CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105473_t1 (5676)

Formula C₈H₁₃NO

MW 139.2

InChIKey CONVXTUISOOQLS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.96

logP 2.6417

PSA 29.43

MR 42.72

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 9.49203

PM7_Total_Energy_ev -1637.65922

PM7_Electronic_Energy_ev -8613.99174

PM7_Dipole_Debye 2.6776

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.411

PM7_LUMO_Energy_ev -0.587

PM7_COSMO_Area_square_ang 184.52

PM7_COSMO_Volue_cubic_ang 188.08

PM7_Electron_Affinity_ev 0.587

PM7_Ionization_Energy_ev 9.411

PM7_Energy_Gap_ev 8.824

PM7_Global_Hardness_ev 4.412

PM7_Global_Softness_ev 0.22665457842248413

PM7_Chemical_Potential_ev -4.999

PM7_Electronigativity_ev 4.999

PM7_Back_Donation_Energy_ev -1.103

PM7_Electrophilicity_ev 2.8320490707162285

OPENEYE_Name 1-[(1~{S})-1-nitrosoethyl]cyclohexene

SMILES C1=C(CCCC1)C(C)N=O

Canonical_SMILES O=N[C@H](C1=CCCCC1)C

InChI 1/C8H13NO/c1-7(9-10)8-5-3-2-4-6-8/h5,7H,2-4,6H2,1H3

InChI_3D 1S/C8H13NO/c1-7(9-10)8-5-3-2-4-6-8/h5,7H,2-4,6H2,1H3/t7-/m0/s1

AuxInfo 1/0/N:8,6,4,7,1,5,3,2,9,10/rA:23cCCCCCCCCNOHHHHHHHHHHHHH/rB:d1;s2;s1;s2;s4;s5s6;s3;s3;d9;s1;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;/rC:;-.8675,.4975,0;-1.7328,-.0038,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.5981,-.505,0;-1.2315,-.8691,0;-1.7303,-1.7358,0;0,-.5,0;-1.9834,.4289,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.3221,2.3928,0;.3221,2.3928,0;-2.3475,-.9377,0;-2.8487,-.0724,0;-3.0307,-.7556,0;

Duplicates CHEMBL105473_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105473_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105473_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105473_t1.sdf

Formula	C₈H₁₃NO
MW	139.2
InChIKey	CONVXTUISOOQLS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.96
logP	2.6417
PSA	29.43
MR	42.72
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	9.49203
PM7_Total_Energy_ev	-1637.65922
PM7_Electronic_Energy_ev	-8613.99174
PM7_Dipole_Debye	2.6776
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.411
PM7_LUMO_Energy_ev	-0.587
PM7_COSMO_Area_square_ang	184.52
PM7_COSMO_Volue_cubic_ang	188.08
PM7_Electron_Affinity_ev	0.587
PM7_Ionization_Energy_ev	9.411
PM7_Energy_Gap_ev	8.824
PM7_Global_Hardness_ev	4.412
PM7_Global_Softness_ev	0.22665457842248413
PM7_Chemical_Potential_ev	-4.999
PM7_Electronigativity_ev	4.999
PM7_Back_Donation_Energy_ev	-1.103
PM7_Electrophilicity_ev	2.8320490707162285
OPENEYE_Name	1-[(1~{S})-1-nitrosoethyl]cyclohexene
SMILES	C1=C(CCCC1)C(C)N=O
Canonical_SMILES	O=N[C@H](C1=CCCCC1)C
InChI	1/C8H13NO/c1-7(9-10)8-5-3-2-4-6-8/h5,7H,2-4,6H2,1H3
InChI_3D	1S/C8H13NO/c1-7(9-10)8-5-3-2-4-6-8/h5,7H,2-4,6H2,1H3/t7-/m0/s1
AuxInfo	1/0/N:8,6,4,7,1,5,3,2,9,10/rA:23cCCCCCCCCNOHHHHHHHHHHHHH/rB:d1;s2;s1;s2;s4;s5s6;s3;s3;d9;s1;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;/rC:;-.8675,.4975,0;-1.7328,-.0038,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.5981,-.505,0;-1.2315,-.8691,0;-1.7303,-1.7358,0;0,-.5,0;-1.9834,.4289,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.3221,2.3928,0;.3221,2.3928,0;-2.3475,-.9377,0;-2.8487,-.0724,0;-3.0307,-.7556,0;
Duplicates	CHEMBL105473_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105473_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105473_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105473_t1.sdf