CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08321_p7 (7907)

Formula C₁₅H₃₀NO₄

MW 288.41

InChIKey UPZUHYMBTUUPML-LWCSGPFHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 50

Rotat_Bonds 13

Unbranched_Chain 9

Chiral_Centers 4

ONatoms 5

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.86

logP -0.7061

PSA 97.53

MR 80.3376

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.89101

PM7_Total_Energy_ev -3608.90881

PM7_Electronic_Energy_ev -26471.84938

PM7_Dipole_Debye 6.19515

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.031

PM7_LUMO_Energy_ev -3.785

PM7_COSMO_Area_square_ang 349.02

PM7_COSMO_Volue_cubic_ang 382.83

PM7_Electron_Affinity_ev 3.785

PM7_Ionization_Energy_ev 13.031

PM7_Energy_Gap_ev 9.246

PM7_Global_Hardness_ev 4.623

PM7_Global_Softness_ev 0.2163097555699762

PM7_Chemical_Potential_ev -8.408

PM7_Electronigativity_ev 8.408

PM7_Back_Donation_Energy_ev -1.15575

PM7_Electrophilicity_ev 7.645951113995241

OPENEYE_Name octyl-[(1~{R},4~{R},5~{S},6~{S})-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]ammonium

SMILES C1=C(C(C(C(C1[NH2+]CCCCCCCC)O)O)O)CO

Canonical_SMILES CCCCCCCC[NH2+][C@@H]1C=C(CO)[C@H]([C@@H]([C@H]1O)O)O

InChI 1/C15H29NO4/c1-2-3-4-5-6-7-8-16-12-9-11(10-17)13(18)15(20)14(12)19/h9,12-20H,2-8,10H2,1H3/p+1/fC15H30NO4/h16H/q+1

InChI_3D 1S/C15H29NO4/c1-2-3-4-5-6-7-8-16-12-9-11(10-17)13(18)15(20)14(12)19/h9,12-20H,2-8,10H2,1H3/p+1/t12-,13-,14+,15+/m1/s1

AuxInfo 1/1/N:7,9,10,11,12,13,14,15,1,8,2,3,4,5,6,16,20,17,18,19/F:m/rA:50cCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;s3;s4s5;;s2;s7;s9;s10;s11;s12;s13;s14;s3s15;s4;s5;s6;s8;s1;s3;s4;s5;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;3.9293,-7.9657,0;-2.3818,-.3797,0;3.5891,-7.0253,0;3.2489,-6.085,0;2.9087,-5.1446,0;2.5685,-4.2043,0;2.2283,-3.2639,0;1.8881,-2.3236,0;1.5479,-1.3832,0;1.2077,-.4429,0;-1.852,1.3271,0;1.4725,3.1448,0;-1.1275,3.3488,0;-3.2471,-.881,0;0,-.5,0;1.36,.5838,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;3.4591,-8.1358,0;4.3995,-7.7956,0;4.0994,-8.4358,0;-2.1311,-.8123,0;-2.6324,.053,0;4.0593,-6.8552,0;3.1189,-7.1954,0;3.7191,-5.9149,0;2.7787,-6.2551,0;3.3789,-4.9745,0;2.4385,-5.3147,0;3.0387,-4.0342,0;2.0983,-4.3744,0;2.6985,-3.0938,0;1.7581,-3.434,0;2.3583,-2.1535,0;1.4179,-2.4937,0;2.0181,-1.2131,0;1.0777,-1.5533,0;.7375,-.613,0;-2.1741,1.7095,0;1.9652,3.2297,0;-.9574,3.8189,0;-3.2463,-1.381,0;1.6779,-.2728,0;

Duplicates DB08321_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08321_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08321_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08321_p7.sdf

Formula	C₁₅H₃₀NO₄
MW	288.41
InChIKey	UPZUHYMBTUUPML-LWCSGPFHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	50
Rotat_Bonds	13
Unbranched_Chain	9
Chiral_Centers	4
ONatoms	5
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.86
logP	-0.7061
PSA	97.53
MR	80.3376
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.89101
PM7_Total_Energy_ev	-3608.90881
PM7_Electronic_Energy_ev	-26471.84938
PM7_Dipole_Debye	6.19515
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.031
PM7_LUMO_Energy_ev	-3.785
PM7_COSMO_Area_square_ang	349.02
PM7_COSMO_Volue_cubic_ang	382.83
PM7_Electron_Affinity_ev	3.785
PM7_Ionization_Energy_ev	13.031
PM7_Energy_Gap_ev	9.246
PM7_Global_Hardness_ev	4.623
PM7_Global_Softness_ev	0.2163097555699762
PM7_Chemical_Potential_ev	-8.408
PM7_Electronigativity_ev	8.408
PM7_Back_Donation_Energy_ev	-1.15575
PM7_Electrophilicity_ev	7.645951113995241
OPENEYE_Name	octyl-[(1~{R},4~{R},5~{S},6~{S})-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]ammonium
SMILES	C1=C(C(C(C(C1[NH2+]CCCCCCCC)O)O)O)CO
Canonical_SMILES	CCCCCCCC[NH2+][C@@H]1C=C(CO)[C@H]([C@@H]([C@H]1O)O)O
InChI	1/C15H29NO4/c1-2-3-4-5-6-7-8-16-12-9-11(10-17)13(18)15(20)14(12)19/h9,12-20H,2-8,10H2,1H3/p+1/fC15H30NO4/h16H/q+1
InChI_3D	1S/C15H29NO4/c1-2-3-4-5-6-7-8-16-12-9-11(10-17)13(18)15(20)14(12)19/h9,12-20H,2-8,10H2,1H3/p+1/t12-,13-,14+,15+/m1/s1
AuxInfo	1/1/N:7,9,10,11,12,13,14,15,1,8,2,3,4,5,6,16,20,17,18,19/F:m/rA:50cCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;s3;s4s5;;s2;s7;s9;s10;s11;s12;s13;s14;s3s15;s4;s5;s6;s8;s1;s3;s4;s5;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;3.9293,-7.9657,0;-2.3818,-.3797,0;3.5891,-7.0253,0;3.2489,-6.085,0;2.9087,-5.1446,0;2.5685,-4.2043,0;2.2283,-3.2639,0;1.8881,-2.3236,0;1.5479,-1.3832,0;1.2077,-.4429,0;-1.852,1.3271,0;1.4725,3.1448,0;-1.1275,3.3488,0;-3.2471,-.881,0;0,-.5,0;1.36,.5838,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;3.4591,-8.1358,0;4.3995,-7.7956,0;4.0994,-8.4358,0;-2.1311,-.8123,0;-2.6324,.053,0;4.0593,-6.8552,0;3.1189,-7.1954,0;3.7191,-5.9149,0;2.7787,-6.2551,0;3.3789,-4.9745,0;2.4385,-5.3147,0;3.0387,-4.0342,0;2.0983,-4.3744,0;2.6985,-3.0938,0;1.7581,-3.434,0;2.3583,-2.1535,0;1.4179,-2.4937,0;2.0181,-1.2131,0;1.0777,-1.5533,0;.7375,-.613,0;-2.1741,1.7095,0;1.9652,3.2297,0;-.9574,3.8189,0;-3.2463,-1.381,0;1.6779,-.2728,0;
Duplicates	DB08321_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08321_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08321_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08321_p7.sdf