CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13445_s0_p0 (11192)

Formula C₁₈H₂₅NO

MW 271.4

InChIKey RVXGRCNWGOHSDE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.47

logP 3.2735

PSA 20.31

MR 87.11

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.43627

PM7_Total_Energy_ev -3030.26894

PM7_Electronic_Energy_ev -24197.6549

PM7_Dipole_Debye 3.77552

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.477

PM7_LUMO_Energy_ev 0.082

PM7_COSMO_Area_square_ang 306.59

PM7_COSMO_Volue_cubic_ang 361

PM7_Electron_Affinity_ev -0.082

PM7_Ionization_Energy_ev 8.477

PM7_Energy_Gap_ev 8.559

PM7_Global_Hardness_ev 4.2795

PM7_Global_Softness_ev 0.23367215796237878

PM7_Chemical_Potential_ev -4.1975

PM7_Electronigativity_ev 4.1975

PM7_Back_Donation_Energy_ev -1.069875

PM7_Electrophilicity_ev 2.0585356057950697

OPENEYE_Name (1~{S})-1-methyl-1-[2-(1-piperidyl)ethyl]tetralin-2-one

SMILES c1ccc2c(c1)CCC(=O)C2(C)CCN3CCCCC3

Canonical_SMILES O=C1CCc2c([C@]1(C)CCN1CCCCC1)cccc2

InChI 1/C18H25NO/c1-18(11-14-19-12-5-2-6-13-19)16-8-4-3-7-15(16)9-10-17(18)20/h3-4,7-8H,2,5-6,9-14H2,1H3

InChI_3D 1S/C18H25NO/c1-18(11-14-19-12-5-2-6-13-19)16-8-4-3-7-15(16)9-10-17(18)20/h3-4,7-8H,2,5-6,9-14H2,1H3/t18-/m0/s1

AuxInfo 1/0/N:16,10,1,2,11,12,3,4,8,9,17,13,14,18,5,6,7,15,19,20/E:(5,6)(12,13)/rA:45cCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5;s7s8;;s10;s10;s11;s12;s6s7;s15;s15;s17;s13s14s18;d7;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;s17;s18;s18;/rC:2.9619,4.4903,0;2.3158,3.7197,0;2.6232,5.4371,0;1.3309,3.8959,0;1.6319,5.6056,0;.9847,4.8358,0;-.3455,5.954,0;1.2943,6.5499,0;.3017,6.7238,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,5.0104,0;-1.7231,4.7049,0;0,4.0104,0;0,3.0104,0;0,2.0104,0;-1.3303,6.1272,0;3.4541,4.4023,0;2.4863,3.2497,0;2.9444,5.8202,0;1.0097,3.5127,0;1.787,6.635,0;1.2949,7.0499,0;.4725,7.1937,0;-.1312,6.9739,0;.321,-.3833,0;-.321,-.3833,0;-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;-1.8104,5.1972,0;-1.6358,4.2126,0;-2.2155,4.6176,0;.5,4.0104,0;-.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;

Duplicates DB13445_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13445_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13445_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13445_s0_p0.sdf

Formula	C₁₈H₂₅NO
MW	271.4
InChIKey	RVXGRCNWGOHSDE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.47
logP	3.2735
PSA	20.31
MR	87.11
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.43627
PM7_Total_Energy_ev	-3030.26894
PM7_Electronic_Energy_ev	-24197.6549
PM7_Dipole_Debye	3.77552
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.477
PM7_LUMO_Energy_ev	0.082
PM7_COSMO_Area_square_ang	306.59
PM7_COSMO_Volue_cubic_ang	361
PM7_Electron_Affinity_ev	-0.082
PM7_Ionization_Energy_ev	8.477
PM7_Energy_Gap_ev	8.559
PM7_Global_Hardness_ev	4.2795
PM7_Global_Softness_ev	0.23367215796237878
PM7_Chemical_Potential_ev	-4.1975
PM7_Electronigativity_ev	4.1975
PM7_Back_Donation_Energy_ev	-1.069875
PM7_Electrophilicity_ev	2.0585356057950697
OPENEYE_Name	(1~{S})-1-methyl-1-[2-(1-piperidyl)ethyl]tetralin-2-one
SMILES	c1ccc2c(c1)CCC(=O)C2(C)CCN3CCCCC3
Canonical_SMILES	O=C1CCc2c([C@]1(C)CCN1CCCCC1)cccc2
InChI	1/C18H25NO/c1-18(11-14-19-12-5-2-6-13-19)16-8-4-3-7-15(16)9-10-17(18)20/h3-4,7-8H,2,5-6,9-14H2,1H3
InChI_3D	1S/C18H25NO/c1-18(11-14-19-12-5-2-6-13-19)16-8-4-3-7-15(16)9-10-17(18)20/h3-4,7-8H,2,5-6,9-14H2,1H3/t18-/m0/s1
AuxInfo	1/0/N:16,10,1,2,11,12,3,4,8,9,17,13,14,18,5,6,7,15,19,20/E:(5,6)(12,13)/rA:45cCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5;s7s8;;s10;s10;s11;s12;s6s7;s15;s15;s17;s13s14s18;d7;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;s17;s18;s18;/rC:2.9619,4.4903,0;2.3158,3.7197,0;2.6232,5.4371,0;1.3309,3.8959,0;1.6319,5.6056,0;.9847,4.8358,0;-.3455,5.954,0;1.2943,6.5499,0;.3017,6.7238,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,5.0104,0;-1.7231,4.7049,0;0,4.0104,0;0,3.0104,0;0,2.0104,0;-1.3303,6.1272,0;3.4541,4.4023,0;2.4863,3.2497,0;2.9444,5.8202,0;1.0097,3.5127,0;1.787,6.635,0;1.2949,7.0499,0;.4725,7.1937,0;-.1312,6.9739,0;.321,-.3833,0;-.321,-.3833,0;-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;-1.8104,5.1972,0;-1.6358,4.2126,0;-2.2155,4.6176,0;.5,4.0104,0;-.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;
Duplicates	DB13445_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13445_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13445_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13445_s0_p0.sdf