CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18328_p0 (6963)

Formula C₁₅H₂₄N₂O₂

MW 264.37

InChIKey JVYKIBAJVKEZSQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 19

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.16

logP 0.7183

PSA 43.78

MR 80.7468

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.7938

PM7_Total_Energy_ev -3130.28706

PM7_Electronic_Energy_ev -24723.42403

PM7_Dipole_Debye 4.28228

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.675

PM7_LUMO_Energy_ev 1.719

PM7_COSMO_Area_square_ang 275.79

PM7_COSMO_Volue_cubic_ang 325.82

PM7_Electron_Affinity_ev -1.719

PM7_Ionization_Energy_ev 8.675

PM7_Energy_Gap_ev 10.394

PM7_Global_Hardness_ev 5.197

PM7_Global_Softness_ev 0.19241870309794112

PM7_Chemical_Potential_ev -3.478

PM7_Electronigativity_ev 3.478

PM7_Back_Donation_Energy_ev -1.29925

PM7_Electrophilicity_ev 1.1637948816624977

OPENEYE_Name (1~{R},2~{R},9~{R},10~{R},12~{S},15~{S})-12-hydroxy-7,15-diazatetracyclo[7.7.1.0^{2,7}.0^{10,15}]heptadecan-6-one

SMILES C1(=O)CCCC2N1CC3CC2CN4C3CC(CC4)O

Canonical_SMILES O[C@H]1CCN2[C@H](C1)[C@@H]1C[C@H](C2)[C@@H]2N(C1)C(=O)CCC2

InChI 1/C15H24N2O2/c18-12-4-5-16-8-10-6-11(14(16)7-12)9-17-13(10)2-1-3-15(17)19/h10-14,18H,1-9H2

InChI_3D 1S/C15H24N2O2/c18-12-4-5-16-8-10-6-11(14(16)7-12)9-17-13(10)2-1-3-15(17)19/h10-14,18H,1-9H2/t10-,11-,12+,13-,14-/m1/s1

AuxInfo 1/0/N:3,4,2,5,8,6,7,10,9,12,11,15,13,14,1,17,16,19,18/rA:43cCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;;;;s5;;;s6s9;s6s10;s4s12;s7s11;s5s7;s1s9s13;s8s10s14;d1;s15;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s19;/rC:.5179,.8914,0;;.5159,-.8934,0;1.5496,-.8954,0;6.1356,1.7696,0;3.5826,.8787,0;4.5867,2.6493,0;5.6268,.8787,0;2.0494,1.7695,0;4.0852,-.0094,0;3.0749,1.7695,0;3.0853,.0033,0;2.0598,-.0019,0;4.0856,1.7563,0;5.6156,2.655,0;1.5438,.8915,0;4.6057,.871,0;.019,1.7581,0;5.3011,4.3765,0;-.3833,-.3211,0;-.3824,.3221,0;.6021,-1.3859,0;.046,-1.0641,0;2.0199,-1.0652,0;1.4629,-1.3878,0;6.5165,2.0935,0;6.5204,1.4504,0;3.9661,1.1996,0;3.9665,.5584,0;4.1152,2.8156,0;4.6697,3.1424,0;6.0976,.7103,0;5.5432,.3857,0;1.5794,1.9402,0;2.136,2.2619,0;4.5531,-.1856,0;3.9925,-.5007,0;3.0782,2.2695,0;3.0834,-.4967,0;1.5598,-.0031,0;4.5856,1.7613,0;6.0843,2.8292,0;5.6821,4.7003,0;

Duplicates ChEBI18328_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18328_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18328_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18328_p0.sdf

Formula	C₁₅H₂₄N₂O₂
MW	264.37
InChIKey	JVYKIBAJVKEZSQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	19
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.16
logP	0.7183
PSA	43.78
MR	80.7468
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.7938
PM7_Total_Energy_ev	-3130.28706
PM7_Electronic_Energy_ev	-24723.42403
PM7_Dipole_Debye	4.28228
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.675
PM7_LUMO_Energy_ev	1.719
PM7_COSMO_Area_square_ang	275.79
PM7_COSMO_Volue_cubic_ang	325.82
PM7_Electron_Affinity_ev	-1.719
PM7_Ionization_Energy_ev	8.675
PM7_Energy_Gap_ev	10.394
PM7_Global_Hardness_ev	5.197
PM7_Global_Softness_ev	0.19241870309794112
PM7_Chemical_Potential_ev	-3.478
PM7_Electronigativity_ev	3.478
PM7_Back_Donation_Energy_ev	-1.29925
PM7_Electrophilicity_ev	1.1637948816624977
OPENEYE_Name	(1~{R},2~{R},9~{R},10~{R},12~{S},15~{S})-12-hydroxy-7,15-diazatetracyclo[7.7.1.0^{2,7}.0^{10,15}]heptadecan-6-one
SMILES	C1(=O)CCCC2N1CC3CC2CN4C3CC(CC4)O
Canonical_SMILES	O[C@H]1CCN2[C@H](C1)[C@@H]1C[C@H](C2)[C@@H]2N(C1)C(=O)CCC2
InChI	1/C15H24N2O2/c18-12-4-5-16-8-10-6-11(14(16)7-12)9-17-13(10)2-1-3-15(17)19/h10-14,18H,1-9H2
InChI_3D	1S/C15H24N2O2/c18-12-4-5-16-8-10-6-11(14(16)7-12)9-17-13(10)2-1-3-15(17)19/h10-14,18H,1-9H2/t10-,11-,12+,13-,14-/m1/s1
AuxInfo	1/0/N:3,4,2,5,8,6,7,10,9,12,11,15,13,14,1,17,16,19,18/rA:43cCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;;;;s5;;;s6s9;s6s10;s4s12;s7s11;s5s7;s1s9s13;s8s10s14;d1;s15;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s19;/rC:.5179,.8914,0;;.5159,-.8934,0;1.5496,-.8954,0;6.1356,1.7696,0;3.5826,.8787,0;4.5867,2.6493,0;5.6268,.8787,0;2.0494,1.7695,0;4.0852,-.0094,0;3.0749,1.7695,0;3.0853,.0033,0;2.0598,-.0019,0;4.0856,1.7563,0;5.6156,2.655,0;1.5438,.8915,0;4.6057,.871,0;.019,1.7581,0;5.3011,4.3765,0;-.3833,-.3211,0;-.3824,.3221,0;.6021,-1.3859,0;.046,-1.0641,0;2.0199,-1.0652,0;1.4629,-1.3878,0;6.5165,2.0935,0;6.5204,1.4504,0;3.9661,1.1996,0;3.9665,.5584,0;4.1152,2.8156,0;4.6697,3.1424,0;6.0976,.7103,0;5.5432,.3857,0;1.5794,1.9402,0;2.136,2.2619,0;4.5531,-.1856,0;3.9925,-.5007,0;3.0782,2.2695,0;3.0834,-.4967,0;1.5598,-.0031,0;4.5856,1.7613,0;6.0843,2.8292,0;5.6821,4.7003,0;
Duplicates	ChEBI18328_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18328_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18328_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18328_p0.sdf