CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2990_p7 (959)

Formula C₁₅H₂₁N₂O₂

MW 261.34

InChIKey AOOCSKCGZYCEJX-CILCEUJMNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 40

Number_Heavy_Atoms 19

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 4

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 0.05

logP 0.9428

PSA 46.67

MR 77.9795

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 153.65999

PM7_Total_Energy_ev -3079.59784

PM7_Electronic_Energy_ev -23195.73274

PM7_Dipole_Debye 10.19222

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.89

PM7_LUMO_Energy_ev -4.318

PM7_COSMO_Area_square_ang 275.23

PM7_COSMO_Volue_cubic_ang 317.19

PM7_Electron_Affinity_ev 4.318

PM7_Ionization_Energy_ev 11.89

PM7_Energy_Gap_ev 7.572

PM7_Global_Hardness_ev 3.786

PM7_Global_Softness_ev 0.26413100898045433

PM7_Chemical_Potential_ev -8.104

PM7_Electronigativity_ev 8.104

PM7_Back_Donation_Energy_ev -0.9465

PM7_Electrophilicity_ev 8.673377707342842

OPENEYE_Name (9~{R},10~{R},12~{S},15~{R})-12-hydroxy-7-aza-15-azoniatetracyclo[7.7.1.0^{2,7}.0^{10,15}]heptadeca-2,4-dien-6-one

SMILES c1cc(=O)n2c(c1)C3CC(C2)C4CC(CC[NH+]4C3)O

Canonical_SMILES O[C@H]1CC[N@H+]2[C@H](C1)[C@@H]1C[C@@H](C2)c2n(C1)c(=O)ccc2

InChI 1/C15H20N2O2/c18-12-4-5-16-8-10-6-11(14(16)7-12)9-17-13(10)2-1-3-15(17)19/h1-3,10-12,14,18H,4-9H2/p+1/fC15H21N2O2/h16H/q+1

InChI_3D 1S/C15H20N2O2/c18-12-4-5-16-8-10-6-11(14(16)7-12)9-17-13(10)2-1-3-15(17)19/h1-3,10-12,14,18H,4-9H2/p+1/t10-,11+,12-,14+/m0/s1

AuxInfo 1/1/N:1,3,2,6,9,7,8,10,11,12,13,15,4,14,5,17,16,19,18/F:m/rA:40cCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;;;;s6;;;s4s7s10;s7s11;s8s13;s6s8;s4s5s11;s9s10s14;d5;s15;s1;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s19;s17;/rC:.5159,-.8934,0;;1.5496,-.8954,0;2.0598,-.0019,0;.5179,.8914,0;6.1356,1.7696,0;3.5826,.8787,0;4.5867,2.6493,0;5.6268,.8787,0;4.0852,-.0094,0;2.0494,1.7695,0;3.0853,.0033,0;3.0749,1.7695,0;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;.2655,-1.3262,0;-.5,.0007,0;1.8002,-1.3281,0;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;4.5531,-.1856,0;3.9925,-.5007,0;1.5794,1.9402,0;2.136,2.2619,0;3.0834,-.4967,0;3.0782,2.2695,0;4.5856,1.7613,0;6.0843,2.8292,0;5.6821,4.7003,0;4.8524,1.3059,0;

Duplicates ChEBI2990_p7;ChEBI182504_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2990_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2990_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2990_p7.sdf

Formula	C₁₅H₂₁N₂O₂
MW	261.34
InChIKey	AOOCSKCGZYCEJX-CILCEUJMNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	40
Number_Heavy_Atoms	19
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	4
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	0.05
logP	0.9428
PSA	46.67
MR	77.9795
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	153.65999
PM7_Total_Energy_ev	-3079.59784
PM7_Electronic_Energy_ev	-23195.73274
PM7_Dipole_Debye	10.19222
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.89
PM7_LUMO_Energy_ev	-4.318
PM7_COSMO_Area_square_ang	275.23
PM7_COSMO_Volue_cubic_ang	317.19
PM7_Electron_Affinity_ev	4.318
PM7_Ionization_Energy_ev	11.89
PM7_Energy_Gap_ev	7.572
PM7_Global_Hardness_ev	3.786
PM7_Global_Softness_ev	0.26413100898045433
PM7_Chemical_Potential_ev	-8.104
PM7_Electronigativity_ev	8.104
PM7_Back_Donation_Energy_ev	-0.9465
PM7_Electrophilicity_ev	8.673377707342842
OPENEYE_Name	(9~{R},10~{R},12~{S},15~{R})-12-hydroxy-7-aza-15-azoniatetracyclo[7.7.1.0^{2,7}.0^{10,15}]heptadeca-2,4-dien-6-one
SMILES	c1cc(=O)n2c(c1)C3CC(C2)C4CC(CC[NH+]4C3)O
Canonical_SMILES	O[C@H]1CC[N@H+]2[C@H](C1)[C@@H]1C[C@@H](C2)c2n(C1)c(=O)ccc2
InChI	1/C15H20N2O2/c18-12-4-5-16-8-10-6-11(14(16)7-12)9-17-13(10)2-1-3-15(17)19/h1-3,10-12,14,18H,4-9H2/p+1/fC15H21N2O2/h16H/q+1
InChI_3D	1S/C15H20N2O2/c18-12-4-5-16-8-10-6-11(14(16)7-12)9-17-13(10)2-1-3-15(17)19/h1-3,10-12,14,18H,4-9H2/p+1/t10-,11+,12-,14+/m0/s1
AuxInfo	1/1/N:1,3,2,6,9,7,8,10,11,12,13,15,4,14,5,17,16,19,18/F:m/rA:40cCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;;;;s6;;;s4s7s10;s7s11;s8s13;s6s8;s4s5s11;s9s10s14;d5;s15;s1;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s19;s17;/rC:.5159,-.8934,0;;1.5496,-.8954,0;2.0598,-.0019,0;.5179,.8914,0;6.1356,1.7696,0;3.5826,.8787,0;4.5867,2.6493,0;5.6268,.8787,0;4.0852,-.0094,0;2.0494,1.7695,0;3.0853,.0033,0;3.0749,1.7695,0;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;.2655,-1.3262,0;-.5,.0007,0;1.8002,-1.3281,0;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;4.5531,-.1856,0;3.9925,-.5007,0;1.5794,1.9402,0;2.136,2.2619,0;3.0834,-.4967,0;3.0782,2.2695,0;4.5856,1.7613,0;6.0843,2.8292,0;5.6821,4.7003,0;4.8524,1.3059,0;
Duplicates	ChEBI2990_p7;ChEBI182504_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2990_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2990_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2990_p7.sdf