CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104242_s0_t1 (4397)

Formula C₁₁H₁₉NO₃

MW 213.28

InChIKey YHQQTQVOVTUCOH-CLFYSBASNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 34

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.21

logP 2.4883

PSA 47.89

MR 59.311

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.91232

PM7_Total_Energy_ev -2676.89988

PM7_Electronic_Energy_ev -16765.07826

PM7_Dipole_Debye 6.46138

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.087

PM7_LUMO_Energy_ev -0.947

PM7_COSMO_Area_square_ang 258.78

PM7_COSMO_Volue_cubic_ang 280.21

PM7_Electron_Affinity_ev 0.947

PM7_Ionization_Energy_ev 9.087

PM7_Energy_Gap_ev 8.14

PM7_Global_Hardness_ev 4.07

PM7_Global_Softness_ev 0.2457002457002457

PM7_Chemical_Potential_ev -5.017

PM7_Electronigativity_ev 5.017

PM7_Back_Donation_Energy_ev -1.0175

PM7_Electrophilicity_ev 3.092173095823096

OPENEYE_Name 1-[(1~{R})-1,2-dimethoxyethyl]-4-(nitrosomethylene)cyclohexane

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

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

InChI 1/C11H19NO3/c1-14-8-11(15-2)10-5-3-9(4-6-10)7-12-13/h7,10-11H,3-6,8H2,1-2H3/b9-7-

InChI_3D 1S/C11H19NO3/c1-14-8-11(15-2)10-5-3-9(4-6-10)7-12-13/h7,10-11H,3-6,8H2,1-2H3/b9-7-/t10-,11+/m1/s1

AuxInfo 1/0/N:8,9,1,5,4,6,3,10,2,7,11,12,13,14,15/E:(3,4)(5,6)/rA:34cCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHH/rB:s1;d2;s1;s2;s5;s4s6;;;;s7s10;s3;d12;s8s10;s9s11;s1;s1;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;/rC:-.8675,.4975,0;;0,-1,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;-3.0604,5.6431,0;-2.6571,2.0602,0;-1.7718,4.1135,0;-1.1275,3.3488,0;.866,-1.5,0;.866,-2.5,0;-2.4161,4.8783,0;-1.8923,2.7045,0;-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;-3.4428,5.321,0;-2.678,5.9652,0;-3.3825,6.0255,0;-2.3349,1.6778,0;-2.9792,2.4426,0;-3.0395,1.738,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-.7451,3.6709,0;

Duplicates CHEMBL104242_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104242_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104242_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104242_s0_t1.sdf

Formula	C₁₁H₁₉NO₃
MW	213.28
InChIKey	YHQQTQVOVTUCOH-CLFYSBASNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	34
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.21
logP	2.4883
PSA	47.89
MR	59.311
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.91232
PM7_Total_Energy_ev	-2676.89988
PM7_Electronic_Energy_ev	-16765.07826
PM7_Dipole_Debye	6.46138
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.087
PM7_LUMO_Energy_ev	-0.947
PM7_COSMO_Area_square_ang	258.78
PM7_COSMO_Volue_cubic_ang	280.21
PM7_Electron_Affinity_ev	0.947
PM7_Ionization_Energy_ev	9.087
PM7_Energy_Gap_ev	8.14
PM7_Global_Hardness_ev	4.07
PM7_Global_Softness_ev	0.2457002457002457
PM7_Chemical_Potential_ev	-5.017
PM7_Electronigativity_ev	5.017
PM7_Back_Donation_Energy_ev	-1.0175
PM7_Electrophilicity_ev	3.092173095823096
OPENEYE_Name	1-[(1~{R})-1,2-dimethoxyethyl]-4-(nitrosomethylene)cyclohexane
SMILES	C1C(=CN=O)CCC(C1)C(COC)OC
Canonical_SMILES	CO[C@H]([C@@H]1CC/C(=C/N=O)/CC1)COC
InChI	1/C11H19NO3/c1-14-8-11(15-2)10-5-3-9(4-6-10)7-12-13/h7,10-11H,3-6,8H2,1-2H3/b9-7-
InChI_3D	1S/C11H19NO3/c1-14-8-11(15-2)10-5-3-9(4-6-10)7-12-13/h7,10-11H,3-6,8H2,1-2H3/b9-7-/t10-,11+/m1/s1
AuxInfo	1/0/N:8,9,1,5,4,6,3,10,2,7,11,12,13,14,15/E:(3,4)(5,6)/rA:34cCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHH/rB:s1;d2;s1;s2;s5;s4s6;;;;s7s10;s3;d12;s8s10;s9s11;s1;s1;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;/rC:-.8675,.4975,0;;0,-1,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;-3.0604,5.6431,0;-2.6571,2.0602,0;-1.7718,4.1135,0;-1.1275,3.3488,0;.866,-1.5,0;.866,-2.5,0;-2.4161,4.8783,0;-1.8923,2.7045,0;-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;-3.4428,5.321,0;-2.678,5.9652,0;-3.3825,6.0255,0;-2.3349,1.6778,0;-2.9792,2.4426,0;-3.0395,1.738,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-.7451,3.6709,0;
Duplicates	CHEMBL104242_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104242_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104242_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104242_s0_t1.sdf