CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13436_p0 (11183)

Formula C₁₈H₂₇NO₃

MW 305.42

InChIKey FVYYUBRKVVOOAV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 50

Rotat_Bonds 9

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.77

logP 1.9461

PSA 49.77

MR 91.3118

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -102.98562

PM7_Total_Energy_ev -3646.86993

PM7_Electronic_Energy_ev -28076.85492

PM7_Dipole_Debye 0.67731

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.75

PM7_LUMO_Energy_ev 0.041

PM7_COSMO_Area_square_ang 349.3

PM7_COSMO_Volue_cubic_ang 397

PM7_Electron_Affinity_ev -0.041

PM7_Ionization_Energy_ev 8.75

PM7_Energy_Gap_ev 8.791

PM7_Global_Hardness_ev 4.3955

PM7_Global_Softness_ev 0.22750540325332727

PM7_Chemical_Potential_ev -4.3545

PM7_Electronigativity_ev 4.3545

PM7_Back_Donation_Energy_ev -1.098875

PM7_Electrophilicity_ev 2.1569412182914345

OPENEYE_Name 1-[1-[2-(2-hydroxyethoxy)ethyl]-4-phenyl-4-piperidyl]propan-1-one

SMILES c1ccc(cc1)C2(CCN(CC2)CCOCCO)C(=O)CC

Canonical_SMILES OCCOCCN1CCC(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

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

AuxInfo 1/0/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)/rA:49nCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;0,3.0104,0;0,4.0104,0;0,7.0104,0;0,6.0104,0;0,2.0104,0;-.7807,-2.281,0;0,8.0104,0;0,5.0104,0;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;.5,3.0104,0;-.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;-.5,7.0104,0;.5,7.0104,0;.5,6.0104,0;-.5,6.0104,0;-.433,8.2604,0;

Duplicates DB13436_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13436_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13436_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13436_p0.sdf

Formula	C₁₈H₂₇NO₃
MW	305.42
InChIKey	FVYYUBRKVVOOAV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	50
Rotat_Bonds	9
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.77
logP	1.9461
PSA	49.77
MR	91.3118
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-102.98562
PM7_Total_Energy_ev	-3646.86993
PM7_Electronic_Energy_ev	-28076.85492
PM7_Dipole_Debye	0.67731
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.75
PM7_LUMO_Energy_ev	0.041
PM7_COSMO_Area_square_ang	349.3
PM7_COSMO_Volue_cubic_ang	397
PM7_Electron_Affinity_ev	-0.041
PM7_Ionization_Energy_ev	8.75
PM7_Energy_Gap_ev	8.791
PM7_Global_Hardness_ev	4.3955
PM7_Global_Softness_ev	0.22750540325332727
PM7_Chemical_Potential_ev	-4.3545
PM7_Electronigativity_ev	4.3545
PM7_Back_Donation_Energy_ev	-1.098875
PM7_Electrophilicity_ev	2.1569412182914345
OPENEYE_Name	1-[1-[2-(2-hydroxyethoxy)ethyl]-4-phenyl-4-piperidyl]propan-1-one
SMILES	c1ccc(cc1)C2(CCN(CC2)CCOCCO)C(=O)CC
Canonical_SMILES	OCCOCCN1CCC(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
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
AuxInfo	1/0/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)/rA:49nCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;0,3.0104,0;0,4.0104,0;0,7.0104,0;0,6.0104,0;0,2.0104,0;-.7807,-2.281,0;0,8.0104,0;0,5.0104,0;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;.5,3.0104,0;-.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;-.5,7.0104,0;.5,7.0104,0;.5,6.0104,0;-.5,6.0104,0;-.433,8.2604,0;
Duplicates	DB13436_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13436_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13436_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13436_p0.sdf