CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18328_p7 (6964)

Formula C₁₅H₂₅N₂O₂

MW 265.37

InChIKey JVYKIBAJVKEZSQ-CQXHOUFHNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 19

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.16

logP 0.9325

PSA 44.98

MR 81.7095

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 41.15673

PM7_Total_Energy_ev -3137.69041

PM7_Electronic_Energy_ev -25343.009

PM7_Dipole_Debye 4.48822

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.575

PM7_LUMO_Energy_ev -3.496

PM7_COSMO_Area_square_ang 274.43

PM7_COSMO_Volue_cubic_ang 327.84

PM7_Electron_Affinity_ev 3.496

PM7_Ionization_Energy_ev 12.575

PM7_Energy_Gap_ev 9.079

PM7_Global_Hardness_ev 4.5395

PM7_Global_Softness_ev 0.22028857803722876

PM7_Chemical_Potential_ev -8.0355

PM7_Electronigativity_ev 8.0355

PM7_Back_Donation_Energy_ev -1.134875

PM7_Electrophilicity_ev 7.1119352626941295

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

SMILES C1(=O)CCCC2N1CC3CC2C[NH+]4C3CC(CC4)O

Canonical_SMILES O[C@H]1CC[N@@H+]2[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/p+1/fC15H25N2O2/h16H/q+1

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/p+1/t10-,11-,12+,13-,14-/m1/s1

AuxInfo 1/1/N:3,4,2,5,8,6,7,10,9,12,11,15,13,14,1,17,16,19,18/F:m/rA:44cCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHH/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;s17;/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;4.8524,1.3059,0;

Duplicates ChEBI18328_p7;ChEBI58446

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18328_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18328_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18328_p7.sdf

Formula	C₁₅H₂₅N₂O₂
MW	265.37
InChIKey	JVYKIBAJVKEZSQ-CQXHOUFHNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	19
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.16
logP	0.9325
PSA	44.98
MR	81.7095
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	41.15673
PM7_Total_Energy_ev	-3137.69041
PM7_Electronic_Energy_ev	-25343.009
PM7_Dipole_Debye	4.48822
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.575
PM7_LUMO_Energy_ev	-3.496
PM7_COSMO_Area_square_ang	274.43
PM7_COSMO_Volue_cubic_ang	327.84
PM7_Electron_Affinity_ev	3.496
PM7_Ionization_Energy_ev	12.575
PM7_Energy_Gap_ev	9.079
PM7_Global_Hardness_ev	4.5395
PM7_Global_Softness_ev	0.22028857803722876
PM7_Chemical_Potential_ev	-8.0355
PM7_Electronigativity_ev	8.0355
PM7_Back_Donation_Energy_ev	-1.134875
PM7_Electrophilicity_ev	7.1119352626941295
OPENEYE_Name	(1~{R},2~{R},9~{R},10~{R},12~{S},15~{S})-12-hydroxy-7-aza-15-azoniatetracyclo[7.7.1.0^{2,7}.0^{10,15}]heptadecan-6-one
SMILES	C1(=O)CCCC2N1CC3CC2C[NH+]4C3CC(CC4)O
Canonical_SMILES	O[C@H]1CC[N@@H+]2[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/p+1/fC15H25N2O2/h16H/q+1
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/p+1/t10-,11-,12+,13-,14-/m1/s1
AuxInfo	1/1/N:3,4,2,5,8,6,7,10,9,12,11,15,13,14,1,17,16,19,18/F:m/rA:44cCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHH/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;s17;/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;4.8524,1.3059,0;
Duplicates	ChEBI18328_p7;ChEBI58446
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18328_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18328_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18328_p7.sdf