CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3456_p7 (1276)

Formula C₁₈H₃₆NO₂

MW 298.49

InChIKey QPRMGHKASRLPJP-PZALSCPXNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 57

Rotat_Bonds 12

Unbranched_Chain 10

Chiral_Centers 3

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.5

logP 4.5208

PSA 53.91

MR 95.5672

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -25.88045

PM7_Total_Energy_ev -3469.87501

PM7_Electronic_Energy_ev -30318.14031

PM7_Dipole_Debye 7.08413

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.912

PM7_LUMO_Energy_ev -2.722

PM7_COSMO_Area_square_ang 344.13

PM7_COSMO_Volue_cubic_ang 434.32

PM7_Electron_Affinity_ev 2.722

PM7_Ionization_Energy_ev 12.912

PM7_Energy_Gap_ev 10.19

PM7_Global_Hardness_ev 5.095

PM7_Global_Softness_ev 0.19627085377821393

PM7_Chemical_Potential_ev -7.817

PM7_Electronigativity_ev 7.817

PM7_Back_Donation_Energy_ev -1.27375

PM7_Electrophilicity_ev 5.99661324828263

OPENEYE_Name 12-[(2~{S},5~{R},6~{R})-5-hydroxy-6-methyl-piperidin-1-ium-2-yl]dodecan-2-one

SMILES C(=O)(C)CCCCCCCCCCC1CCC(C([NH2+]1)C)O

Canonical_SMILES CC(=O)CCCCCCCCCC[C@H]1CC[C@H]([C@H]([NH2+]1)C)O

InChI 1/C18H35NO2/c1-15(20)11-9-7-5-3-4-6-8-10-12-17-13-14-18(21)16(2)19-17/h16-19,21H,3-14H2,1-2H3/p+1/fC18H36NO2/h19H/q+1

InChI_3D 1S/C18H35NO2/c1-15(20)11-9-7-5-3-4-6-8-10-12-17-13-14-18(21)16(2)19-17/h16-19,21H,3-14H2,1-2H3/p+1/t16-,17+,18-/m1/s1

AuxInfo 1/1/N:7,8,17,18,15,16,13,14,11,12,9,10,3,2,1,6,5,4,19,20,21/F:m/rA:57cCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1;s6;s1;s5;s9;s10;s11;s12;s13;s14;s15;s16s17;s5s6;d1;s4;s2;s2;s3;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s21;s19;/rC:-12.435,-.5604,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-12.7751,-1.5008,0;1.4725,3.1448,0;-11.4505,-.3848,0;-2.5903,1.1954,0;-10.466,-.2093,0;-3.5748,1.0198,0;-9.4816,-.0337,0;-4.5592,.8443,0;-8.4971,.1419,0;-5.5437,.6687,0;-7.5126,.3175,0;-6.5282,.4931,0;0,2.0104,0;-13.0792,.2044,0;2.5912,.7997,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-13.2453,-1.3307,0;-12.3049,-1.6709,0;-12.9452,-1.971,0;1.9417,2.9719,0;1.0033,3.3177,0;1.6454,3.614,0;-11.5383,.1074,0;-11.3627,-.8771,0;-2.5025,.7032,0;-2.6781,1.6877,0;-10.5538,.283,0;-10.3782,-.7015,0;-3.487,.5276,0;-3.6626,1.5121,0;-9.5694,.4586,0;-9.3938,-.5259,0;-4.4714,.352,0;-4.647,1.3365,0;-8.5849,.6342,0;-8.4093,-.3503,0;-5.4559,.1764,0;-5.6315,1.1609,0;-7.6004,.8097,0;-7.4248,-.1747,0;-6.4404,.0009,0;-6.616,.9853,0;-.3221,2.3928,0;2.9122,.4164,0;.3221,2.3928,0;

Duplicates ChEBI3456_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3456_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3456_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3456_p7.sdf

Formula	C₁₈H₃₆NO₂
MW	298.49
InChIKey	QPRMGHKASRLPJP-PZALSCPXNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	57
Rotat_Bonds	12
Unbranched_Chain	10
Chiral_Centers	3
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.5
logP	4.5208
PSA	53.91
MR	95.5672
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-25.88045
PM7_Total_Energy_ev	-3469.87501
PM7_Electronic_Energy_ev	-30318.14031
PM7_Dipole_Debye	7.08413
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.912
PM7_LUMO_Energy_ev	-2.722
PM7_COSMO_Area_square_ang	344.13
PM7_COSMO_Volue_cubic_ang	434.32
PM7_Electron_Affinity_ev	2.722
PM7_Ionization_Energy_ev	12.912
PM7_Energy_Gap_ev	10.19
PM7_Global_Hardness_ev	5.095
PM7_Global_Softness_ev	0.19627085377821393
PM7_Chemical_Potential_ev	-7.817
PM7_Electronigativity_ev	7.817
PM7_Back_Donation_Energy_ev	-1.27375
PM7_Electrophilicity_ev	5.99661324828263
OPENEYE_Name	12-[(2~{S},5~{R},6~{R})-5-hydroxy-6-methyl-piperidin-1-ium-2-yl]dodecan-2-one
SMILES	C(=O)(C)CCCCCCCCCCC1CCC(C([NH2+]1)C)O
Canonical_SMILES	CC(=O)CCCCCCCCCC[C@H]1CC[C@H]([C@H]([NH2+]1)C)O
InChI	1/C18H35NO2/c1-15(20)11-9-7-5-3-4-6-8-10-12-17-13-14-18(21)16(2)19-17/h16-19,21H,3-14H2,1-2H3/p+1/fC18H36NO2/h19H/q+1
InChI_3D	1S/C18H35NO2/c1-15(20)11-9-7-5-3-4-6-8-10-12-17-13-14-18(21)16(2)19-17/h16-19,21H,3-14H2,1-2H3/p+1/t16-,17+,18-/m1/s1
AuxInfo	1/1/N:7,8,17,18,15,16,13,14,11,12,9,10,3,2,1,6,5,4,19,20,21/F:m/rA:57cCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1;s6;s1;s5;s9;s10;s11;s12;s13;s14;s15;s16s17;s5s6;d1;s4;s2;s2;s3;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s21;s19;/rC:-12.435,-.5604,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-12.7751,-1.5008,0;1.4725,3.1448,0;-11.4505,-.3848,0;-2.5903,1.1954,0;-10.466,-.2093,0;-3.5748,1.0198,0;-9.4816,-.0337,0;-4.5592,.8443,0;-8.4971,.1419,0;-5.5437,.6687,0;-7.5126,.3175,0;-6.5282,.4931,0;0,2.0104,0;-13.0792,.2044,0;2.5912,.7997,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-13.2453,-1.3307,0;-12.3049,-1.6709,0;-12.9452,-1.971,0;1.9417,2.9719,0;1.0033,3.3177,0;1.6454,3.614,0;-11.5383,.1074,0;-11.3627,-.8771,0;-2.5025,.7032,0;-2.6781,1.6877,0;-10.5538,.283,0;-10.3782,-.7015,0;-3.487,.5276,0;-3.6626,1.5121,0;-9.5694,.4586,0;-9.3938,-.5259,0;-4.4714,.352,0;-4.647,1.3365,0;-8.5849,.6342,0;-8.4093,-.3503,0;-5.4559,.1764,0;-5.6315,1.1609,0;-7.6004,.8097,0;-7.4248,-.1747,0;-6.4404,.0009,0;-6.616,.9853,0;-.3221,2.3928,0;2.9122,.4164,0;.3221,2.3928,0;
Duplicates	ChEBI3456_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3456_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3456_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3456_p7.sdf