CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13738_s0_p0 (11521)

Formula C₁₉H₃₂N₂O₂

MW 320.47

InChIKey RYOOHIUJEJZCFT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 55

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.89

logP 3.6393

PSA 41.57

MR 96.0747

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -83.00771

PM7_Total_Energy_ev -3728.8031

PM7_Electronic_Energy_ev -29974.91208

PM7_Dipole_Debye 1.4613

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.738

PM7_LUMO_Energy_ev 0.148

PM7_COSMO_Area_square_ang 399.52

PM7_COSMO_Volue_cubic_ang 438.31

PM7_Electron_Affinity_ev -0.148

PM7_Ionization_Energy_ev 8.738

PM7_Energy_Gap_ev 8.886

PM7_Global_Hardness_ev 4.443

PM7_Global_Softness_ev 0.22507314877335133

PM7_Chemical_Potential_ev -4.295

PM7_Electronigativity_ev 4.295

PM7_Back_Donation_Energy_ev -1.11075

PM7_Electrophilicity_ev 2.0759650011253656

OPENEYE_Name isopentyl (2~{S})-2-[2-(diethylamino)ethylamino]-2-phenyl-acetate

SMILES c1ccc(cc1)C(C(=O)OCCC(C)C)NCCN(CC)CC

Canonical_SMILES CCN(CCN[C@@H](c1ccccc1)C(=O)OCCC(C)C)CC

InChI 1/C19H32N2O2/c1-5-21(6-2)14-13-20-18(17-10-8-7-9-11-17)19(22)23-15-12-16(3)4/h7-11,16,18,20H,5-6,12-15H2,1-4H3

InChI_3D 1S/C19H32N2O2/c1-5-21(6-2)14-13-20-18(17-10-8-7-9-11-17)19(22)23-15-12-16(3)4/h7-11,16,18,20H,5-6,12-15H2,1-4H3/t18-/m0/s1

AuxInfo 1/0/N:8,9,10,11,13,14,1,2,3,4,5,12,15,16,17,19,6,18,7,20,21,22,23/E:(1,2)(3,4)(5,6)(8,9)(10,11)/rA:55cCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;s8;s9;;s15;s12;s6s7;s10s11s12;s15s18;s13s14s16;d7;s7s17;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1,3.7604,0;2.5981,8.2604,0;4.3301,5.2604,0;-4.5,3.6264,0;-5.5,4.6264,0;-3.5,4.6264,0;2.5981,7.2604,0;3.4641,5.7604,0;.866,5.2604,0;1.732,5.7604,0;-2.5,4.6264,0;0,3.7604,0;-4.5,4.6264,0;0,4.7604,0;2.5981,6.2604,0;-1.5,2.8944,0;-1.5,4.6264,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.0981,8.2604,0;3.0981,8.2604,0;2.5981,8.7604,0;4.5801,5.6934,0;4.0801,4.8274,0;4.7631,5.0104,0;-5,3.6264,0;-4,3.6264,0;-4.5,3.1264,0;-5.5,5.1264,0;-5.5,4.1264,0;-6,4.6264,0;-3.5,4.1264,0;-3.5,5.1264,0;2.0981,7.2604,0;3.0981,7.2604,0;3.2141,5.3274,0;3.7141,6.1934,0;1.116,4.8274,0;.616,5.6934,0;1.482,6.1934,0;1.9821,5.3274,0;-2.5,4.1264,0;-2.5,5.1264,0;.5,3.7604,0;-4.5,5.1264,0;-.433,5.0104,0;

Duplicates DB13738_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13738_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13738_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13738_s0_p0.sdf

Formula	C₁₉H₃₂N₂O₂
MW	320.47
InChIKey	RYOOHIUJEJZCFT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	55
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.89
logP	3.6393
PSA	41.57
MR	96.0747
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-83.00771
PM7_Total_Energy_ev	-3728.8031
PM7_Electronic_Energy_ev	-29974.91208
PM7_Dipole_Debye	1.4613
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.738
PM7_LUMO_Energy_ev	0.148
PM7_COSMO_Area_square_ang	399.52
PM7_COSMO_Volue_cubic_ang	438.31
PM7_Electron_Affinity_ev	-0.148
PM7_Ionization_Energy_ev	8.738
PM7_Energy_Gap_ev	8.886
PM7_Global_Hardness_ev	4.443
PM7_Global_Softness_ev	0.22507314877335133
PM7_Chemical_Potential_ev	-4.295
PM7_Electronigativity_ev	4.295
PM7_Back_Donation_Energy_ev	-1.11075
PM7_Electrophilicity_ev	2.0759650011253656
OPENEYE_Name	isopentyl (2~{S})-2-[2-(diethylamino)ethylamino]-2-phenyl-acetate
SMILES	c1ccc(cc1)C(C(=O)OCCC(C)C)NCCN(CC)CC
Canonical_SMILES	CCN(CCN[C@@H](c1ccccc1)C(=O)OCCC(C)C)CC
InChI	1/C19H32N2O2/c1-5-21(6-2)14-13-20-18(17-10-8-7-9-11-17)19(22)23-15-12-16(3)4/h7-11,16,18,20H,5-6,12-15H2,1-4H3
InChI_3D	1S/C19H32N2O2/c1-5-21(6-2)14-13-20-18(17-10-8-7-9-11-17)19(22)23-15-12-16(3)4/h7-11,16,18,20H,5-6,12-15H2,1-4H3/t18-/m0/s1
AuxInfo	1/0/N:8,9,10,11,13,14,1,2,3,4,5,12,15,16,17,19,6,18,7,20,21,22,23/E:(1,2)(3,4)(5,6)(8,9)(10,11)/rA:55cCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;s8;s9;;s15;s12;s6s7;s10s11s12;s15s18;s13s14s16;d7;s7s17;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1,3.7604,0;2.5981,8.2604,0;4.3301,5.2604,0;-4.5,3.6264,0;-5.5,4.6264,0;-3.5,4.6264,0;2.5981,7.2604,0;3.4641,5.7604,0;.866,5.2604,0;1.732,5.7604,0;-2.5,4.6264,0;0,3.7604,0;-4.5,4.6264,0;0,4.7604,0;2.5981,6.2604,0;-1.5,2.8944,0;-1.5,4.6264,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.0981,8.2604,0;3.0981,8.2604,0;2.5981,8.7604,0;4.5801,5.6934,0;4.0801,4.8274,0;4.7631,5.0104,0;-5,3.6264,0;-4,3.6264,0;-4.5,3.1264,0;-5.5,5.1264,0;-5.5,4.1264,0;-6,4.6264,0;-3.5,4.1264,0;-3.5,5.1264,0;2.0981,7.2604,0;3.0981,7.2604,0;3.2141,5.3274,0;3.7141,6.1934,0;1.116,4.8274,0;.616,5.6934,0;1.482,6.1934,0;1.9821,5.3274,0;-2.5,4.1264,0;-2.5,5.1264,0;.5,3.7604,0;-4.5,5.1264,0;-.433,5.0104,0;
Duplicates	DB13738_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13738_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13738_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13738_s0_p0.sdf