CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9770_p0_t1 (4499)

Formula C₁₅H₂₁N₂O

MW 245.34

InChIKey UOFWJTMKMMITRT-NYLADRBBNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 39

Number_Heavy_Atoms 18

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.59

logP 1.5137

PSA 24.75

MR 79.6377

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 148.11205

PM7_Total_Energy_ev -2786.26967

PM7_Electronic_Energy_ev -22167.87588

PM7_Dipole_Debye 10.5145

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.672

PM7_LUMO_Energy_ev -3.668

PM7_COSMO_Area_square_ang 255.13

PM7_COSMO_Volue_cubic_ang 309.21

PM7_Electron_Affinity_ev 3.668

PM7_Ionization_Energy_ev 12.672

PM7_Energy_Gap_ev 9.004

PM7_Global_Hardness_ev 4.502

PM7_Global_Softness_ev 0.22212350066637052

PM7_Chemical_Potential_ev -8.17

PM7_Electronigativity_ev 8.17

PM7_Back_Donation_Energy_ev -1.1255

PM7_Electrophilicity_ev 7.413249666814749

OPENEYE_Name (1~{S},2~{R},3~{R},10~{R},12~{R})-2-allyl-8-aza-1-azoniatetracyclo[8.3.1.0^{3,8}.0^{3,12}]tetradec-5-en-7-one

SMILES C1=CCC23C4CC(CN2C1=O)C[NH+](C4)C3CC=C

Canonical_SMILES C=CC[C@H]1[N@H+]2C[C@@H]3C[C@@H]([C@@]41CC=CC(=O)N4C3)C2

InChI 1/C15H20N2O/c1-2-4-13-15-6-3-5-14(18)17(15)9-11-7-12(15)10-16(13)8-11/h2-3,5,11-13H,1,4,6-10H2/p+1/fC15H21N2O/h16H/q+1

InChI_3D 1S/C15H20N2O/c1-2-4-13-15-6-3-5-14(18)17(15)9-11-7-12(15)10-16(13)8-11/h2-3,5,11-13H,1,4,6-10H2/p+1/t11-,12+,13+,15+/m0/s1

AuxInfo 1/1/N:4,5,2,15,1,6,7,9,8,10,11,12,13,3,14,17,16,18/F:m/rA:39cCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;;;;;s7s8s9;s7s10;;s6s12s13;s5s13;s3s8s14;s9s10s13;d3;s1;s2;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s15;s15;s17;/rC:;-.5,-.866,0;1,0,0;.0754,-5.6667,0;-.4503,-4.816,0;0,-1.7321,0;2.5,-2.5981,0;2.5,-.866,0;2.6347,-2.6629,0;2.4702,-2.346,0;3,-1.7321,0;1.5,-2.5981,0;.8528,-2.3944,0;1,-1.7321,0;.0236,-3.9354,0;1.5,-.866,0;1.6791,-2.9577,0;1.5,.866,0;-.25,.433,0;-1,-.866,0;-.1615,-6.107,0;.5752,-5.6517,0;-.9501,-4.831,0;.0868,-2.2245,0;-.4698,-1.9031,0;2.9698,-2.7691,0;2.4132,-3.0905,0;2.4132,-.3736,0;2.9698,-.695,0;3.1291,-2.7374,0;2.672,-3.1615,0;2.9206,-2.129,0;2.733,-2.7713,0;3.4986,-1.6947,0;1.75,-2.1651,0;.3902,-2.2047,0;-.4167,-3.6985,0;.4639,-4.1723,0;1.6046,-3.4521,0;

Duplicates ChEBI9770_p0_t1;ChEBI9770_p7_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9770_p0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9770_p0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9770_p0_t1.sdf

Formula	C₁₅H₂₁N₂O
MW	245.34
InChIKey	UOFWJTMKMMITRT-NYLADRBBNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	39
Number_Heavy_Atoms	18
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.59
logP	1.5137
PSA	24.75
MR	79.6377
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	148.11205
PM7_Total_Energy_ev	-2786.26967
PM7_Electronic_Energy_ev	-22167.87588
PM7_Dipole_Debye	10.5145
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.672
PM7_LUMO_Energy_ev	-3.668
PM7_COSMO_Area_square_ang	255.13
PM7_COSMO_Volue_cubic_ang	309.21
PM7_Electron_Affinity_ev	3.668
PM7_Ionization_Energy_ev	12.672
PM7_Energy_Gap_ev	9.004
PM7_Global_Hardness_ev	4.502
PM7_Global_Softness_ev	0.22212350066637052
PM7_Chemical_Potential_ev	-8.17
PM7_Electronigativity_ev	8.17
PM7_Back_Donation_Energy_ev	-1.1255
PM7_Electrophilicity_ev	7.413249666814749
OPENEYE_Name	(1~{S},2~{R},3~{R},10~{R},12~{R})-2-allyl-8-aza-1-azoniatetracyclo[8.3.1.0^{3,8}.0^{3,12}]tetradec-5-en-7-one
SMILES	C1=CCC23C4CC(CN2C1=O)C[NH+](C4)C3CC=C
Canonical_SMILES	C=CC[C@H]1[N@H+]2C[C@@H]3C[C@@H]([C@@]41CC=CC(=O)N4C3)C2
InChI	1/C15H20N2O/c1-2-4-13-15-6-3-5-14(18)17(15)9-11-7-12(15)10-16(13)8-11/h2-3,5,11-13H,1,4,6-10H2/p+1/fC15H21N2O/h16H/q+1
InChI_3D	1S/C15H20N2O/c1-2-4-13-15-6-3-5-14(18)17(15)9-11-7-12(15)10-16(13)8-11/h2-3,5,11-13H,1,4,6-10H2/p+1/t11-,12+,13+,15+/m0/s1
AuxInfo	1/1/N:4,5,2,15,1,6,7,9,8,10,11,12,13,3,14,17,16,18/F:m/rA:39cCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;;;;;s7s8s9;s7s10;;s6s12s13;s5s13;s3s8s14;s9s10s13;d3;s1;s2;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s15;s15;s17;/rC:;-.5,-.866,0;1,0,0;.0754,-5.6667,0;-.4503,-4.816,0;0,-1.7321,0;2.5,-2.5981,0;2.5,-.866,0;2.6347,-2.6629,0;2.4702,-2.346,0;3,-1.7321,0;1.5,-2.5981,0;.8528,-2.3944,0;1,-1.7321,0;.0236,-3.9354,0;1.5,-.866,0;1.6791,-2.9577,0;1.5,.866,0;-.25,.433,0;-1,-.866,0;-.1615,-6.107,0;.5752,-5.6517,0;-.9501,-4.831,0;.0868,-2.2245,0;-.4698,-1.9031,0;2.9698,-2.7691,0;2.4132,-3.0905,0;2.4132,-.3736,0;2.9698,-.695,0;3.1291,-2.7374,0;2.672,-3.1615,0;2.9206,-2.129,0;2.733,-2.7713,0;3.4986,-1.6947,0;1.75,-2.1651,0;.3902,-2.2047,0;-.4167,-3.6985,0;.4639,-4.1723,0;1.6046,-3.4521,0;
Duplicates	ChEBI9770_p0_t1;ChEBI9770_p7_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9770_p0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9770_p0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9770_p0_t1.sdf