CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188631_s0_p0 (102939)

Formula C₁₅H₁₉NOS

MW 261.38

InChIKey FVFKXJFOAPEKPV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.09

logP 3.3036

PSA 51.71

MR 77.0578

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 7.85896

PM7_Total_Energy_ev -2756.22793

PM7_Electronic_Energy_ev -19498.75884

PM7_Dipole_Debye 2.96397

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.914

PM7_LUMO_Energy_ev -0.284

PM7_COSMO_Area_square_ang 287.76

PM7_COSMO_Volue_cubic_ang 341.47

PM7_Electron_Affinity_ev 0.284

PM7_Ionization_Energy_ev 8.914

PM7_Energy_Gap_ev 8.63

PM7_Global_Hardness_ev 4.315

PM7_Global_Softness_ev 0.23174971031286212

PM7_Chemical_Potential_ev -4.599

PM7_Electronigativity_ev 4.599

PM7_Back_Donation_Energy_ev -1.07875

PM7_Electrophilicity_ev 2.450846002317497

OPENEYE_Name (1~{S})-3-[benzyl(methyl)amino]-1-(2-thienyl)propan-1-ol

SMILES c1ccc(cc1)CN(C)CCC(c2cccs2)O

Canonical_SMILES CN(Cc1ccccc1)CC[C@@H](c1cccs1)O

InChI 1/C15H19NOS/c1-16(12-13-6-3-2-4-7-13)10-9-14(17)15-8-5-11-18-15/h2-8,11,14,17H,9-10,12H2,1H3

InChI_3D 1S/C15H19NOS/c1-16(12-13-6-3-2-4-7-13)10-9-14(17)15-8-5-11-18-15/h2-8,11,14,17H,9-10,12H2,1H3/t14-/m0/s1

AuxInfo 1/0/N:11,1,2,3,4,5,6,7,13,14,8,12,9,15,10,16,17,18/E:(3,4)(6,7)/rA:37cCCCCCCCCCCCCCCCNOSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;s4;d4;d5s6;d7;;s9;;s13;s10s13;s11s12s14;s15;s8s10;s1;s2;s3;s4;s5;s6;s7;s8;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s17;/rC:-2.5799,4.9533,0;-2.2749,4.0008,0;-1.9118,5.6974,0;;-1.292,3.7905,0;-.9289,5.4871,0;1.0015,0,0;-.3065,.9518,0;-.614,4.5325,0;1.3133,.9518,0;2.0119,4.8562,0;.3639,4.3232,0;1.9571,2.211,0;1.6494,3.1625,0;2.2648,1.2595,0;1.3417,4.1139,0;3.2163,1.5672,0;.5008,1.5426,0;-3.0688,5.0579,0;-2.6105,3.6302,0;-2.0663,6.1729,0;-.2944,-.4041,0;-1.1395,3.3143,0;-.5949,5.8591,0;1.2949,-.4049,0;-.7821,1.1061,0;2.383,4.5211,0;1.6408,5.1912,0;2.347,5.2273,0;.2592,3.8343,0;.4685,4.8122,0;1.4814,2.0571,0;2.4328,2.3648,0;2.1252,3.3163,0;1.1737,3.0086,0;2.4186,.7837,0;3.5874,1.2321,0;

Duplicates ChEBI188631_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188631_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188631_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188631_s0_p0.sdf

Formula	C₁₅H₁₉NOS
MW	261.38
InChIKey	FVFKXJFOAPEKPV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.09
logP	3.3036
PSA	51.71
MR	77.0578
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	7.85896
PM7_Total_Energy_ev	-2756.22793
PM7_Electronic_Energy_ev	-19498.75884
PM7_Dipole_Debye	2.96397
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.914
PM7_LUMO_Energy_ev	-0.284
PM7_COSMO_Area_square_ang	287.76
PM7_COSMO_Volue_cubic_ang	341.47
PM7_Electron_Affinity_ev	0.284
PM7_Ionization_Energy_ev	8.914
PM7_Energy_Gap_ev	8.63
PM7_Global_Hardness_ev	4.315
PM7_Global_Softness_ev	0.23174971031286212
PM7_Chemical_Potential_ev	-4.599
PM7_Electronigativity_ev	4.599
PM7_Back_Donation_Energy_ev	-1.07875
PM7_Electrophilicity_ev	2.450846002317497
OPENEYE_Name	(1~{S})-3-[benzyl(methyl)amino]-1-(2-thienyl)propan-1-ol
SMILES	c1ccc(cc1)CN(C)CCC(c2cccs2)O
Canonical_SMILES	CN(Cc1ccccc1)CC[C@@H](c1cccs1)O
InChI	1/C15H19NOS/c1-16(12-13-6-3-2-4-7-13)10-9-14(17)15-8-5-11-18-15/h2-8,11,14,17H,9-10,12H2,1H3
InChI_3D	1S/C15H19NOS/c1-16(12-13-6-3-2-4-7-13)10-9-14(17)15-8-5-11-18-15/h2-8,11,14,17H,9-10,12H2,1H3/t14-/m0/s1
AuxInfo	1/0/N:11,1,2,3,4,5,6,7,13,14,8,12,9,15,10,16,17,18/E:(3,4)(6,7)/rA:37cCCCCCCCCCCCCCCCNOSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;s4;d4;d5s6;d7;;s9;;s13;s10s13;s11s12s14;s15;s8s10;s1;s2;s3;s4;s5;s6;s7;s8;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s17;/rC:-2.5799,4.9533,0;-2.2749,4.0008,0;-1.9118,5.6974,0;;-1.292,3.7905,0;-.9289,5.4871,0;1.0015,0,0;-.3065,.9518,0;-.614,4.5325,0;1.3133,.9518,0;2.0119,4.8562,0;.3639,4.3232,0;1.9571,2.211,0;1.6494,3.1625,0;2.2648,1.2595,0;1.3417,4.1139,0;3.2163,1.5672,0;.5008,1.5426,0;-3.0688,5.0579,0;-2.6105,3.6302,0;-2.0663,6.1729,0;-.2944,-.4041,0;-1.1395,3.3143,0;-.5949,5.8591,0;1.2949,-.4049,0;-.7821,1.1061,0;2.383,4.5211,0;1.6408,5.1912,0;2.347,5.2273,0;.2592,3.8343,0;.4685,4.8122,0;1.4814,2.0571,0;2.4328,2.3648,0;2.1252,3.3163,0;1.1737,3.0086,0;2.4186,.7837,0;3.5874,1.2321,0;
Duplicates	ChEBI188631_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188631_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188631_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188631_s0_p0.sdf