CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31816_m1_p0 (9807)

Formula C₁₂H₁₈ClNO₂

MW 243.73

InChIKey LIXBJWRFCNRAPA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 34

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.93

logP 2.858

PSA 52.49

MR 66.4775

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.93151

PM7_Total_Energy_ev -2761.15159

PM7_Electronic_Energy_ev -17711.04324

PM7_Dipole_Debye 3.22014

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.351

PM7_LUMO_Energy_ev -0.386

PM7_COSMO_Area_square_ang 271.12

PM7_COSMO_Volue_cubic_ang 301.61

PM7_Electron_Affinity_ev 0.386

PM7_Ionization_Energy_ev 9.351

PM7_Energy_Gap_ev 8.965

PM7_Global_Hardness_ev 4.4825

PM7_Global_Softness_ev 0.22308979364194087

PM7_Chemical_Potential_ev -4.8685

PM7_Electronigativity_ev 4.8685

PM7_Back_Donation_Energy_ev -1.120625

PM7_Electrophilicity_ev 2.6438697434467375

OPENEYE_Name 4-[(1~{R})-2-(~{tert}-butylamino)-1-hydroxy-ethyl]-3-chloro-phenol

SMILES c1cc(cc(c1C(CNC(C)(C)C)O)Cl)O

Canonical_SMILES Oc1ccc(c(c1)Cl)[C@H](CNC(C)(C)C)O

InChI 1/C12H18ClNO2/c1-12(2,3)14-7-11(16)9-5-4-8(15)6-10(9)13/h4-6,11,14-16H,7H2,1-3H3

InChI_3D 1S/C12H18ClNO2/c1-12(2,3)14-7-11(16)9-5-4-8(15)6-10(9)13/h4-6,11,14-16H,7H2,1-3H3/t11-/m0/s1

AuxInfo 1/0/N:7,8,9,2,1,3,10,5,4,6,11,12,16,13,14,15/E:(1,2,3)/rA:34cCCCCCCCCCCCCNOOClHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;;;;s4s10;s7s8s9;s10s12;s5;s11;s6;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s13;s14;s15;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-3.4759,4.995,0;-2.4729,3.998,0;-4.4729,3.9921,0;-2.6025,2.4976,0;-1.735,2.0001,0;-3.4729,3.995,0;-3.47,2.995,0;1.7328,-.0038,0;-2.2324,1.1326,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-3.9759,4.9935,0;-2.9759,4.9965,0;-3.4774,5.495,0;-2.4744,4.498,0;-2.4715,3.498,0;-1.9729,3.9994,0;-4.4715,3.4921,0;-4.4744,4.4921,0;-4.9729,3.9906,0;-2.8512,2.0638,0;-2.3538,2.9313,0;-1.4863,2.4339,0;-3.9023,2.7438,0;2.1662,.2456,0;-2.7324,1.1312,0;

Duplicates ChEBI31816_m1_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31816_m1_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31816_m1_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31816_m1_p0.sdf

Formula	C₁₂H₁₈ClNO₂
MW	243.73
InChIKey	LIXBJWRFCNRAPA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	34
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.93
logP	2.858
PSA	52.49
MR	66.4775
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.93151
PM7_Total_Energy_ev	-2761.15159
PM7_Electronic_Energy_ev	-17711.04324
PM7_Dipole_Debye	3.22014
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.351
PM7_LUMO_Energy_ev	-0.386
PM7_COSMO_Area_square_ang	271.12
PM7_COSMO_Volue_cubic_ang	301.61
PM7_Electron_Affinity_ev	0.386
PM7_Ionization_Energy_ev	9.351
PM7_Energy_Gap_ev	8.965
PM7_Global_Hardness_ev	4.4825
PM7_Global_Softness_ev	0.22308979364194087
PM7_Chemical_Potential_ev	-4.8685
PM7_Electronigativity_ev	4.8685
PM7_Back_Donation_Energy_ev	-1.120625
PM7_Electrophilicity_ev	2.6438697434467375
OPENEYE_Name	4-[(1~{R})-2-(~{tert}-butylamino)-1-hydroxy-ethyl]-3-chloro-phenol
SMILES	c1cc(cc(c1C(CNC(C)(C)C)O)Cl)O
Canonical_SMILES	Oc1ccc(c(c1)Cl)[C@H](CNC(C)(C)C)O
InChI	1/C12H18ClNO2/c1-12(2,3)14-7-11(16)9-5-4-8(15)6-10(9)13/h4-6,11,14-16H,7H2,1-3H3
InChI_3D	1S/C12H18ClNO2/c1-12(2,3)14-7-11(16)9-5-4-8(15)6-10(9)13/h4-6,11,14-16H,7H2,1-3H3/t11-/m0/s1
AuxInfo	1/0/N:7,8,9,2,1,3,10,5,4,6,11,12,16,13,14,15/E:(1,2,3)/rA:34cCCCCCCCCCCCCNOOClHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;;;;s4s10;s7s8s9;s10s12;s5;s11;s6;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s13;s14;s15;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-3.4759,4.995,0;-2.4729,3.998,0;-4.4729,3.9921,0;-2.6025,2.4976,0;-1.735,2.0001,0;-3.4729,3.995,0;-3.47,2.995,0;1.7328,-.0038,0;-2.2324,1.1326,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-3.9759,4.9935,0;-2.9759,4.9965,0;-3.4774,5.495,0;-2.4744,4.498,0;-2.4715,3.498,0;-1.9729,3.9994,0;-4.4715,3.4921,0;-4.4744,4.4921,0;-4.9729,3.9906,0;-2.8512,2.0638,0;-2.3538,2.9313,0;-1.4863,2.4339,0;-3.9023,2.7438,0;2.1662,.2456,0;-2.7324,1.1312,0;
Duplicates	ChEBI31816_m1_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31816_m1_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31816_m1_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31816_m1_p0.sdf