CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13436_p7 (11184)

Formula C₁₈H₂₈NO₃

MW 306.42

InChIKey FVYYUBRKVVOOAV-KSKMABKANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 51

Rotat_Bonds 9

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.77

logP 2.1603

PSA 50.97

MR 92.2745

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 32.81687

PM7_Total_Energy_ev -3654.29909

PM7_Electronic_Energy_ev -28563.24397

PM7_Dipole_Debye 4.01306

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.383

PM7_LUMO_Energy_ev -3.583

PM7_COSMO_Area_square_ang 352.23

PM7_COSMO_Volue_cubic_ang 402.22

PM7_Electron_Affinity_ev 3.583

PM7_Ionization_Energy_ev 12.383

PM7_Energy_Gap_ev 8.8

PM7_Global_Hardness_ev 4.4

PM7_Global_Softness_ev 0.22727272727272727

PM7_Chemical_Potential_ev -7.983

PM7_Electronigativity_ev 7.983

PM7_Back_Donation_Energy_ev -1.1

PM7_Electrophilicity_ev 7.241851022727273

OPENEYE_Name 1-[1-[2-(2-hydroxyethoxy)ethyl]-4-phenyl-piperidin-1-ium-4-yl]propan-1-one

SMILES c1ccc(cc1)C2(CC[NH+](CC2)CCOCCO)C(=O)CC

Canonical_SMILES OCCOCC[N@@H+]1CC[C@@](CC1)(C(=O)CC)c1ccccc1

InChI 1/C18H27NO3/c1-2-17(21)18(16-6-4-3-5-7-16)8-10-19(11-9-18)12-14-22-15-13-20/h3-7,20H,2,8-15H2,1H3/p+1/fC18H28NO3/h19H/q+1

InChI_3D 1S/C18H27NO3/c1-2-17(21)18(16-6-4-3-5-7-16)8-10-19(11-9-18)12-14-22-15-13-20/h3-7,20H,2,8-15H2,1H3/p+1

AuxInfo 1/1/N:13,14,1,2,3,4,5,8,9,10,11,15,17,16,18,6,7,12,19,21,20,22/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s8;s9;s6s7s8s9;;s7s13;;s15;;s17;s10s11s15;d7;s17;s16s18;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s21;s19;/rC:2.4144,-2.883,0;1.4298,-3.0585,0;2.76,-1.9446,0;.7845,-2.2879,0;2.1146,-1.1739,0;1.1236,-1.3417,0;-1.1236,-1.3417,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-3.0935,-.9963,0;-2.1086,-1.169,0;-1.1275,3.3488,0;-1.7718,4.1135,0;-3.7047,6.4079,0;-3.0604,5.6431,0;0,2.0104,0;-.7807,-2.281,0;-4.349,7.1727,0;-2.4161,4.8783,0;2.7354,-3.2663,0;1.2591,-3.5285,0;3.2526,-1.8589,0;.2922,-2.3757,0;2.2875,-.7048,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-3.1799,-1.4888,0;-3.0072,-.5038,0;-3.586,-.9099,0;-2.1949,-1.6615,0;-2.0222,-.6765,0;-.7451,3.6709,0;-1.5099,3.0266,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-4.0871,6.0857,0;-3.3223,6.73,0;-2.678,5.9652,0;-3.4428,5.321,0;-4.8412,7.0849,0;.3221,2.3928,0;

Duplicates DB13436_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13436_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13436_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13436_p7.sdf

Formula	C₁₈H₂₈NO₃
MW	306.42
InChIKey	FVYYUBRKVVOOAV-KSKMABKANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	51
Rotat_Bonds	9
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.77
logP	2.1603
PSA	50.97
MR	92.2745
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	32.81687
PM7_Total_Energy_ev	-3654.29909
PM7_Electronic_Energy_ev	-28563.24397
PM7_Dipole_Debye	4.01306
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.383
PM7_LUMO_Energy_ev	-3.583
PM7_COSMO_Area_square_ang	352.23
PM7_COSMO_Volue_cubic_ang	402.22
PM7_Electron_Affinity_ev	3.583
PM7_Ionization_Energy_ev	12.383
PM7_Energy_Gap_ev	8.8
PM7_Global_Hardness_ev	4.4
PM7_Global_Softness_ev	0.22727272727272727
PM7_Chemical_Potential_ev	-7.983
PM7_Electronigativity_ev	7.983
PM7_Back_Donation_Energy_ev	-1.1
PM7_Electrophilicity_ev	7.241851022727273
OPENEYE_Name	1-[1-[2-(2-hydroxyethoxy)ethyl]-4-phenyl-piperidin-1-ium-4-yl]propan-1-one
SMILES	c1ccc(cc1)C2(CC[NH+](CC2)CCOCCO)C(=O)CC
Canonical_SMILES	OCCOCC[N@@H+]1CC[C@@](CC1)(C(=O)CC)c1ccccc1
InChI	1/C18H27NO3/c1-2-17(21)18(16-6-4-3-5-7-16)8-10-19(11-9-18)12-14-22-15-13-20/h3-7,20H,2,8-15H2,1H3/p+1/fC18H28NO3/h19H/q+1
InChI_3D	1S/C18H27NO3/c1-2-17(21)18(16-6-4-3-5-7-16)8-10-19(11-9-18)12-14-22-15-13-20/h3-7,20H,2,8-15H2,1H3/p+1
AuxInfo	1/1/N:13,14,1,2,3,4,5,8,9,10,11,15,17,16,18,6,7,12,19,21,20,22/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s8;s9;s6s7s8s9;;s7s13;;s15;;s17;s10s11s15;d7;s17;s16s18;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s21;s19;/rC:2.4144,-2.883,0;1.4298,-3.0585,0;2.76,-1.9446,0;.7845,-2.2879,0;2.1146,-1.1739,0;1.1236,-1.3417,0;-1.1236,-1.3417,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-3.0935,-.9963,0;-2.1086,-1.169,0;-1.1275,3.3488,0;-1.7718,4.1135,0;-3.7047,6.4079,0;-3.0604,5.6431,0;0,2.0104,0;-.7807,-2.281,0;-4.349,7.1727,0;-2.4161,4.8783,0;2.7354,-3.2663,0;1.2591,-3.5285,0;3.2526,-1.8589,0;.2922,-2.3757,0;2.2875,-.7048,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-3.1799,-1.4888,0;-3.0072,-.5038,0;-3.586,-.9099,0;-2.1949,-1.6615,0;-2.0222,-.6765,0;-.7451,3.6709,0;-1.5099,3.0266,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-4.0871,6.0857,0;-3.3223,6.73,0;-2.678,5.9652,0;-3.4428,5.321,0;-4.8412,7.0849,0;.3221,2.3928,0;
Duplicates	DB13436_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13436_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13436_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13436_p7.sdf