CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6592_p7 (2921)

Formula C₁₈H₃₀NO₄

MW 324.44

InChIKey ZHMNKOPAHVBXQW-HPLYLQBNNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 7

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.81

logP 1.4665

PSA 71.2

MR 91.6423

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -65.43894

PM7_Total_Energy_ev -3978.5228

PM7_Electronic_Energy_ev -36388.9762

PM7_Dipole_Debye 10.74703

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.174

PM7_LUMO_Energy_ev -3.333

PM7_COSMO_Area_square_ang 304.01

PM7_COSMO_Volue_cubic_ang 397.38

PM7_Electron_Affinity_ev 3.333

PM7_Ionization_Energy_ev 13.174

PM7_Energy_Gap_ev 9.841

PM7_Global_Hardness_ev 4.9205

PM7_Global_Softness_ev 0.203231378924906

PM7_Chemical_Potential_ev -8.2535

PM7_Electronigativity_ev 8.2535

PM7_Back_Donation_Energy_ev -1.230125

PM7_Electrophilicity_ev 6.92208741489686

OPENEYE_Name [(1~{S},2~{S},6~{R},10~{S},11~{R},13~{R},14~{R},15~{S})-2,14-dihydroxy-15-methyl-6-azoniatetracyclo[8.6.0.0^{1,6}.0^{2,13}]hexadecan-11-yl] acetate

SMILES C(=O)(C)OC1CC2C(C(CC34C1CCC[NH+]3CCCC42O)C)O

Canonical_SMILES CC(=O)O[C@@H]1C[C@@H]2[C@H](O)[C@H](C[C@]34[C@@H]1CCC[N@@H+]4CCC[C@]23O)C

InChI 1/C18H29NO4/c1-11-10-17-13-5-3-7-19(17)8-4-6-18(17,22)14(16(11)21)9-15(13)23-12(2)20/h11,13-16,21-22H,3-10H2,1-2H3/p+1/fC18H30NO4/h19H/q+1

InChI_3D 1S/C18H29NO4/c1-11-10-17-13-5-3-7-19(17)8-4-6-18(17,22)14(16(11)21)9-15(13)23-12(2)20/h11,13-16,21-22H,3-10H2,1-2H3/p+1/t11-,13+,14+,15+,16+,17-,18-/m0/s1

AuxInfo 1/1/N:18,17,2,3,4,5,8,9,6,7,12,1,10,11,13,14,15,16,19,20,21,22,23/F:m/rA:53cCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;;;s2;s3;s4;s6;s7;s6s10;s11s12;s7s10;s5s11s15;s1;s12;s8s9s15;d1;s14;s16;s1s13;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s17;s17;s17;s18;s18;s18;s21;s22;s19;/rC:;-2.4764,3.8596,0;-5.4764,5.5917,0;-1.9764,4.7257,0;-4.9764,6.4577,0;-2.0764,1.8508,0;-2.9764,4.7257,0;-3.4764,3.8596,0;-4.9764,4.7257,0;-2.4764,5.5917,0;-2.8424,2.4936,0;-3.8424,4.2257,0;-2.25,.866,0;-3.3424,3.3596,0;-3.4764,5.5917,0;-3.9764,6.4577,0;-.5,-.866,0;-5.3579,3.3507,0;-3.9764,4.7257,0;1,0,0;-4.2084,2.8596,0;-3.4764,7.3237,0;-.5,.866,0;-2.0065,3.6886,0;-2.5632,3.3672,0;-5.8594,5.2703,0;-5.8594,5.9131,0;-1.5933,5.0471,0;-1.5933,4.4043,0;-5.4462,6.6287,0;-4.8895,6.9501,0;-1.8264,2.2838,0;-1.6065,1.6798,0;-2.7264,4.2927,0;-2.5434,4.9757,0;-3.3895,3.3672,0;-3.9462,3.6886,0;-4.8895,4.2333,0;-5.4462,4.5547,0;-2.7264,6.0247,0;-2.4594,2.815,0;-4.0924,4.6587,0;-2.1632,.3736,0;-2.9094,3.6096,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-5.6079,3.7837,0;-5.1079,2.9177,0;-5.791,3.1007,0;-4.2084,2.3596,0;-2.9764,7.3237,0;-4.2264,5.1587,0;

Duplicates ChEBI6592_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6592_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6592_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6592_p7.sdf

Formula	C₁₈H₃₀NO₄
MW	324.44
InChIKey	ZHMNKOPAHVBXQW-HPLYLQBNNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	7
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.81
logP	1.4665
PSA	71.2
MR	91.6423
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-65.43894
PM7_Total_Energy_ev	-3978.5228
PM7_Electronic_Energy_ev	-36388.9762
PM7_Dipole_Debye	10.74703
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.174
PM7_LUMO_Energy_ev	-3.333
PM7_COSMO_Area_square_ang	304.01
PM7_COSMO_Volue_cubic_ang	397.38
PM7_Electron_Affinity_ev	3.333
PM7_Ionization_Energy_ev	13.174
PM7_Energy_Gap_ev	9.841
PM7_Global_Hardness_ev	4.9205
PM7_Global_Softness_ev	0.203231378924906
PM7_Chemical_Potential_ev	-8.2535
PM7_Electronigativity_ev	8.2535
PM7_Back_Donation_Energy_ev	-1.230125
PM7_Electrophilicity_ev	6.92208741489686
OPENEYE_Name	[(1~{S},2~{S},6~{R},10~{S},11~{R},13~{R},14~{R},15~{S})-2,14-dihydroxy-15-methyl-6-azoniatetracyclo[8.6.0.0^{1,6}.0^{2,13}]hexadecan-11-yl] acetate
SMILES	C(=O)(C)OC1CC2C(C(CC34C1CCC[NH+]3CCCC42O)C)O
Canonical_SMILES	CC(=O)O[C@@H]1C[C@@H]2[C@H](O)[C@H](C[C@]34[C@@H]1CCC[N@@H+]4CCC[C@]23O)C
InChI	1/C18H29NO4/c1-11-10-17-13-5-3-7-19(17)8-4-6-18(17,22)14(16(11)21)9-15(13)23-12(2)20/h11,13-16,21-22H,3-10H2,1-2H3/p+1/fC18H30NO4/h19H/q+1
InChI_3D	1S/C18H29NO4/c1-11-10-17-13-5-3-7-19(17)8-4-6-18(17,22)14(16(11)21)9-15(13)23-12(2)20/h11,13-16,21-22H,3-10H2,1-2H3/p+1/t11-,13+,14+,15+,16+,17-,18-/m0/s1
AuxInfo	1/1/N:18,17,2,3,4,5,8,9,6,7,12,1,10,11,13,14,15,16,19,20,21,22,23/F:m/rA:53cCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;;;s2;s3;s4;s6;s7;s6s10;s11s12;s7s10;s5s11s15;s1;s12;s8s9s15;d1;s14;s16;s1s13;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s17;s17;s17;s18;s18;s18;s21;s22;s19;/rC:;-2.4764,3.8596,0;-5.4764,5.5917,0;-1.9764,4.7257,0;-4.9764,6.4577,0;-2.0764,1.8508,0;-2.9764,4.7257,0;-3.4764,3.8596,0;-4.9764,4.7257,0;-2.4764,5.5917,0;-2.8424,2.4936,0;-3.8424,4.2257,0;-2.25,.866,0;-3.3424,3.3596,0;-3.4764,5.5917,0;-3.9764,6.4577,0;-.5,-.866,0;-5.3579,3.3507,0;-3.9764,4.7257,0;1,0,0;-4.2084,2.8596,0;-3.4764,7.3237,0;-.5,.866,0;-2.0065,3.6886,0;-2.5632,3.3672,0;-5.8594,5.2703,0;-5.8594,5.9131,0;-1.5933,5.0471,0;-1.5933,4.4043,0;-5.4462,6.6287,0;-4.8895,6.9501,0;-1.8264,2.2838,0;-1.6065,1.6798,0;-2.7264,4.2927,0;-2.5434,4.9757,0;-3.3895,3.3672,0;-3.9462,3.6886,0;-4.8895,4.2333,0;-5.4462,4.5547,0;-2.7264,6.0247,0;-2.4594,2.815,0;-4.0924,4.6587,0;-2.1632,.3736,0;-2.9094,3.6096,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-5.6079,3.7837,0;-5.1079,2.9177,0;-5.791,3.1007,0;-4.2084,2.3596,0;-2.9764,7.3237,0;-4.2264,5.1587,0;
Duplicates	ChEBI6592_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6592_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6592_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6592_p7.sdf