CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178698_p7 (94806)

Formula C₁₉H₄₀NO₃

MW 330.53

InChIKey VVMSPNITCDMCDP-KUHHXPICNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 63

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 63

Rotat_Bonds 17

Unbranched_Chain 10

Chiral_Centers 5

ONatoms 4

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.96

logP 3.531

PSA 77.3

MR 102.498

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -27.16868

PM7_Total_Energy_ev -3940.04241

PM7_Electronic_Energy_ev -29808.23089

PM7_Dipole_Debye 35.50207

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.396

PM7_LUMO_Energy_ev -4.13

PM7_COSMO_Area_square_ang 435.1

PM7_COSMO_Volue_cubic_ang 469.28

PM7_Electron_Affinity_ev 4.13

PM7_Ionization_Energy_ev 11.396

PM7_Energy_Gap_ev 7.266

PM7_Global_Hardness_ev 3.633

PM7_Global_Softness_ev 0.2752546105147261

PM7_Chemical_Potential_ev -7.763

PM7_Electronigativity_ev 7.763

PM7_Back_Donation_Energy_ev -0.90825

PM7_Electrophilicity_ev 8.293995183044316

OPENEYE_Name (2~{S},3~{R},4~{S})-2-(hydroxymethyl)-4-[(11~{R},12~{R})-11-hydroxy-12-methyl-tetradecyl]azetidin-1-ium-3-ol

SMILES C1(C([NH2+]C1CO)CCCCCCCCCCC(C(C)CC)O)O

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

InChI 1/C19H39NO3/c1-3-15(2)18(22)13-11-9-7-5-4-6-8-10-12-16-19(23)17(14-21)20-16/h15-23H,3-14H2,1-2H3/p+1/fC19H40NO3/h20H/q+1

InChI_3D 1S/C19H39NO3/c1-3-15(2)18(22)13-11-9-7-5-4-6-8-10-12-16-19(23)17(14-21)20-16/h15-23H,3-14H2,1-2H3/p+1/t15-,16+,17+,18-,19-/m1/s1

AuxInfo 1/1/N:4,5,8,12,13,11,14,10,15,9,16,6,17,7,18,2,3,19,1,20,22,23,21/F:m/rA:63cCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s2;s3;s4;s6;s9;s10;s11;s12;s13;s14;s15;s16;s5s8;s17s18;s2s3;s1;s7;s19;s1;s2;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s20;/rC:;.0051,.9999,0;.9999,-.0051,0;-5.7907,-7.9707,0;-6.7805,-5.9656,0;-1.7449,1.0088,0;2.7499,-.014,0;-5.7856,-6.9707,0;-2.7449,1.0139,0;-3.7449,1.019,0;-4.7448,1.0241,0;-5.7448,1.0292,0;-5.7499,.0292,0;-5.755,-.9707,0;-5.7601,-1.9707,0;-5.7652,-2.9707,0;-5.7703,-3.9707,0;-5.7805,-5.9707,0;-5.7754,-4.9707,0;1.005,.9948,0;-.0051,-1,0;3.7499,-.0191,0;-4.7754,-4.9758,0;-.5,.0026,0;.0077,1.4999,0;.9973,-.5051,0;-6.2907,-7.9681,0;-5.2907,-7.9732,0;-5.7933,-8.4706,0;-6.778,-5.4656,0;-6.7831,-6.4656,0;-7.2805,-5.963,0;-1.7474,.5088,0;-1.7423,1.5088,0;2.7524,.486,0;2.7473,-.514,0;-5.2856,-6.9732,0;-6.2856,-6.9681,0;-2.7474,.5139,0;-2.7423,1.5139,0;-3.7474,.519,0;-3.7423,1.519,0;-4.7474,.5241,0;-4.7423,1.5241,0;-5.7423,1.5292,0;-6.2448,1.0318,0;-5.2499,.0267,0;-6.2499,.0318,0;-5.255,-.9733,0;-6.255,-.9682,0;-5.2601,-1.9733,0;-6.2601,-1.9682,0;-5.2652,-2.9733,0;-6.2652,-2.9682,0;-5.2703,-3.9733,0;-6.2703,-3.9682,0;-5.2805,-5.9732,0;-6.2754,-4.9681,0;1.0076,1.4948,0;-.4394,-1.2478,0;4.0021,.4126,0;-4.5232,-4.5441,0;1.505,.9922,0;

Duplicates ChEBI178698_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178698_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178698_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178698_p7.sdf

Formula	C₁₉H₄₀NO₃
MW	330.53
InChIKey	VVMSPNITCDMCDP-KUHHXPICNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	63
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	63
Rotat_Bonds	17
Unbranched_Chain	10
Chiral_Centers	5
ONatoms	4
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.96
logP	3.531
PSA	77.3
MR	102.498
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-27.16868
PM7_Total_Energy_ev	-3940.04241
PM7_Electronic_Energy_ev	-29808.23089
PM7_Dipole_Debye	35.50207
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.396
PM7_LUMO_Energy_ev	-4.13
PM7_COSMO_Area_square_ang	435.1
PM7_COSMO_Volue_cubic_ang	469.28
PM7_Electron_Affinity_ev	4.13
PM7_Ionization_Energy_ev	11.396
PM7_Energy_Gap_ev	7.266
PM7_Global_Hardness_ev	3.633
PM7_Global_Softness_ev	0.2752546105147261
PM7_Chemical_Potential_ev	-7.763
PM7_Electronigativity_ev	7.763
PM7_Back_Donation_Energy_ev	-0.90825
PM7_Electrophilicity_ev	8.293995183044316
OPENEYE_Name	(2~{S},3~{R},4~{S})-2-(hydroxymethyl)-4-[(11~{R},12~{R})-11-hydroxy-12-methyl-tetradecyl]azetidin-1-ium-3-ol
SMILES	C1(C([NH2+]C1CO)CCCCCCCCCCC(C(C)CC)O)O
Canonical_SMILES	CC[C@H]([C@@H](CCCCCCCCCC[C@@H]1[NH2+][C@H]([C@@H]1O)CO)O)C
InChI	1/C19H39NO3/c1-3-15(2)18(22)13-11-9-7-5-4-6-8-10-12-16-19(23)17(14-21)20-16/h15-23H,3-14H2,1-2H3/p+1/fC19H40NO3/h20H/q+1
InChI_3D	1S/C19H39NO3/c1-3-15(2)18(22)13-11-9-7-5-4-6-8-10-12-16-19(23)17(14-21)20-16/h15-23H,3-14H2,1-2H3/p+1/t15-,16+,17+,18-,19-/m1/s1
AuxInfo	1/1/N:4,5,8,12,13,11,14,10,15,9,16,6,17,7,18,2,3,19,1,20,22,23,21/F:m/rA:63cCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s2;s3;s4;s6;s9;s10;s11;s12;s13;s14;s15;s16;s5s8;s17s18;s2s3;s1;s7;s19;s1;s2;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s20;/rC:;.0051,.9999,0;.9999,-.0051,0;-5.7907,-7.9707,0;-6.7805,-5.9656,0;-1.7449,1.0088,0;2.7499,-.014,0;-5.7856,-6.9707,0;-2.7449,1.0139,0;-3.7449,1.019,0;-4.7448,1.0241,0;-5.7448,1.0292,0;-5.7499,.0292,0;-5.755,-.9707,0;-5.7601,-1.9707,0;-5.7652,-2.9707,0;-5.7703,-3.9707,0;-5.7805,-5.9707,0;-5.7754,-4.9707,0;1.005,.9948,0;-.0051,-1,0;3.7499,-.0191,0;-4.7754,-4.9758,0;-.5,.0026,0;.0077,1.4999,0;.9973,-.5051,0;-6.2907,-7.9681,0;-5.2907,-7.9732,0;-5.7933,-8.4706,0;-6.778,-5.4656,0;-6.7831,-6.4656,0;-7.2805,-5.963,0;-1.7474,.5088,0;-1.7423,1.5088,0;2.7524,.486,0;2.7473,-.514,0;-5.2856,-6.9732,0;-6.2856,-6.9681,0;-2.7474,.5139,0;-2.7423,1.5139,0;-3.7474,.519,0;-3.7423,1.519,0;-4.7474,.5241,0;-4.7423,1.5241,0;-5.7423,1.5292,0;-6.2448,1.0318,0;-5.2499,.0267,0;-6.2499,.0318,0;-5.255,-.9733,0;-6.255,-.9682,0;-5.2601,-1.9733,0;-6.2601,-1.9682,0;-5.2652,-2.9733,0;-6.2652,-2.9682,0;-5.2703,-3.9733,0;-6.2703,-3.9682,0;-5.2805,-5.9732,0;-6.2754,-4.9681,0;1.0076,1.4948,0;-.4394,-1.2478,0;4.0021,.4126,0;-4.5232,-4.5441,0;1.505,.9922,0;
Duplicates	ChEBI178698_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178698_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178698_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178698_p7.sdf