CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13666_m1_s0 (11439)

Formula C₁₈H₂₄NO₂S

MW 318.45

InChIKey HJDYAOBDPZQHOD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.41

logP 2.8097

PSA 57.7

MR 95.3048

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 111.61825

PM7_Total_Energy_ev -3481.02418

PM7_Electronic_Energy_ev -28356.95987

PM7_Dipole_Debye 9.97792

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.678

PM7_LUMO_Energy_ev -3.903

PM7_COSMO_Area_square_ang 325.09

PM7_COSMO_Volue_cubic_ang 401.9

PM7_Electron_Affinity_ev 3.903

PM7_Ionization_Energy_ev 11.678

PM7_Energy_Gap_ev 7.775

PM7_Global_Hardness_ev 3.8875

PM7_Global_Softness_ev 0.2572347266881029

PM7_Chemical_Potential_ev -7.7905

PM7_Electronigativity_ev 7.7905

PM7_Back_Donation_Energy_ev -0.971875

PM7_Electrophilicity_ev 7.806030900321543

OPENEYE_Name (1~{R})-3-(4-methylmorpholin-4-ium-4-yl)-1-phenyl-1-(2-thienyl)propan-1-ol

SMILES c1ccc(cc1)C(c2cccs2)(CC[N+]3(CCOCC3)C)O

Canonical_SMILES C[N+]1(CCOCC1)CC[C@](c1cccs1)(c1ccccc1)O

InChI 1/C18H24NO2S/c1-19(11-13-21-14-12-19)10-9-18(20,17-8-5-15-22-17)16-6-3-2-4-7-16/h2-8,15,20H,9-14H2,1H3/q+1

InChI_3D 1S/C18H24NO2S/c1-19(11-13-21-14-12-19)10-9-18(20,17-8-5-15-22-17)16-6-3-2-4-7-16/h2-8,15,20H,9-14H2,1H3/q+1/t18-/m1/s1

AuxInfo 1/0/N:15,1,2,3,4,5,6,7,16,17,11,12,13,14,8,9,10,18,19,21,20,22/E:(3,4)(6,7)(11,12)(13,14)/CRV:19+1/rA:46cCCCCCCCCCCCCCCCCCCN+OOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;s4;d4;d5s6;d7;;;s11;s12;;;s16;s9s10s16;s11s12s15s17;s13s14;s18;s8s10;s1;s2;s3;s4;s5;s6;s7;s8;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s17;s17;s21;/rC:.3922,-5.7868,0;.2166,-4.8023,0;1.3306,-6.1325,0;5.5464,-2.1246,0;.9873,-4.157,0;2.1012,-5.4871,0;5.0137,-2.9727,0;4.9035,-1.3588,0;1.9335,-4.4961,0;4.0418,-2.7305,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.2255,-1.2642,0;2.6331,-2.6058,0;1.9911,-1.8392,0;3.2752,-3.3725,0;.8675,-.4975,0;.8675,1.5129,0;3.9172,-4.1392,0;3.9737,-1.7282,0;.0089,-6.1079,0;-.2533,-4.6316,0;1.4162,-6.6251,0;6.0452,-2.0903,0;.8995,-3.6647,0;2.5704,-5.66,0;5.2004,-3.4365,0;5.0258,-.874,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;.6088,-1.5852,0;-.0956,-1.6475,0;-.1579,-.9431,0;3.0165,-2.2848,0;2.2498,-2.9269,0;1.6077,-2.1602,0;2.3744,-1.5181,0;4.4097,-4.0528,0;

Duplicates DB13666_m1_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13666_m1_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13666_m1_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13666_m1_s0.sdf

Formula	C₁₈H₂₄NO₂S
MW	318.45
InChIKey	HJDYAOBDPZQHOD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.41
logP	2.8097
PSA	57.7
MR	95.3048
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	111.61825
PM7_Total_Energy_ev	-3481.02418
PM7_Electronic_Energy_ev	-28356.95987
PM7_Dipole_Debye	9.97792
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.678
PM7_LUMO_Energy_ev	-3.903
PM7_COSMO_Area_square_ang	325.09
PM7_COSMO_Volue_cubic_ang	401.9
PM7_Electron_Affinity_ev	3.903
PM7_Ionization_Energy_ev	11.678
PM7_Energy_Gap_ev	7.775
PM7_Global_Hardness_ev	3.8875
PM7_Global_Softness_ev	0.2572347266881029
PM7_Chemical_Potential_ev	-7.7905
PM7_Electronigativity_ev	7.7905
PM7_Back_Donation_Energy_ev	-0.971875
PM7_Electrophilicity_ev	7.806030900321543
OPENEYE_Name	(1~{R})-3-(4-methylmorpholin-4-ium-4-yl)-1-phenyl-1-(2-thienyl)propan-1-ol
SMILES	c1ccc(cc1)C(c2cccs2)(CC[N+]3(CCOCC3)C)O
Canonical_SMILES	C[N+]1(CCOCC1)CC[C@](c1cccs1)(c1ccccc1)O
InChI	1/C18H24NO2S/c1-19(11-13-21-14-12-19)10-9-18(20,17-8-5-15-22-17)16-6-3-2-4-7-16/h2-8,15,20H,9-14H2,1H3/q+1
InChI_3D	1S/C18H24NO2S/c1-19(11-13-21-14-12-19)10-9-18(20,17-8-5-15-22-17)16-6-3-2-4-7-16/h2-8,15,20H,9-14H2,1H3/q+1/t18-/m1/s1
AuxInfo	1/0/N:15,1,2,3,4,5,6,7,16,17,11,12,13,14,8,9,10,18,19,21,20,22/E:(3,4)(6,7)(11,12)(13,14)/CRV:19+1/rA:46cCCCCCCCCCCCCCCCCCCN+OOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;s4;d4;d5s6;d7;;;s11;s12;;;s16;s9s10s16;s11s12s15s17;s13s14;s18;s8s10;s1;s2;s3;s4;s5;s6;s7;s8;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s17;s17;s21;/rC:.3922,-5.7868,0;.2166,-4.8023,0;1.3306,-6.1325,0;5.5464,-2.1246,0;.9873,-4.157,0;2.1012,-5.4871,0;5.0137,-2.9727,0;4.9035,-1.3588,0;1.9335,-4.4961,0;4.0418,-2.7305,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.2255,-1.2642,0;2.6331,-2.6058,0;1.9911,-1.8392,0;3.2752,-3.3725,0;.8675,-.4975,0;.8675,1.5129,0;3.9172,-4.1392,0;3.9737,-1.7282,0;.0089,-6.1079,0;-.2533,-4.6316,0;1.4162,-6.6251,0;6.0452,-2.0903,0;.8995,-3.6647,0;2.5704,-5.66,0;5.2004,-3.4365,0;5.0258,-.874,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;.6088,-1.5852,0;-.0956,-1.6475,0;-.1579,-.9431,0;3.0165,-2.2848,0;2.2498,-2.9269,0;1.6077,-2.1602,0;2.3744,-1.5181,0;4.4097,-4.0528,0;
Duplicates	DB13666_m1_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13666_m1_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13666_m1_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13666_m1_s0.sdf