CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13731_s0_p0 (11515)

Formula C₁₈H₂₉NO₃

MW 307.43

InChIKey DDVUMDPCZWBYRA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 51

Rotat_Bonds 12

Unbranched_Chain 6

Chiral_Centers 1

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.47

logP 3.0818

PSA 38.77

MR 89.551

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -122.31522

PM7_Total_Energy_ev -3674.43247

PM7_Electronic_Energy_ev -27645.22261

PM7_Dipole_Debye 2.13075

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.699

PM7_LUMO_Energy_ev 0.128

PM7_COSMO_Area_square_ang 381.57

PM7_COSMO_Volue_cubic_ang 416.55

PM7_Electron_Affinity_ev -0.128

PM7_Ionization_Energy_ev 8.699

PM7_Energy_Gap_ev 8.827

PM7_Global_Hardness_ev 4.4135

PM7_Global_Softness_ev 0.22657754616517503

PM7_Chemical_Potential_ev -4.2855

PM7_Electronigativity_ev 4.2855

PM7_Back_Donation_Energy_ev -1.103375

PM7_Electrophilicity_ev 2.080606123258185

OPENEYE_Name 2-[2-(diethylamino)ethoxy]ethyl (2~{S})-2-phenylbutanoate

SMILES c1ccc(cc1)C(C(=O)OCCOCCN(CC)CC)CC

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

InChI 1/C18H29NO3/c1-4-17(16-10-8-7-9-11-16)18(20)22-15-14-21-13-12-19(5-2)6-3/h7-11,17H,4-6,12-15H2,1-3H3

InChI_3D 1S/C18H29NO3/c1-4-17(16-10-8-7-9-11-16)18(20)22-15-14-21-13-12-19(5-2)6-3/h7-11,17H,4-6,12-15H2,1-3H3/t17-/m0/s1

AuxInfo 1/0/N:8,9,10,11,12,13,1,2,3,4,5,14,15,17,16,6,18,7,19,20,22,21/E:(2,3)(5,6)(8,9)(10,11)/rA:51cCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s8;s9;s10;;s14;;s16;s6s7s11;s12s13s14;d7;s7s16;s15s17;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,4.7604,0;-2,3.7604,0;2.5981,12.2604,0;-.866,12.2604,0;-1,3.7604,0;1.732,11.7604,0;0,11.7604,0;.866,10.2604,0;.866,9.2604,0;.866,6.2604,0;.866,7.2604,0;0,3.7604,0;.866,11.2604,0;-.866,5.2604,0;.866,5.2604,0;.866,8.2604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2,4.2604,0;-2,3.2604,0;-2.5,3.7604,0;2.8481,11.8274,0;2.3481,12.6934,0;3.0311,12.5104,0;-.616,12.6934,0;-1.116,11.8274,0;-1.299,12.5104,0;-1,3.2604,0;-1,4.2604,0;1.482,12.1934,0;1.982,11.3274,0;-.25,11.3274,0;.25,12.1934,0;1.366,10.2604,0;.366,10.2604,0;.366,9.2604,0;1.366,9.2604,0;.366,6.2604,0;1.366,6.2604,0;1.366,7.2604,0;.366,7.2604,0;.5,3.7604,0;

Duplicates DB13731_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13731_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13731_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13731_s0_p0.sdf

Formula	C₁₈H₂₉NO₃
MW	307.43
InChIKey	DDVUMDPCZWBYRA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	51
Rotat_Bonds	12
Unbranched_Chain	6
Chiral_Centers	1
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.47
logP	3.0818
PSA	38.77
MR	89.551
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-122.31522
PM7_Total_Energy_ev	-3674.43247
PM7_Electronic_Energy_ev	-27645.22261
PM7_Dipole_Debye	2.13075
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.699
PM7_LUMO_Energy_ev	0.128
PM7_COSMO_Area_square_ang	381.57
PM7_COSMO_Volue_cubic_ang	416.55
PM7_Electron_Affinity_ev	-0.128
PM7_Ionization_Energy_ev	8.699
PM7_Energy_Gap_ev	8.827
PM7_Global_Hardness_ev	4.4135
PM7_Global_Softness_ev	0.22657754616517503
PM7_Chemical_Potential_ev	-4.2855
PM7_Electronigativity_ev	4.2855
PM7_Back_Donation_Energy_ev	-1.103375
PM7_Electrophilicity_ev	2.080606123258185
OPENEYE_Name	2-[2-(diethylamino)ethoxy]ethyl (2~{S})-2-phenylbutanoate
SMILES	c1ccc(cc1)C(C(=O)OCCOCCN(CC)CC)CC
Canonical_SMILES	CC[C@@H](c1ccccc1)C(=O)OCCOCCN(CC)CC
InChI	1/C18H29NO3/c1-4-17(16-10-8-7-9-11-16)18(20)22-15-14-21-13-12-19(5-2)6-3/h7-11,17H,4-6,12-15H2,1-3H3
InChI_3D	1S/C18H29NO3/c1-4-17(16-10-8-7-9-11-16)18(20)22-15-14-21-13-12-19(5-2)6-3/h7-11,17H,4-6,12-15H2,1-3H3/t17-/m0/s1
AuxInfo	1/0/N:8,9,10,11,12,13,1,2,3,4,5,14,15,17,16,6,18,7,19,20,22,21/E:(2,3)(5,6)(8,9)(10,11)/rA:51cCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s8;s9;s10;;s14;;s16;s6s7s11;s12s13s14;d7;s7s16;s15s17;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,4.7604,0;-2,3.7604,0;2.5981,12.2604,0;-.866,12.2604,0;-1,3.7604,0;1.732,11.7604,0;0,11.7604,0;.866,10.2604,0;.866,9.2604,0;.866,6.2604,0;.866,7.2604,0;0,3.7604,0;.866,11.2604,0;-.866,5.2604,0;.866,5.2604,0;.866,8.2604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2,4.2604,0;-2,3.2604,0;-2.5,3.7604,0;2.8481,11.8274,0;2.3481,12.6934,0;3.0311,12.5104,0;-.616,12.6934,0;-1.116,11.8274,0;-1.299,12.5104,0;-1,3.2604,0;-1,4.2604,0;1.482,12.1934,0;1.982,11.3274,0;-.25,11.3274,0;.25,12.1934,0;1.366,10.2604,0;.366,10.2604,0;.366,9.2604,0;1.366,9.2604,0;.366,6.2604,0;1.366,6.2604,0;1.366,7.2604,0;.366,7.2604,0;.5,3.7604,0;
Duplicates	DB13731_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13731_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13731_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13731_s0_p0.sdf