CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31816_m1_p7 (9808)

Formula C₁₂H₁₉ClNO₂

MW 244.74

InChIKey LIXBJWRFCNRAPA-KVGMBTQQNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 35

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 35

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.93

logP 1.4409

PSA 57.07

MR 67.7352

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 39.07497

PM7_Total_Energy_ev -2768.58365

PM7_Electronic_Energy_ev -18077.62615

PM7_Dipole_Debye 8.97645

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.451

PM7_LUMO_Energy_ev -3.564

PM7_COSMO_Area_square_ang 273.26

PM7_COSMO_Volue_cubic_ang 302.51

PM7_Electron_Affinity_ev 3.564

PM7_Ionization_Energy_ev 12.451

PM7_Energy_Gap_ev 8.887

PM7_Global_Hardness_ev 4.4435

PM7_Global_Softness_ev 0.22504782266231574

PM7_Chemical_Potential_ev -8.0075

PM7_Electronigativity_ev 8.0075

PM7_Back_Donation_Energy_ev -1.110875

PM7_Electrophilicity_ev 7.215039524023855

OPENEYE_Name ~{tert}-butyl-[(2~{R})-2-(2-chloro-4-hydroxy-phenyl)-2-hydroxy-ethyl]ammonium

SMILES c1cc(cc(c1C(C[NH2+]C(C)(C)C)O)Cl)O

Canonical_SMILES Oc1ccc(c(c1)Cl)[C@H](C[NH2+]C(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/p+1/fC12H19ClNO2/h14H/q+1

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/p+1/t11-/m0/s1

AuxInfo 1/1/N:7,8,9,2,1,3,10,5,4,6,11,12,16,13,14,15/E:(1,2,3)/F:m/E:m/rA:35cCCCCCCCCCCCCN+OOClHHHHHHHHHHHHHHHHHHH/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;s13;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-5.205,3.9899,0;-4.8349,2.625,0;-3.84,4.36,0;-2.6025,2.4976,0;-1.735,2.0001,0;-4.3375,3.4925,0;-3.47,2.995,0;1.7328,-.0038,0;-1.2376,2.8676,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-4.9563,4.4237,0;-5.4537,3.5562,0;-5.6387,4.2386,0;-5.2687,2.8737,0;-4.4012,2.3763,0;-5.0837,2.1912,0;-3.4063,4.1112,0;-4.2738,4.6087,0;-3.5913,4.7937,0;-2.3538,2.9313,0;-2.8512,2.0638,0;-1.9837,1.5664,0;-3.2213,3.4288,0;2.1662,.2456,0;-1.4888,3.2999,0;-3.7187,2.5613,0;

Duplicates ChEBI31816_m1_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31816_m1_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31816_m1_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31816_m1_p7.sdf

Formula	C₁₂H₁₉ClNO₂
MW	244.74
InChIKey	LIXBJWRFCNRAPA-KVGMBTQQNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	35
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	35
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.93
logP	1.4409
PSA	57.07
MR	67.7352
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	39.07497
PM7_Total_Energy_ev	-2768.58365
PM7_Electronic_Energy_ev	-18077.62615
PM7_Dipole_Debye	8.97645
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.451
PM7_LUMO_Energy_ev	-3.564
PM7_COSMO_Area_square_ang	273.26
PM7_COSMO_Volue_cubic_ang	302.51
PM7_Electron_Affinity_ev	3.564
PM7_Ionization_Energy_ev	12.451
PM7_Energy_Gap_ev	8.887
PM7_Global_Hardness_ev	4.4435
PM7_Global_Softness_ev	0.22504782266231574
PM7_Chemical_Potential_ev	-8.0075
PM7_Electronigativity_ev	8.0075
PM7_Back_Donation_Energy_ev	-1.110875
PM7_Electrophilicity_ev	7.215039524023855
OPENEYE_Name	~{tert}-butyl-[(2~{R})-2-(2-chloro-4-hydroxy-phenyl)-2-hydroxy-ethyl]ammonium
SMILES	c1cc(cc(c1C(C[NH2+]C(C)(C)C)O)Cl)O
Canonical_SMILES	Oc1ccc(c(c1)Cl)[C@H](C[NH2+]C(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/p+1/fC12H19ClNO2/h14H/q+1
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/p+1/t11-/m0/s1
AuxInfo	1/1/N:7,8,9,2,1,3,10,5,4,6,11,12,16,13,14,15/E:(1,2,3)/F:m/E:m/rA:35cCCCCCCCCCCCCN+OOClHHHHHHHHHHHHHHHHHHH/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;s13;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-5.205,3.9899,0;-4.8349,2.625,0;-3.84,4.36,0;-2.6025,2.4976,0;-1.735,2.0001,0;-4.3375,3.4925,0;-3.47,2.995,0;1.7328,-.0038,0;-1.2376,2.8676,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-4.9563,4.4237,0;-5.4537,3.5562,0;-5.6387,4.2386,0;-5.2687,2.8737,0;-4.4012,2.3763,0;-5.0837,2.1912,0;-3.4063,4.1112,0;-4.2738,4.6087,0;-3.5913,4.7937,0;-2.3538,2.9313,0;-2.8512,2.0638,0;-1.9837,1.5664,0;-3.2213,3.4288,0;2.1662,.2456,0;-1.4888,3.2999,0;-3.7187,2.5613,0;
Duplicates	ChEBI31816_m1_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31816_m1_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31816_m1_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31816_m1_p7.sdf