,0;1.75,4.7604,0;-1.5,3.8944,0;-3.5,3.8944,0;-1,5.7604,0;-.866,8.2604,0;.866,8.2604,0;0,3.7604,0;-2.5,3.8944,0;0,6.7604,0;0,5.7604,0;0,4.7604,0;0,7.7604,0;-1,3.0283,0;-1,4.7604,0;0,-.5,0;4.2604,4.7604,0;-1.3001,.2469,0;1.3001,.2469,0;3.5135,3.4603,0;3.5135,6.0605,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.009,3.4592,0;2.009,6.0616,0;-3.5,3.3944,0;-3.5,4.3944,0;-4,3.8944,0;-1,5.2604,0;-1,6.2604,0;-1.5,5.7604,0;-.616,8.6934,0;-1.116,7.8274,0;-1.299,8.5104,0;1.116,7.8274,0;1.299,8.5104,0;.616,8.6934,0;-.5,3.7604,0;.5,3.7604,0;-2.5,3.3944,0;-2.5,4.3944,0;-.5,6.7604,0;.5,6.7604,0;.5,5.7604,0;
Duplicates	DB00647_p0;DB06793_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00647_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00647_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00647_p0.sdf