CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8463_s0_p0 (3812)

Formula C₁₅H₁₉NO

MW 229.32

InChIKey HRSANNODOVBCST-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.87

logP 3.2621

PSA 32.26

MR 72.1055

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -14.1659

PM7_Total_Energy_ev -2580.19011

PM7_Electronic_Energy_ev -17320.68935

PM7_Dipole_Debye 3.60106

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.632

PM7_LUMO_Energy_ev -0.69

PM7_COSMO_Area_square_ang 281.31

PM7_COSMO_Volue_cubic_ang 300.83

PM7_Electron_Affinity_ev 0.69

PM7_Ionization_Energy_ev 8.632

PM7_Energy_Gap_ev 7.942

PM7_Global_Hardness_ev 3.971

PM7_Global_Softness_ev 0.2518257365902795

PM7_Chemical_Potential_ev -4.661

PM7_Electronigativity_ev 4.661

PM7_Back_Donation_Energy_ev -0.99275

PM7_Electrophilicity_ev 2.7354471165953163

OPENEYE_Name (1~{S})-2-(isopropylamino)-1-(2-naphthyl)ethanol

SMILES c1ccc2cc(ccc2c1)C(CNC(C)C)O

Canonical_SMILES CC(NC[C@H](c1ccc2c(c1)cccc2)O)C

InChI 1/C15H19NO/c1-11(2)16-10-15(17)14-8-7-12-5-3-4-6-13(12)9-14/h3-9,11,15-17H,10H2,1-2H3

InChI_3D 1S/C15H19NO/c1-11(2)16-10-15(17)14-8-7-12-5-3-4-6-13(12)9-14/h3-9,11,15-17H,10H2,1-2H3/t15-/m1/s1

AuxInfo 1/0/N:11,12,1,2,3,4,5,6,7,13,15,8,9,10,14,16,17/E:(1,2)/rA:36cCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3s5;d4s7s8;s6d7;;;;s10s13;s11s12;s13s15;s14;s1;s2;s3;s4;s5;s6;s7;s11;s11;s11;s12;s12;s12;s13;s13;s14;s15;s16;s17;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4748,.0022,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;3.4735,1.0079,0;7.4371,2.875,0;6.4376,1.1427,0;5.2053,2.0084,0;4.3394,1.5081,0;6.9373,2.0088,0;6.0712,2.5086,0;3.8392,2.374,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9078,-.2479,0;2.5999,2.0124,0;7.8702,2.6251,0;7.004,3.1249,0;7.687,3.3081,0;6.0045,1.3926,0;6.8706,.8928,0;6.1877,.7096,0;4.9552,2.4413,0;5.4554,1.5754,0;4.5895,1.0752,0;7.3704,1.759,0;6.071,3.0086,0;4.089,2.8071,0;

Duplicates ChEBI8463_s0_p0;ChEBI82525_m1_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8463_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8463_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8463_s0_p0.sdf

Formula	C₁₅H₁₉NO
MW	229.32
InChIKey	HRSANNODOVBCST-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.87
logP	3.2621
PSA	32.26
MR	72.1055
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-14.1659
PM7_Total_Energy_ev	-2580.19011
PM7_Electronic_Energy_ev	-17320.68935
PM7_Dipole_Debye	3.60106
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.632
PM7_LUMO_Energy_ev	-0.69
PM7_COSMO_Area_square_ang	281.31
PM7_COSMO_Volue_cubic_ang	300.83
PM7_Electron_Affinity_ev	0.69
PM7_Ionization_Energy_ev	8.632
PM7_Energy_Gap_ev	7.942
PM7_Global_Hardness_ev	3.971
PM7_Global_Softness_ev	0.2518257365902795
PM7_Chemical_Potential_ev	-4.661
PM7_Electronigativity_ev	4.661
PM7_Back_Donation_Energy_ev	-0.99275
PM7_Electrophilicity_ev	2.7354471165953163
OPENEYE_Name	(1~{S})-2-(isopropylamino)-1-(2-naphthyl)ethanol
SMILES	c1ccc2cc(ccc2c1)C(CNC(C)C)O
Canonical_SMILES	CC(NC[C@H](c1ccc2c(c1)cccc2)O)C
InChI	1/C15H19NO/c1-11(2)16-10-15(17)14-8-7-12-5-3-4-6-13(12)9-14/h3-9,11,15-17H,10H2,1-2H3
InChI_3D	1S/C15H19NO/c1-11(2)16-10-15(17)14-8-7-12-5-3-4-6-13(12)9-14/h3-9,11,15-17H,10H2,1-2H3/t15-/m1/s1
AuxInfo	1/0/N:11,12,1,2,3,4,5,6,7,13,15,8,9,10,14,16,17/E:(1,2)/rA:36cCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3s5;d4s7s8;s6d7;;;;s10s13;s11s12;s13s15;s14;s1;s2;s3;s4;s5;s6;s7;s11;s11;s11;s12;s12;s12;s13;s13;s14;s15;s16;s17;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4748,.0022,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;3.4735,1.0079,0;7.4371,2.875,0;6.4376,1.1427,0;5.2053,2.0084,0;4.3394,1.5081,0;6.9373,2.0088,0;6.0712,2.5086,0;3.8392,2.374,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9078,-.2479,0;2.5999,2.0124,0;7.8702,2.6251,0;7.004,3.1249,0;7.687,3.3081,0;6.0045,1.3926,0;6.8706,.8928,0;6.1877,.7096,0;4.9552,2.4413,0;5.4554,1.5754,0;4.5895,1.0752,0;7.3704,1.759,0;6.071,3.0086,0;4.089,2.8071,0;
Duplicates	ChEBI8463_s0_p0;ChEBI82525_m1_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8463_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8463_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8463_s0_p0.sdf