CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109866_p0_t1 (10632)

Formula C₈H₁₅N₂O

MW 155.22

InChIKey VLADWTDYJZPITR-KDYSVJOKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 26

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 0

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.41

logP 1.5301

PSA 33.87

MR 48.8537

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 159.40446

PM7_Total_Energy_ev -1844.36582

PM7_Electronic_Energy_ev -10949.29186

PM7_Dipole_Debye 7.68167

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -13.156

PM7_LUMO_Energy_ev -4.051

PM7_COSMO_Area_square_ang 185.79

PM7_COSMO_Volue_cubic_ang 200.86

PM7_Electron_Affinity_ev 4.051

PM7_Ionization_Energy_ev 13.156

PM7_Energy_Gap_ev 9.105

PM7_Global_Hardness_ev 4.5525

PM7_Global_Softness_ev 0.21965952773201539

PM7_Chemical_Potential_ev -8.6035

PM7_Electronigativity_ev 8.6035

PM7_Back_Donation_Energy_ev -1.138125

PM7_Electrophilicity_ev 8.129622432729269

OPENEYE_Name (1~{R},5~{S})-8-methyl-3-nitroso-8-azoniabicyclo[3.2.1]octane

SMILES C1CC2CC(CC1[NH+]2C)N=O

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

InChI 1/C8H14N2O/c1-10-7-2-3-8(10)5-6(4-7)9-11/h6-8H,2-5H2,1H3/p+1/fC8H15N2O/h10H/q+1

InChI_3D 1S/C8H14N2O/c1-10-7-2-3-8(10)5-6(4-7)9-11/h6-8H,2-5H2,1H3/p+1/t6-,7-,8+

AuxInfo 1/1/N:8,1,2,3,4,5,6,7,9,10,11/E:(2,3)(4,5)(7,8)/F:m/E:m/rA:26cCCCCCCCCNN+OHHHHHHHHHHHHHHH/rB:s1;;;s3s4;s1s3;s2s4;;s5;s6s7s8;d9;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s7;s8;s8;s8;s10;/rC:-3.2953,1.6952,0;-3.668,.7672,0;-.3508,1.7098,0;-.8184,.9864,0;;-1.6002,2.4331,0;-2.1336,1.3957,0;-2.8595,4.2911,0;.9876,-.1572,0;-1.9728,3.8288,0;1.6175,.6195,0;-3.7918,1.7539,0;-3.3682,2.1898,0;-3.6023,.2715,0;-4.1641,.8295,0;-.2115,2.19,0;.1488,1.6898,0;-.8993,.493,0;-1.2438,.7236,0;-.2476,-.4344,0;-1.2032,2.7371,0;-2.1118,.8962,0;-3.0907,3.8478,0;-2.6283,4.7345,0;-3.3029,4.5223,0;-1.5826,4.1415,0;

Duplicates CHEMBL109866_p0_t1;CHEMBL109866_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109866_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109866_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109866_p0_t1.sdf

Formula	C₈H₁₅N₂O
MW	155.22
InChIKey	VLADWTDYJZPITR-KDYSVJOKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	26
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	0
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.41
logP	1.5301
PSA	33.87
MR	48.8537
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	159.40446
PM7_Total_Energy_ev	-1844.36582
PM7_Electronic_Energy_ev	-10949.29186
PM7_Dipole_Debye	7.68167
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-13.156
PM7_LUMO_Energy_ev	-4.051
PM7_COSMO_Area_square_ang	185.79
PM7_COSMO_Volue_cubic_ang	200.86
PM7_Electron_Affinity_ev	4.051
PM7_Ionization_Energy_ev	13.156
PM7_Energy_Gap_ev	9.105
PM7_Global_Hardness_ev	4.5525
PM7_Global_Softness_ev	0.21965952773201539
PM7_Chemical_Potential_ev	-8.6035
PM7_Electronigativity_ev	8.6035
PM7_Back_Donation_Energy_ev	-1.138125
PM7_Electrophilicity_ev	8.129622432729269
OPENEYE_Name	(1~{R},5~{S})-8-methyl-3-nitroso-8-azoniabicyclo[3.2.1]octane
SMILES	C1CC2CC(CC1[NH+]2C)N=O
Canonical_SMILES	O=N[C@@H]1C[C@H]2CC[C@@H](C1)[N@@H+]2C
InChI	1/C8H14N2O/c1-10-7-2-3-8(10)5-6(4-7)9-11/h6-8H,2-5H2,1H3/p+1/fC8H15N2O/h10H/q+1
InChI_3D	1S/C8H14N2O/c1-10-7-2-3-8(10)5-6(4-7)9-11/h6-8H,2-5H2,1H3/p+1/t6-,7-,8+
AuxInfo	1/1/N:8,1,2,3,4,5,6,7,9,10,11/E:(2,3)(4,5)(7,8)/F:m/E:m/rA:26cCCCCCCCCNN+OHHHHHHHHHHHHHHH/rB:s1;;;s3s4;s1s3;s2s4;;s5;s6s7s8;d9;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s7;s8;s8;s8;s10;/rC:-3.2953,1.6952,0;-3.668,.7672,0;-.3508,1.7098,0;-.8184,.9864,0;;-1.6002,2.4331,0;-2.1336,1.3957,0;-2.8595,4.2911,0;.9876,-.1572,0;-1.9728,3.8288,0;1.6175,.6195,0;-3.7918,1.7539,0;-3.3682,2.1898,0;-3.6023,.2715,0;-4.1641,.8295,0;-.2115,2.19,0;.1488,1.6898,0;-.8993,.493,0;-1.2438,.7236,0;-.2476,-.4344,0;-1.2032,2.7371,0;-2.1118,.8962,0;-3.0907,3.8478,0;-2.6283,4.7345,0;-3.3029,4.5223,0;-1.5826,4.1415,0;
Duplicates	CHEMBL109866_p0_t1;CHEMBL109866_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109866_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109866_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109866_p0_t1.sdf