CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08740_p7 (8364)

Formula C₁₄H₃₀NO₂

MW 244.4

InChIKey KGYZGGUJJIVOQX-LOULBIBVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 47

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 3

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.58

logP 1.3352

PSA 68.1

MR 73.5867

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.95691

PM7_Total_Energy_ev -2896.61238

PM7_Electronic_Energy_ev -22073.6236

PM7_Dipole_Debye 6.85442

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.919

PM7_LUMO_Energy_ev -3.474

PM7_COSMO_Area_square_ang 301.14

PM7_COSMO_Volue_cubic_ang 348.08

PM7_Electron_Affinity_ev 3.474

PM7_Ionization_Energy_ev 13.919

PM7_Energy_Gap_ev 10.445

PM7_Global_Hardness_ev 5.2225

PM7_Global_Softness_ev 0.19147917663954045

PM7_Chemical_Potential_ev -8.6965

PM7_Electronigativity_ev 8.6965

PM7_Back_Donation_Energy_ev -1.305625

PM7_Electrophilicity_ev 7.240700071804691

OPENEYE_Name [(1~{S},2~{R},3~{S})-1-(cyclohexylmethyl)-2,3-dihydroxy-5-methyl-hexyl]ammonium

SMILES C1CCC(CC1)CC(C(C(CC(C)C)O)O)[NH3+]

Canonical_SMILES [NH3+][C@H]([C@H]([C@H](CC(C)C)O)O)CC1CCCCC1

InChI 1/C14H29NO2/c1-10(2)8-13(16)14(17)12(15)9-11-6-4-3-5-7-11/h10-14,16-17H,3-9,15H2,1-2H3/p+1/fC14H30NO2/h15H/q+1

InChI_3D 1S/C14H29NO2/c1-10(2)8-13(16)14(17)12(15)9-11-6-4-3-5-7-11/h10-14,16-17H,3-9,15H2,1-2H3/p+1/t12-,13-,14+/m0/s1

AuxInfo 1/1/N:7,8,1,2,3,4,5,10,9,11,6,12,13,14,15,16,17/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:47cCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;;;s6;;s7s8s10;s9;s10;s12s13;s12;s13;s14;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s15;s16;s17;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-4.6305,5.9548,0;-4.5101,7.3639,0;-.6443,2.7752,0;-3.2215,5.8343,0;-3.8658,6.5991,0;-1.2886,3.54,0;-2.5772,5.0695,0;-1.9329,4.3047,0;-2.0534,2.8957,0;-3.342,4.4252,0;-1.1681,4.949,0;.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;.3221,2.3928,0;-4.3084,5.5724,0;-4.9527,6.3372,0;-5.0129,5.6326,0;-4.8924,7.0417,0;-4.1277,7.686,0;-4.8322,7.7462,0;-.2619,3.0973,0;-1.0267,2.453,0;-3.6039,5.5121,0;-2.8391,6.1564,0;-3.4834,6.9212,0;-.9062,3.8621,0;-2.1948,5.3917,0;-2.3153,3.9826,0;-2.3755,3.2781,0;-1.7312,2.5133,0;-3.8121,4.5953,0;-.6979,4.7789,0;-2.4358,2.5735,0;

Duplicates DB08740_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08740_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08740_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08740_p7.sdf

Formula	C₁₄H₃₀NO₂
MW	244.4
InChIKey	KGYZGGUJJIVOQX-LOULBIBVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	47
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	3
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.58
logP	1.3352
PSA	68.1
MR	73.5867
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.95691
PM7_Total_Energy_ev	-2896.61238
PM7_Electronic_Energy_ev	-22073.6236
PM7_Dipole_Debye	6.85442
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.919
PM7_LUMO_Energy_ev	-3.474
PM7_COSMO_Area_square_ang	301.14
PM7_COSMO_Volue_cubic_ang	348.08
PM7_Electron_Affinity_ev	3.474
PM7_Ionization_Energy_ev	13.919
PM7_Energy_Gap_ev	10.445
PM7_Global_Hardness_ev	5.2225
PM7_Global_Softness_ev	0.19147917663954045
PM7_Chemical_Potential_ev	-8.6965
PM7_Electronigativity_ev	8.6965
PM7_Back_Donation_Energy_ev	-1.305625
PM7_Electrophilicity_ev	7.240700071804691
OPENEYE_Name	[(1~{S},2~{R},3~{S})-1-(cyclohexylmethyl)-2,3-dihydroxy-5-methyl-hexyl]ammonium
SMILES	C1CCC(CC1)CC(C(C(CC(C)C)O)O)[NH3+]
Canonical_SMILES	[NH3+][C@H]([C@H]([C@H](CC(C)C)O)O)CC1CCCCC1
InChI	1/C14H29NO2/c1-10(2)8-13(16)14(17)12(15)9-11-6-4-3-5-7-11/h10-14,16-17H,3-9,15H2,1-2H3/p+1/fC14H30NO2/h15H/q+1
InChI_3D	1S/C14H29NO2/c1-10(2)8-13(16)14(17)12(15)9-11-6-4-3-5-7-11/h10-14,16-17H,3-9,15H2,1-2H3/p+1/t12-,13-,14+/m0/s1
AuxInfo	1/1/N:7,8,1,2,3,4,5,10,9,11,6,12,13,14,15,16,17/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:47cCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;;;s6;;s7s8s10;s9;s10;s12s13;s12;s13;s14;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s15;s16;s17;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-4.6305,5.9548,0;-4.5101,7.3639,0;-.6443,2.7752,0;-3.2215,5.8343,0;-3.8658,6.5991,0;-1.2886,3.54,0;-2.5772,5.0695,0;-1.9329,4.3047,0;-2.0534,2.8957,0;-3.342,4.4252,0;-1.1681,4.949,0;.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;.3221,2.3928,0;-4.3084,5.5724,0;-4.9527,6.3372,0;-5.0129,5.6326,0;-4.8924,7.0417,0;-4.1277,7.686,0;-4.8322,7.7462,0;-.2619,3.0973,0;-1.0267,2.453,0;-3.6039,5.5121,0;-2.8391,6.1564,0;-3.4834,6.9212,0;-.9062,3.8621,0;-2.1948,5.3917,0;-2.3153,3.9826,0;-2.3755,3.2781,0;-1.7312,2.5133,0;-3.8121,4.5953,0;-.6979,4.7789,0;-2.4358,2.5735,0;
Duplicates	DB08740_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08740_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08740_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08740_p7.sdf