CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106818_s0_t1 (7234)

Formula C₉H₁₃NO₂

MW 167.21

InChIKey RBHUVXRVQKOPCI-VURMDHGXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 1

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.81

logP 2.4159

PSA 46.5

MR 47.727

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -25.01911

PM7_Total_Energy_ev -2055.73601

PM7_Electronic_Energy_ev -11253.62159

PM7_Dipole_Debye 5.11557

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.192

PM7_LUMO_Energy_ev -1.066

PM7_COSMO_Area_square_ang 201.9

PM7_COSMO_Volue_cubic_ang 213.71

PM7_Electron_Affinity_ev 1.066

PM7_Ionization_Energy_ev 9.192

PM7_Energy_Gap_ev 8.126

PM7_Global_Hardness_ev 4.063

PM7_Global_Softness_ev 0.24612355402412012

PM7_Chemical_Potential_ev -5.129

PM7_Electronigativity_ev 5.129

PM7_Back_Donation_Energy_ev -1.01575

PM7_Electrophilicity_ev 3.2373419886783164

OPENEYE_Name 1-[4-(nitrosomethylene)cyclohexyl]ethanone

SMILES C1C(=CN=O)CCC(C1)C(=O)C

Canonical_SMILES O=N/C=C/1CC[C@H](CC1)C(=O)C

InChI 1/C9H13NO2/c1-7(11)9-4-2-8(3-5-9)6-10-12/h6,9H,2-5H2,1H3/b8-6-

InChI_3D 1S/C9H13NO2/c1-7(11)9-4-2-8(3-5-9)6-10-12/h6,9H,2-5H2,1H3/b8-6-/t9-/m0/s1

AuxInfo 1/0/N:9,1,6,5,7,3,4,2,8,10,11,12/E:(2,3)(4,5)/rA:25nCCCCCCCCCNOOHHHHHHHHHHHHH/rB:s1;d2;;s1;s2;s6;s4s5s7;s4;s3;d4;d10;s1;s1;s3;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;/rC:-.8675,.4975,0;;0,-1,0;-1.1275,3.3488,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;-.7873,4.2891,0;.866,-1.5,0;-2.112,3.1732,0;.866,-2.5,0;-1.0376,.0273,0;-1.36,.5838,0;-.433,-1.25,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-.3172,4.119,0;-1.2575,4.4592,0;-.6173,4.7593,0;

Duplicates CHEMBL106818_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106818_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106818_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106818_s0_t1.sdf

Formula	C₉H₁₃NO₂
MW	167.21
InChIKey	RBHUVXRVQKOPCI-VURMDHGXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	1
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.81
logP	2.4159
PSA	46.5
MR	47.727
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-25.01911
PM7_Total_Energy_ev	-2055.73601
PM7_Electronic_Energy_ev	-11253.62159
PM7_Dipole_Debye	5.11557
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.192
PM7_LUMO_Energy_ev	-1.066
PM7_COSMO_Area_square_ang	201.9
PM7_COSMO_Volue_cubic_ang	213.71
PM7_Electron_Affinity_ev	1.066
PM7_Ionization_Energy_ev	9.192
PM7_Energy_Gap_ev	8.126
PM7_Global_Hardness_ev	4.063
PM7_Global_Softness_ev	0.24612355402412012
PM7_Chemical_Potential_ev	-5.129
PM7_Electronigativity_ev	5.129
PM7_Back_Donation_Energy_ev	-1.01575
PM7_Electrophilicity_ev	3.2373419886783164
OPENEYE_Name	1-[4-(nitrosomethylene)cyclohexyl]ethanone
SMILES	C1C(=CN=O)CCC(C1)C(=O)C
Canonical_SMILES	O=N/C=C/1CC[C@H](CC1)C(=O)C
InChI	1/C9H13NO2/c1-7(11)9-4-2-8(3-5-9)6-10-12/h6,9H,2-5H2,1H3/b8-6-
InChI_3D	1S/C9H13NO2/c1-7(11)9-4-2-8(3-5-9)6-10-12/h6,9H,2-5H2,1H3/b8-6-/t9-/m0/s1
AuxInfo	1/0/N:9,1,6,5,7,3,4,2,8,10,11,12/E:(2,3)(4,5)/rA:25nCCCCCCCCCNOOHHHHHHHHHHHHH/rB:s1;d2;;s1;s2;s6;s4s5s7;s4;s3;d4;d10;s1;s1;s3;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;/rC:-.8675,.4975,0;;0,-1,0;-1.1275,3.3488,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;-.7873,4.2891,0;.866,-1.5,0;-2.112,3.1732,0;.866,-2.5,0;-1.0376,.0273,0;-1.36,.5838,0;-.433,-1.25,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-.3172,4.119,0;-1.2575,4.4592,0;-.6173,4.7593,0;
Duplicates	CHEMBL106818_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106818_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106818_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106818_s0_t1.sdf