CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11502_p7 (9239)

Formula C₁₈H₃₁N₂O₂

MW 307.46

InChIKey HQFWVSGBVLEQGA-FSSAIWPENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 53

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.2

logP 2.882

PSA 56.76

MR 94.3496

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 21.47126

PM7_Total_Energy_ev -3587.62911

PM7_Electronic_Energy_ev -30406.92727

PM7_Dipole_Debye 5.92654

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.165

PM7_LUMO_Energy_ev -2.985

PM7_COSMO_Area_square_ang 346.79

PM7_COSMO_Volue_cubic_ang 421.98

PM7_Electron_Affinity_ev 2.985

PM7_Ionization_Energy_ev 11.165

PM7_Energy_Gap_ev 8.18

PM7_Global_Hardness_ev 4.09

PM7_Global_Softness_ev 0.24449877750611246

PM7_Chemical_Potential_ev -7.075

PM7_Electronigativity_ev 7.075

PM7_Back_Donation_Energy_ev -1.0225

PM7_Electrophilicity_ev 6.1192695599022

OPENEYE_Name 3-(4-aminobenzoyl)oxypropyl-dibutyl-ammonium

SMILES c1cc(ccc1C(=O)OCCC[NH+](CCCC)CCCC)N

Canonical_SMILES CCCC[NH+](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/p+1/fC18H31N2O2/h20H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s20;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;4.866,-5.5,0;.866,-9.5,0;3.866,-5.5,0;.866,-8.5,0;2.866,-5.5,0;.866,-7.5,0;.866,-3.5,0;1.866,-5.5,0;.866,-6.5,0;.866,-4.5,0;.866,-2.5,0;0,3.0104,0;.866,-5.5,0;-.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;4.866,-5,0;4.866,-6,0;5.366,-5.5,0;.366,-9.5,0;1.366,-9.5,0;.866,-10,0;3.866,-6,0;3.866,-5,0;1.366,-8.5,0;.366,-8.5,0;2.866,-6,0;2.866,-5,0;.366,-7.5,0;1.366,-7.5,0;.366,-3.5,0;1.366,-3.5,0;1.866,-6,0;1.866,-5,0;.366,-6.5,0;1.366,-6.5,0;1.366,-4.5,0;.366,-4.5,0;.366,-2.5,0;1.366,-2.5,0;-.433,3.2604,0;.433,3.2604,0;.366,-5.5,0;

Duplicates DB11502_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11502_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11502_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11502_p7.sdf

Formula	C₁₈H₃₁N₂O₂
MW	307.46
InChIKey	HQFWVSGBVLEQGA-FSSAIWPENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	53
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.2
logP	2.882
PSA	56.76
MR	94.3496
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	21.47126
PM7_Total_Energy_ev	-3587.62911
PM7_Electronic_Energy_ev	-30406.92727
PM7_Dipole_Debye	5.92654
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.165
PM7_LUMO_Energy_ev	-2.985
PM7_COSMO_Area_square_ang	346.79
PM7_COSMO_Volue_cubic_ang	421.98
PM7_Electron_Affinity_ev	2.985
PM7_Ionization_Energy_ev	11.165
PM7_Energy_Gap_ev	8.18
PM7_Global_Hardness_ev	4.09
PM7_Global_Softness_ev	0.24449877750611246
PM7_Chemical_Potential_ev	-7.075
PM7_Electronigativity_ev	7.075
PM7_Back_Donation_Energy_ev	-1.0225
PM7_Electrophilicity_ev	6.1192695599022
OPENEYE_Name	3-(4-aminobenzoyl)oxypropyl-dibutyl-ammonium
SMILES	c1cc(ccc1C(=O)OCCC[NH+](CCCC)CCCC)N
Canonical_SMILES	CCCC[NH+](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/p+1/fC18H31N2O2/h20H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s20;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;4.866,-5.5,0;.866,-9.5,0;3.866,-5.5,0;.866,-8.5,0;2.866,-5.5,0;.866,-7.5,0;.866,-3.5,0;1.866,-5.5,0;.866,-6.5,0;.866,-4.5,0;.866,-2.5,0;0,3.0104,0;.866,-5.5,0;-.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;4.866,-5,0;4.866,-6,0;5.366,-5.5,0;.366,-9.5,0;1.366,-9.5,0;.866,-10,0;3.866,-6,0;3.866,-5,0;1.366,-8.5,0;.366,-8.5,0;2.866,-6,0;2.866,-5,0;.366,-7.5,0;1.366,-7.5,0;.366,-3.5,0;1.366,-3.5,0;1.866,-6,0;1.866,-5,0;.366,-6.5,0;1.366,-6.5,0;1.366,-4.5,0;.366,-4.5,0;.366,-2.5,0;1.366,-2.5,0;-.433,3.2604,0;.433,3.2604,0;.366,-5.5,0;
Duplicates	DB11502_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11502_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11502_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11502_p7.sdf