CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186715_m2_p7 (2528589)

Formula C₁₇H₂₆NO₃

MW 292.4

InChIKey NVQFCMWUJORFPO-JCLWPRLRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.08

logP 1.5597

PSA 58.81

MR 84.1925

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.7335

PM7_Total_Energy_ev -3505.21857

PM7_Electronic_Energy_ev -29953.20493

PM7_Dipole_Debye 10.02274

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.852

PM7_LUMO_Energy_ev -3.625

PM7_COSMO_Area_square_ang 281.24

PM7_COSMO_Volue_cubic_ang 355.98

PM7_Electron_Affinity_ev 3.625

PM7_Ionization_Energy_ev 12.852

PM7_Energy_Gap_ev 9.227

PM7_Global_Hardness_ev 4.6135

PM7_Global_Softness_ev 0.21675517502980385

PM7_Chemical_Potential_ev -8.2385

PM7_Electronigativity_ev 8.2385

PM7_Back_Donation_Energy_ev -1.153375

PM7_Electrophilicity_ev 7.355899235938008

OPENEYE_Name (1~{S},4~{S},5~{S},6~{S},9~{S},13~{R})-5-hydroxy-6-methyl-13-azoniatetracyclo[11.3.1.0^{1,9}.0^{4,9}]heptadecane-2,8-dione

SMILES C1(=O)CC2C(C(CC(=O)C23C14CCC[NH+](C4)CCC3)C)O

Canonical_SMILES C[C@H]1CC(=O)[C@]23[C@@H]([C@H]1O)CC(=O)[C@]13CCC[N@H+](C1)CCC2

InChI 1/C17H25NO3/c1-11-8-14(20)17-5-3-7-18-6-2-4-16(17,10-18)13(19)9-12(17)15(11)21/h11-12,15,21H,2-10H2,1H3/p+1/fC17H26NO3/h18H/q+1

InChI_3D 1S/C17H25NO3/c1-11-8-14(20)17-5-3-7-18-6-2-4-16(17,10-18)13(19)9-12(17)15(11)21/h11-12,15,21H,2-10H2,1H3/p+1/t11-,12+,15-,16-,17+/m0/s1

AuxInfo 1/1/N:17,5,6,7,8,9,10,4,3,11,13,12,1,2,14,15,16,18,19,20,21/F:m/rA:47cCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;;s5;s6;s5;s6;;s3;s4;s12s13;s1s7s11;s2s8s12s15;s13;s9s10s11;d1;d2;s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s17;s17;s17;s21;s18;/rC:;2.2226,-1.3578,0;-.309,-.9511,0;2.3271,-2.3523,0;1.9288,2.8263,0;3.1037,-.7895,0;1.6198,3.7774,0;2.2453,-1.3024,0;2.2378,1.8753,0;3.2379,.2014,0;.6197,4.0056,0;.5,-1.5388,0;1.5181,-2.9401,0;.6045,-2.5334,0;1.3108,4.7284,0;1.309,-.9511,0;2.7769,-4.1558,0;2.5469,.9242,0;-.5878,.809,0;3.0316,-.77,0;.1812,-4.2314,0;-.559,-1.3841,0;-.7658,-.7477,0;2.8077,-2.2145,0;2.5463,-2.8017,0;2.4044,2.9808,0;1.4533,2.6718,0;3.6017,-.7447,0;3.2582,-1.2651,0;1.1443,3.6229,0;2.0953,3.9319,0;2.5908,-1.6638,0;1.9698,-1.7197,0;2.7134,2.0298,0;1.7623,1.7208,0;3.5134,.6187,0;3.706,.0257,0;1.049,3.7492,0;.4652,3.5301,0;.5,-1.0388,0;1.2385,-3.3546,0;.1057,-2.4985,0;3.1242,-3.7961,0;3.1366,-4.5031,0;2.4296,-4.5154,0;-.2995,-4.3692,0;2.9761,1.1807,0;

Duplicates CHEMBL5186715_m2_p7;CHEMBL5221977_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186715_m2_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186715_m2_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186715_m2_p7.sdf

Formula	C₁₇H₂₆NO₃
MW	292.4
InChIKey	NVQFCMWUJORFPO-JCLWPRLRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.08
logP	1.5597
PSA	58.81
MR	84.1925
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.7335
PM7_Total_Energy_ev	-3505.21857
PM7_Electronic_Energy_ev	-29953.20493
PM7_Dipole_Debye	10.02274
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.852
PM7_LUMO_Energy_ev	-3.625
PM7_COSMO_Area_square_ang	281.24
PM7_COSMO_Volue_cubic_ang	355.98
PM7_Electron_Affinity_ev	3.625
PM7_Ionization_Energy_ev	12.852
PM7_Energy_Gap_ev	9.227
PM7_Global_Hardness_ev	4.6135
PM7_Global_Softness_ev	0.21675517502980385
PM7_Chemical_Potential_ev	-8.2385
PM7_Electronigativity_ev	8.2385
PM7_Back_Donation_Energy_ev	-1.153375
PM7_Electrophilicity_ev	7.355899235938008
OPENEYE_Name	(1~{S},4~{S},5~{S},6~{S},9~{S},13~{R})-5-hydroxy-6-methyl-13-azoniatetracyclo[11.3.1.0^{1,9}.0^{4,9}]heptadecane-2,8-dione
SMILES	C1(=O)CC2C(C(CC(=O)C23C14CCC[NH+](C4)CCC3)C)O
Canonical_SMILES	C[C@H]1CC(=O)[C@]23[C@@H]([C@H]1O)CC(=O)[C@]13CCC[N@H+](C1)CCC2
InChI	1/C17H25NO3/c1-11-8-14(20)17-5-3-7-18-6-2-4-16(17,10-18)13(19)9-12(17)15(11)21/h11-12,15,21H,2-10H2,1H3/p+1/fC17H26NO3/h18H/q+1
InChI_3D	1S/C17H25NO3/c1-11-8-14(20)17-5-3-7-18-6-2-4-16(17,10-18)13(19)9-12(17)15(11)21/h11-12,15,21H,2-10H2,1H3/p+1/t11-,12+,15-,16-,17+/m0/s1
AuxInfo	1/1/N:17,5,6,7,8,9,10,4,3,11,13,12,1,2,14,15,16,18,19,20,21/F:m/rA:47cCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;;s5;s6;s5;s6;;s3;s4;s12s13;s1s7s11;s2s8s12s15;s13;s9s10s11;d1;d2;s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s17;s17;s17;s21;s18;/rC:;2.2226,-1.3578,0;-.309,-.9511,0;2.3271,-2.3523,0;1.9288,2.8263,0;3.1037,-.7895,0;1.6198,3.7774,0;2.2453,-1.3024,0;2.2378,1.8753,0;3.2379,.2014,0;.6197,4.0056,0;.5,-1.5388,0;1.5181,-2.9401,0;.6045,-2.5334,0;1.3108,4.7284,0;1.309,-.9511,0;2.7769,-4.1558,0;2.5469,.9242,0;-.5878,.809,0;3.0316,-.77,0;.1812,-4.2314,0;-.559,-1.3841,0;-.7658,-.7477,0;2.8077,-2.2145,0;2.5463,-2.8017,0;2.4044,2.9808,0;1.4533,2.6718,0;3.6017,-.7447,0;3.2582,-1.2651,0;1.1443,3.6229,0;2.0953,3.9319,0;2.5908,-1.6638,0;1.9698,-1.7197,0;2.7134,2.0298,0;1.7623,1.7208,0;3.5134,.6187,0;3.706,.0257,0;1.049,3.7492,0;.4652,3.5301,0;.5,-1.0388,0;1.2385,-3.3546,0;.1057,-2.4985,0;3.1242,-3.7961,0;3.1366,-4.5031,0;2.4296,-4.5154,0;-.2995,-4.3692,0;2.9761,1.1807,0;
Duplicates	CHEMBL5186715_m2_p7;CHEMBL5221977_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186715_m2_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186715_m2_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186715_m2_p7.sdf