CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05271_p0 (5386)

Formula C₁₉H₂₅NOS

MW 315.47

InChIKey KFQYTPMOWPVWEJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.95

logP 4.2657

PSA 51.71

MR 95.192

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -12.87832

PM7_Total_Energy_ev -3329.41431

PM7_Electronic_Energy_ev -26442.37063

PM7_Dipole_Debye 0.84595

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.681

PM7_LUMO_Energy_ev -0.304

PM7_COSMO_Area_square_ang 351.13

PM7_COSMO_Volue_cubic_ang 406.67

PM7_Electron_Affinity_ev 0.304

PM7_Ionization_Energy_ev 8.681

PM7_Energy_Gap_ev 8.377

PM7_Global_Hardness_ev 4.1885

PM7_Global_Softness_ev 0.2387489554733198

PM7_Chemical_Potential_ev -4.4925

PM7_Electronigativity_ev 4.4925

PM7_Back_Donation_Energy_ev -1.047125

PM7_Electrophilicity_ev 2.409282111734511

OPENEYE_Name (2~{S})-2-[propyl-[2-(2-thienyl)ethyl]amino]tetralin-5-ol

SMILES c1cc2c(c(c1)O)CCC(C2)N(CCc3cccs3)CCC

Canonical_SMILES CCCN([C@H]1CCc2c(C1)cccc2O)CCc1cccs1

InChI 1/C19H25NOS/c1-2-11-20(12-10-17-6-4-13-22-17)16-8-9-18-15(14-16)5-3-7-19(18)21/h3-7,13,16,21H,2,8-12,14H2,1H3

InChI_3D 1S/C19H25NOS/c1-2-11-20(12-10-17-6-4-13-22-17)16-8-9-18-15(14-16)5-3-7-19(18)21/h3-7,13,16,21H,2,8-12,14H2,1H3/t16-/m0/s1

AuxInfo 1/0/N:15,17,1,2,3,5,4,13,12,16,19,18,6,11,7,14,10,8,9,20,21,22/rA:47cCCCCCCCCCCCCCCCCCCCNOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;s2;d2;s3;d7;d4s8;d5;s7;s8;s12;s11s13;;s10;s15;s16;s17;s14s18s19;s9;s6s10;s1;s2;s3;s4;s5;s6;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s21;/rC:1.5922,5.433,0;;2.0578,4.5417,0;2.1264,6.2851,0;1.0015,0,0;-.3065,.9518,0;3.0629,4.511,0;3.5982,5.3624,0;3.1262,6.2458,0;1.3133,.9518,0;3.527,3.622,0;4.5975,5.3247,0;5.0693,4.4375,0;4.534,3.5861,0;6.3944,-.1357,0;2.2648,1.2595,0;5.6522,.5345,0;3.2163,1.5672,0;4.91,1.2047,0;4.1678,1.8749,0;3.657,7.0933,0;.5008,1.5426,0;1.0926,5.4526,0;-.2944,-.4041,0;1.7922,4.1181,0;1.8929,6.7272,0;1.2949,-.4049,0;-.7821,1.1061,0;3.0506,3.47,0;3.5951,3.1266,0;5.0732,5.4788,0;4.5288,5.82,0;5.4403,4.1023,0;5.4636,4.745,0;4.9972,3.3978,0;6.7295,.2354,0;6.0593,-.5068,0;6.7655,-.4707,0;2.4186,.7837,0;2.1109,1.7352,0;5.9873,.9056,0;5.3171,.1634,0;3.3701,1.0914,0;3.0624,2.0429,0;5.2451,1.5758,0;4.5749,.8336,0;4.1567,7.0753,0;

Duplicates DB05271_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05271_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05271_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05271_p0.sdf

Formula	C₁₉H₂₅NOS
MW	315.47
InChIKey	KFQYTPMOWPVWEJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.95
logP	4.2657
PSA	51.71
MR	95.192
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-12.87832
PM7_Total_Energy_ev	-3329.41431
PM7_Electronic_Energy_ev	-26442.37063
PM7_Dipole_Debye	0.84595
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.681
PM7_LUMO_Energy_ev	-0.304
PM7_COSMO_Area_square_ang	351.13
PM7_COSMO_Volue_cubic_ang	406.67
PM7_Electron_Affinity_ev	0.304
PM7_Ionization_Energy_ev	8.681
PM7_Energy_Gap_ev	8.377
PM7_Global_Hardness_ev	4.1885
PM7_Global_Softness_ev	0.2387489554733198
PM7_Chemical_Potential_ev	-4.4925
PM7_Electronigativity_ev	4.4925
PM7_Back_Donation_Energy_ev	-1.047125
PM7_Electrophilicity_ev	2.409282111734511
OPENEYE_Name	(2~{S})-2-[propyl-[2-(2-thienyl)ethyl]amino]tetralin-5-ol
SMILES	c1cc2c(c(c1)O)CCC(C2)N(CCc3cccs3)CCC
Canonical_SMILES	CCCN([C@H]1CCc2c(C1)cccc2O)CCc1cccs1
InChI	1/C19H25NOS/c1-2-11-20(12-10-17-6-4-13-22-17)16-8-9-18-15(14-16)5-3-7-19(18)21/h3-7,13,16,21H,2,8-12,14H2,1H3
InChI_3D	1S/C19H25NOS/c1-2-11-20(12-10-17-6-4-13-22-17)16-8-9-18-15(14-16)5-3-7-19(18)21/h3-7,13,16,21H,2,8-12,14H2,1H3/t16-/m0/s1
AuxInfo	1/0/N:15,17,1,2,3,5,4,13,12,16,19,18,6,11,7,14,10,8,9,20,21,22/rA:47cCCCCCCCCCCCCCCCCCCCNOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;s2;d2;s3;d7;d4s8;d5;s7;s8;s12;s11s13;;s10;s15;s16;s17;s14s18s19;s9;s6s10;s1;s2;s3;s4;s5;s6;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s21;/rC:1.5922,5.433,0;;2.0578,4.5417,0;2.1264,6.2851,0;1.0015,0,0;-.3065,.9518,0;3.0629,4.511,0;3.5982,5.3624,0;3.1262,6.2458,0;1.3133,.9518,0;3.527,3.622,0;4.5975,5.3247,0;5.0693,4.4375,0;4.534,3.5861,0;6.3944,-.1357,0;2.2648,1.2595,0;5.6522,.5345,0;3.2163,1.5672,0;4.91,1.2047,0;4.1678,1.8749,0;3.657,7.0933,0;.5008,1.5426,0;1.0926,5.4526,0;-.2944,-.4041,0;1.7922,4.1181,0;1.8929,6.7272,0;1.2949,-.4049,0;-.7821,1.1061,0;3.0506,3.47,0;3.5951,3.1266,0;5.0732,5.4788,0;4.5288,5.82,0;5.4403,4.1023,0;5.4636,4.745,0;4.9972,3.3978,0;6.7295,.2354,0;6.0593,-.5068,0;6.7655,-.4707,0;2.4186,.7837,0;2.1109,1.7352,0;5.9873,.9056,0;5.3171,.1634,0;3.3701,1.0914,0;3.0624,2.0429,0;5.2451,1.5758,0;4.5749,.8336,0;4.1567,7.0753,0;
Duplicates	DB05271_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05271_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05271_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05271_p0.sdf