CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4962 (2083)

Formula C₁₄H₂₁NO

MW 219.33

InChIKey ZKWQRKACMGTYMH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.59

logP 3.1418

PSA 33.12

MR 67.0628

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.64146

PM7_Total_Energy_ev -2485.6753

PM7_Electronic_Energy_ev -18087.55395

PM7_Dipole_Debye 4.12895

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.479

PM7_LUMO_Energy_ev -0.11

PM7_COSMO_Area_square_ang 254.84

PM7_COSMO_Volue_cubic_ang 294.71

PM7_Electron_Affinity_ev 0.11

PM7_Ionization_Energy_ev 9.479

PM7_Energy_Gap_ev 9.369

PM7_Global_Hardness_ev 4.6845

PM7_Global_Softness_ev 0.21346995410395986

PM7_Chemical_Potential_ev -4.7945

PM7_Electronigativity_ev 4.7945

PM7_Back_Donation_Energy_ev -1.171125

PM7_Electrophilicity_ev 2.453541493222329

OPENEYE_Name 2-[(5~{S},8~{R})-2,5-dimethyl-5,6,7,8-tetrahydroquinolin-8-yl]propan-2-ol

SMILES c1cc(nc2c1C(CCC2C(C)(C)O)C)C

Canonical_SMILES Cc1ccc2c(n1)[C@@H](CC[C@@H]2C)C(O)(C)C

InChI 1/C14H21NO/c1-9-5-8-12(14(3,4)16)13-11(9)7-6-10(2)15-13/h6-7,9,12,16H,5,8H2,1-4H3

InChI_3D 1S/C14H21NO/c1-9-5-8-12(14(3,4)16)13-11(9)7-6-10(2)15-13/h6-7,9,12,16H,5,8H2,1-4H3/t9-,12+/m0/s1

AuxInfo 1/0/N:11,10,12,13,6,2,1,7,8,5,3,9,4,14,15,16/E:(3,4)/rA:37cCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;;s6;s3s6;s4s7;s5;s8;;;s9s12s13;s4d5;s14;s1;s2;s6;s6;s7;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s16;/rC:2.6039,-.5053,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;3.4848,1.0014,0;;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;4.3535,1.4968,0;1.5138,-1.2651,0;.508,3.5012,0;-.9011,3.6216,0;-.2568,2.8569,0;2.6125,1.5125,0;-1.0216,2.2126,0;2.6011,-1.0053,0;3.9121,-.2597,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9211,0;-.1729,1.4781,0;.55,-.8829,0;1.1928,1.9009,0;4.1058,1.9311,0;4.6012,1.0624,0;4.7878,1.7445,0;1.8967,-.9435,0;1.131,-1.5866,0;1.8354,-1.6479,0;.1858,3.8835,0;.8301,3.1188,0;.8903,3.8233,0;-1.2835,3.2995,0;-.5187,3.9438,0;-1.2233,4.004,0;-1.4918,2.3826,0;

Duplicates ChEBI4962

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4962.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4962.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4962.sdf

Formula	C₁₄H₂₁NO
MW	219.33
InChIKey	ZKWQRKACMGTYMH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.59
logP	3.1418
PSA	33.12
MR	67.0628
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.64146
PM7_Total_Energy_ev	-2485.6753
PM7_Electronic_Energy_ev	-18087.55395
PM7_Dipole_Debye	4.12895
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.479
PM7_LUMO_Energy_ev	-0.11
PM7_COSMO_Area_square_ang	254.84
PM7_COSMO_Volue_cubic_ang	294.71
PM7_Electron_Affinity_ev	0.11
PM7_Ionization_Energy_ev	9.479
PM7_Energy_Gap_ev	9.369
PM7_Global_Hardness_ev	4.6845
PM7_Global_Softness_ev	0.21346995410395986
PM7_Chemical_Potential_ev	-4.7945
PM7_Electronigativity_ev	4.7945
PM7_Back_Donation_Energy_ev	-1.171125
PM7_Electrophilicity_ev	2.453541493222329
OPENEYE_Name	2-[(5~{S},8~{R})-2,5-dimethyl-5,6,7,8-tetrahydroquinolin-8-yl]propan-2-ol
SMILES	c1cc(nc2c1C(CCC2C(C)(C)O)C)C
Canonical_SMILES	Cc1ccc2c(n1)[C@@H](CC[C@@H]2C)C(O)(C)C
InChI	1/C14H21NO/c1-9-5-8-12(14(3,4)16)13-11(9)7-6-10(2)15-13/h6-7,9,12,16H,5,8H2,1-4H3
InChI_3D	1S/C14H21NO/c1-9-5-8-12(14(3,4)16)13-11(9)7-6-10(2)15-13/h6-7,9,12,16H,5,8H2,1-4H3/t9-,12+/m0/s1
AuxInfo	1/0/N:11,10,12,13,6,2,1,7,8,5,3,9,4,14,15,16/E:(3,4)/rA:37cCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;;s6;s3s6;s4s7;s5;s8;;;s9s12s13;s4d5;s14;s1;s2;s6;s6;s7;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s16;/rC:2.6039,-.5053,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;3.4848,1.0014,0;;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;4.3535,1.4968,0;1.5138,-1.2651,0;.508,3.5012,0;-.9011,3.6216,0;-.2568,2.8569,0;2.6125,1.5125,0;-1.0216,2.2126,0;2.6011,-1.0053,0;3.9121,-.2597,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9211,0;-.1729,1.4781,0;.55,-.8829,0;1.1928,1.9009,0;4.1058,1.9311,0;4.6012,1.0624,0;4.7878,1.7445,0;1.8967,-.9435,0;1.131,-1.5866,0;1.8354,-1.6479,0;.1858,3.8835,0;.8301,3.1188,0;.8903,3.8233,0;-1.2835,3.2995,0;-.5187,3.9438,0;-1.2233,4.004,0;-1.4918,2.3826,0;
Duplicates	ChEBI4962
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4962.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4962.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4962.sdf