CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11502_p0 (9238)

Formula C₁₈H₃₀N₂O₂

MW 306.45

InChIKey HQFWVSGBVLEQGA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 52

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.2

logP 4.2991

PSA 55.56

MR 93.0919

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.66733

PM7_Total_Energy_ev -3579.52977

PM7_Electronic_Energy_ev -29556.96415

PM7_Dipole_Debye 4.61852

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.506

PM7_LUMO_Energy_ev -0.049

PM7_COSMO_Area_square_ang 345.7

PM7_COSMO_Volue_cubic_ang 426.51

PM7_Electron_Affinity_ev 0.049

PM7_Ionization_Energy_ev 8.506

PM7_Energy_Gap_ev 8.457

PM7_Global_Hardness_ev 4.2285

PM7_Global_Softness_ev 0.23649048125812935

PM7_Chemical_Potential_ev -4.2775

PM7_Electronigativity_ev 4.2775

PM7_Back_Donation_Energy_ev -1.057125

PM7_Electrophilicity_ev 2.1635339068227504

OPENEYE_Name 3-(dibutylamino)propyl 4-aminobenzoate

SMILES c1cc(ccc1C(=O)OCCCN(CCCC)CCCC)N

Canonical_SMILES CCCCN(CCCC)CCCOC(=O)c1ccc(cc1)N

InChI 1/C18H30N2O2/c1-3-5-12-20(13-6-4-2)14-7-15-22-18(21)16-8-10-17(19)11-9-16/h8-11H,3-7,12-15,19H2,1-2H3

InChI_3D 1S/C18H30N2O2/c1-3-5-12-20(13-6-4-2)14-7-15-22-18(21)16-8-10-17(19)11-9-16/h8-11H,3-7,12-15,19H2,1-2H3

AuxInfo 1/0/N:8,9,10,11,12,13,14,1,2,3,4,15,16,17,18,5,6,7,19,20,21,22/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)/rA:52nCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s8;s9;s10;s11;;s12;s13;s14;s14;s6;s15s16s17;d7;s7s18;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;7.7942,-1.5,0;4.3301,4.5,0;6.9282,-1,0;4.3301,3.5,0;6.0622,-.5,0;4.3301,2.5,0;2.5981,-.5,0;5.1962,0,0;4.3301,1.5,0;3.4641,0,0;1.7321,-1,0;0,3.0104,0;4.3301,.5,0;-.866,-1.5,0;.866,-1.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;7.5442,-1.933,0;8.0442,-1.067,0;8.2272,-1.75,0;4.8301,4.5,0;3.8301,4.5,0;4.3301,5,0;7.1782,-.567,0;6.6782,-1.433,0;3.8301,3.5,0;4.8301,3.5,0;6.3122,-.067,0;5.8122,-.933,0;3.8301,2.5,0;4.8301,2.5,0;2.3481,-.067,0;2.8481,-.933,0;5.4462,.433,0;4.9462,-.433,0;3.8301,1.5,0;4.8301,1.5,0;3.7141,-.433,0;3.2141,.433,0;1.4821,-.567,0;1.9821,-1.433,0;-.433,3.2604,0;.433,3.2604,0;

Duplicates DB11502_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11502_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11502_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11502_p0.sdf

Formula	C₁₈H₃₀N₂O₂
MW	306.45
InChIKey	HQFWVSGBVLEQGA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	52
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.2
logP	4.2991
PSA	55.56
MR	93.0919
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.66733
PM7_Total_Energy_ev	-3579.52977
PM7_Electronic_Energy_ev	-29556.96415
PM7_Dipole_Debye	4.61852
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.506
PM7_LUMO_Energy_ev	-0.049
PM7_COSMO_Area_square_ang	345.7
PM7_COSMO_Volue_cubic_ang	426.51
PM7_Electron_Affinity_ev	0.049
PM7_Ionization_Energy_ev	8.506
PM7_Energy_Gap_ev	8.457
PM7_Global_Hardness_ev	4.2285
PM7_Global_Softness_ev	0.23649048125812935
PM7_Chemical_Potential_ev	-4.2775
PM7_Electronigativity_ev	4.2775
PM7_Back_Donation_Energy_ev	-1.057125
PM7_Electrophilicity_ev	2.1635339068227504
OPENEYE_Name	3-(dibutylamino)propyl 4-aminobenzoate
SMILES	c1cc(ccc1C(=O)OCCCN(CCCC)CCCC)N
Canonical_SMILES	CCCCN(CCCC)CCCOC(=O)c1ccc(cc1)N
InChI	1/C18H30N2O2/c1-3-5-12-20(13-6-4-2)14-7-15-22-18(21)16-8-10-17(19)11-9-16/h8-11H,3-7,12-15,19H2,1-2H3
InChI_3D	1S/C18H30N2O2/c1-3-5-12-20(13-6-4-2)14-7-15-22-18(21)16-8-10-17(19)11-9-16/h8-11H,3-7,12-15,19H2,1-2H3
AuxInfo	1/0/N:8,9,10,11,12,13,14,1,2,3,4,15,16,17,18,5,6,7,19,20,21,22/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)/rA:52nCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s8;s9;s10;s11;;s12;s13;s14;s14;s6;s15s16s17;d7;s7s18;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;7.7942,-1.5,0;4.3301,4.5,0;6.9282,-1,0;4.3301,3.5,0;6.0622,-.5,0;4.3301,2.5,0;2.5981,-.5,0;5.1962,0,0;4.3301,1.5,0;3.4641,0,0;1.7321,-1,0;0,3.0104,0;4.3301,.5,0;-.866,-1.5,0;.866,-1.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;7.5442,-1.933,0;8.0442,-1.067,0;8.2272,-1.75,0;4.8301,4.5,0;3.8301,4.5,0;4.3301,5,0;7.1782,-.567,0;6.6782,-1.433,0;3.8301,3.5,0;4.8301,3.5,0;6.3122,-.067,0;5.8122,-.933,0;3.8301,2.5,0;4.8301,2.5,0;2.3481,-.067,0;2.8481,-.933,0;5.4462,.433,0;4.9462,-.433,0;3.8301,1.5,0;4.8301,1.5,0;3.7141,-.433,0;3.2141,.433,0;1.4821,-.567,0;1.9821,-1.433,0;-.433,3.2604,0;.433,3.2604,0;
Duplicates	DB11502_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11502_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11502_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11502_p0.sdf