CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5945_p7 (2575)

Formula C₁₆H₂₄NO₂

MW 262.37

InChIKey BWBRKWAEVBWZTL-CRFDLBEKNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 43

Number_Heavy_Atoms 19

Number_Rings 5

Number_Bonds 47

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 7

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.49

logP 1.5989

PSA 41.74

MR 77.3695

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 63.57333

PM7_Total_Energy_ev -3059.93785

PM7_Electronic_Energy_ev -25528.61812

PM7_Dipole_Debye 7.64641

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.371

PM7_LUMO_Energy_ev -3.671

PM7_COSMO_Area_square_ang 260.98

PM7_COSMO_Volue_cubic_ang 323.2

PM7_Electron_Affinity_ev 3.671

PM7_Ionization_Energy_ev 13.371

PM7_Energy_Gap_ev 9.7

PM7_Global_Hardness_ev 4.85

PM7_Global_Softness_ev 0.20618556701030927

PM7_Chemical_Potential_ev -8.521

PM7_Electronigativity_ev 8.521

PM7_Back_Donation_Energy_ev -1.2125

PM7_Electrophilicity_ev 7.485303195876289

OPENEYE_Name (1~{R},2~{R},4~{S},6~{S},8~{R},10~{R},13~{S},15~{R})-8-hydroxy-15-methyl-6-azoniapentacyclo[8.6.0.0^{1,6}.0^{2,13}.0^{4,10}]hexadecan-11-one

SMILES C1(=O)CC2CC(CC34C2CC5C13CC(C[NH+]4C5)O)C

Canonical_SMILES C[C@@H]1C[C@H]2CC(=O)[C@]34[C@@]5(C1)[C@@H]2C[C@@H]4C[N@H+]5C[C@@H](C3)O

InChI 1/C16H23NO2/c1-9-2-10-3-14(19)15-6-12(18)8-17-7-11(15)4-13(10)16(15,17)5-9/h9-13,18H,2-8H2,1H3/p+1/fC16H24NO2/h17H/q+1

InChI_3D 1S/C16H23NO2/c1-9-2-10-3-14(19)15-6-12(18)8-17-7-11(15)4-13(10)16(15,17)5-9/h9-13,18H,2-8H2,1H3/p+1/t9-,10+,11-,12-,13-,15+,16-/m1/s1

AuxInfo 1/1/N:16,4,2,3,5,6,7,8,12,9,10,13,11,1,14,15,17,19,18/F:m/rA:43cCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;;;s2s4;s3s7;s3s9;s4s5;s6s8;s1s6s10;s5s11s14;s12;s7s8s15;d1;s13;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s16;s16;s16;s19;s17;/rC:;-.6235,.7818,0;-2.901,-1.7821,0;-1.401,1.7568,0;-2.401,.7568,0;-5.1389,-1.9835,0;-2.901,-1.7821,0;-4.1462,-.4796,0;-.401,1.7568,0;-1.901,-1.7821,0;-3.21,-.831,0;-2.401,1.7568,0;-5.0047,-.9925,0;-4.4478,-2.7063,0;-2.401,-.2432,0;-2.401,2.7568,0;-3.21,-.831,0;-.4339,-.901,0;-6.7476,-1.1494,0;-.9352,.3909,0;-1.074,.9988,0;-2.8487,-2.2793,0;-3.39,-1.886,0;-1.401,1.2568,0;-1.401,2.2568,0;-1.901,.7568,0;-2.901,.7568,0;-5.4144,-2.4008,0;-5.607,-1.8078,0;-2.8487,-2.2793,0;-3.39,-1.886,0;-4.4918,-.1183,0;-3.8708,-.0624,0;-.5122,2.2442,0;-1.6071,-2.1866,0;-2.7345,-.9855,0;-2.901,1.7568,0;-5.1592,-.517,0;-2.901,2.7568,0;-1.901,2.7568,0;-2.401,3.2568,0;-7.0354,-.7406,0;-3.5714,-1.1766,0;

Duplicates ChEBI5945_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5945_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5945_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5945_p7.sdf

Formula	C₁₆H₂₄NO₂
MW	262.37
InChIKey	BWBRKWAEVBWZTL-CRFDLBEKNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	43
Number_Heavy_Atoms	19
Number_Rings	5
Number_Bonds	47
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	7
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.49
logP	1.5989
PSA	41.74
MR	77.3695
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	63.57333
PM7_Total_Energy_ev	-3059.93785
PM7_Electronic_Energy_ev	-25528.61812
PM7_Dipole_Debye	7.64641
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.371
PM7_LUMO_Energy_ev	-3.671
PM7_COSMO_Area_square_ang	260.98
PM7_COSMO_Volue_cubic_ang	323.2
PM7_Electron_Affinity_ev	3.671
PM7_Ionization_Energy_ev	13.371
PM7_Energy_Gap_ev	9.7
PM7_Global_Hardness_ev	4.85
PM7_Global_Softness_ev	0.20618556701030927
PM7_Chemical_Potential_ev	-8.521
PM7_Electronigativity_ev	8.521
PM7_Back_Donation_Energy_ev	-1.2125
PM7_Electrophilicity_ev	7.485303195876289
OPENEYE_Name	(1~{R},2~{R},4~{S},6~{S},8~{R},10~{R},13~{S},15~{R})-8-hydroxy-15-methyl-6-azoniapentacyclo[8.6.0.0^{1,6}.0^{2,13}.0^{4,10}]hexadecan-11-one
SMILES	C1(=O)CC2CC(CC34C2CC5C13CC(C[NH+]4C5)O)C
Canonical_SMILES	C[C@@H]1C[C@H]2CC(=O)[C@]34[C@@]5(C1)[C@@H]2C[C@@H]4C[N@H+]5C[C@@H](C3)O
InChI	1/C16H23NO2/c1-9-2-10-3-14(19)15-6-12(18)8-17-7-11(15)4-13(10)16(15,17)5-9/h9-13,18H,2-8H2,1H3/p+1/fC16H24NO2/h17H/q+1
InChI_3D	1S/C16H23NO2/c1-9-2-10-3-14(19)15-6-12(18)8-17-7-11(15)4-13(10)16(15,17)5-9/h9-13,18H,2-8H2,1H3/p+1/t9-,10+,11-,12-,13-,15+,16-/m1/s1
AuxInfo	1/1/N:16,4,2,3,5,6,7,8,12,9,10,13,11,1,14,15,17,19,18/F:m/rA:43cCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;;;s2s4;s3s7;s3s9;s4s5;s6s8;s1s6s10;s5s11s14;s12;s7s8s15;d1;s13;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s16;s16;s16;s19;s17;/rC:;-.6235,.7818,0;-2.901,-1.7821,0;-1.401,1.7568,0;-2.401,.7568,0;-5.1389,-1.9835,0;-2.901,-1.7821,0;-4.1462,-.4796,0;-.401,1.7568,0;-1.901,-1.7821,0;-3.21,-.831,0;-2.401,1.7568,0;-5.0047,-.9925,0;-4.4478,-2.7063,0;-2.401,-.2432,0;-2.401,2.7568,0;-3.21,-.831,0;-.4339,-.901,0;-6.7476,-1.1494,0;-.9352,.3909,0;-1.074,.9988,0;-2.8487,-2.2793,0;-3.39,-1.886,0;-1.401,1.2568,0;-1.401,2.2568,0;-1.901,.7568,0;-2.901,.7568,0;-5.4144,-2.4008,0;-5.607,-1.8078,0;-2.8487,-2.2793,0;-3.39,-1.886,0;-4.4918,-.1183,0;-3.8708,-.0624,0;-.5122,2.2442,0;-1.6071,-2.1866,0;-2.7345,-.9855,0;-2.901,1.7568,0;-5.1592,-.517,0;-2.901,2.7568,0;-1.901,2.7568,0;-2.401,3.2568,0;-7.0354,-.7406,0;-3.5714,-1.1766,0;
Duplicates	ChEBI5945_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5945_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5945_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5945_p7.sdf