CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13448_p0 (11194)

Formula C₂₁H₂₇NO₃S₂

MW 405.57

InChIKey AMHPTVWBZSYFSS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.59

logP 4.178

PSA 106.25

MR 113.986

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.88289

PM7_Total_Energy_ev -4366.437

PM7_Electronic_Energy_ev -39035.53135

PM7_Dipole_Debye 1.0111

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.199

PM7_LUMO_Energy_ev -0.618

PM7_COSMO_Area_square_ang 384.39

PM7_COSMO_Volue_cubic_ang 488.2

PM7_Electron_Affinity_ev 0.618

PM7_Ionization_Energy_ev 8.199

PM7_Energy_Gap_ev 7.581

PM7_Global_Hardness_ev 3.7905

PM7_Global_Softness_ev 0.2638174383326738

PM7_Chemical_Potential_ev -4.4085

PM7_Electronigativity_ev 4.4085

PM7_Back_Donation_Energy_ev -0.947625

PM7_Electrophilicity_ev 2.563629105658884

OPENEYE_Name [(1~{R},3~{R},5~{S},9~{S})-6,6,9-trimethyl-9-azabicyclo[3.3.1]nonan-3-yl] 2-hydroxy-2,2-bis(2-thienyl)acetate

SMILES c1cc(sc1)C(c2cccs2)(C(=O)OC3CC4CCC(C(C3)N4C)(C)C)O

Canonical_SMILES CN1[C@@H]2CCC([C@@H]1C[C@@H](C2)OC(=O)C(c1cccs1)(c1cccs1)O)(C)C

InChI 1/C21H27NO3S2/c1-20(2)9-8-14-12-15(13-16(20)22(14)3)25-19(23)21(24,17-6-4-10-26-17)18-7-5-11-27-18/h4-7,10-11,14-16,24H,8-9,12-13H2,1-3H3

InChI_3D 1S/C21H27NO3S2/c1-20(2)9-8-14-12-15(13-16(20)22(14)3)25-19(23)21(24,17-6-4-10-26-17)18-7-5-11-27-18/h4-7,10-11,14-16,24H,8-9,12-13H2,1-3H3/t14-,15-,16+/m1/s1

AuxInfo 1/0/N:18,19,20,1,2,3,4,10,11,5,6,12,13,14,16,15,7,8,9,17,21,22,23,24,25,26,27/E:(1,2)(4,5)(6,7)(10,11)(17,18)(26,27)/rA:54cCCCCCCCCCCCCCCCCCCCCCNOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;d1;d2;d3;d4;;;s10;;;s10s12;s13;s12s13;s11s15;s17;s17;;s7s8s9;s14s15s20;d9;s21;s9s16;s5s7;s6s8;s1;s2;s3;s4;s5;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s24;/rC:-4.5398,-3.6934,0;-7.7133,.2797,0;-5.3753,-3.1411,0;-7.3593,-.6572,0;-3.7593,-3.0684,0;-6.9312,.9028,0;-5.1106,-2.1752,0;-6.3588,-.6125,0;-4.9533,-.7698,0;-.4065,.9296,0;;-2.2848,.9024,0;-2.2483,-.9718,0;-1.3533,1.3042,0;-1.2989,-1.3396,0;-2.6548,-.0422,0;-.3714,-.9285,0;1.3671,-1.1286,0;-.1076,-2.6585,0;.784,.0107,0;-5.7347,-1.3938,0;-.9657,-.0215,0;-5.1031,.219,0;-6.516,-2.0179,0;-4.0222,-1.1344,0;-4.107,-2.1304,0;-6.0932,.3564,0;-4.517,-4.1929,0;-8.1954,.4123,0;-5.8433,-3.3171,0;-7.6344,-1.0748,0;-3.2774,-3.2019,0;-6.9549,1.4022,0;-.3497,1.4264,0;.0879,1.0039,0;.3914,.3111,0;.4011,-.2985,0;-2.7816,.9589,0;-2.3581,1.397,0;-2.3027,-1.4688,0;-2.7426,-1.0473,0;-1.3609,1.8041,0;-1.287,-1.8395,0;-3.0573,.2544,0;1.4243,-.6319,0;1.8638,-1.1858,0;1.3099,-1.6253,0;-.6019,-2.7339,0;.3867,-2.5831,0;-.0323,-3.1528,0;.7932,-.4892,0;.7748,.5107,0;1.2839,.0199,0;-6.9816,-1.8356,0;

Duplicates DB13448_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13448_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13448_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13448_p0.sdf

Formula	C₂₁H₂₇NO₃S₂
MW	405.57
InChIKey	AMHPTVWBZSYFSS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.59
logP	4.178
PSA	106.25
MR	113.986
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.88289
PM7_Total_Energy_ev	-4366.437
PM7_Electronic_Energy_ev	-39035.53135
PM7_Dipole_Debye	1.0111
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.199
PM7_LUMO_Energy_ev	-0.618
PM7_COSMO_Area_square_ang	384.39
PM7_COSMO_Volue_cubic_ang	488.2
PM7_Electron_Affinity_ev	0.618
PM7_Ionization_Energy_ev	8.199
PM7_Energy_Gap_ev	7.581
PM7_Global_Hardness_ev	3.7905
PM7_Global_Softness_ev	0.2638174383326738
PM7_Chemical_Potential_ev	-4.4085
PM7_Electronigativity_ev	4.4085
PM7_Back_Donation_Energy_ev	-0.947625
PM7_Electrophilicity_ev	2.563629105658884
OPENEYE_Name	[(1~{R},3~{R},5~{S},9~{S})-6,6,9-trimethyl-9-azabicyclo[3.3.1]nonan-3-yl] 2-hydroxy-2,2-bis(2-thienyl)acetate
SMILES	c1cc(sc1)C(c2cccs2)(C(=O)OC3CC4CCC(C(C3)N4C)(C)C)O
Canonical_SMILES	CN1[C@@H]2CCC([C@@H]1C[C@@H](C2)OC(=O)C(c1cccs1)(c1cccs1)O)(C)C
InChI	1/C21H27NO3S2/c1-20(2)9-8-14-12-15(13-16(20)22(14)3)25-19(23)21(24,17-6-4-10-26-17)18-7-5-11-27-18/h4-7,10-11,14-16,24H,8-9,12-13H2,1-3H3
InChI_3D	1S/C21H27NO3S2/c1-20(2)9-8-14-12-15(13-16(20)22(14)3)25-19(23)21(24,17-6-4-10-26-17)18-7-5-11-27-18/h4-7,10-11,14-16,24H,8-9,12-13H2,1-3H3/t14-,15-,16+/m1/s1
AuxInfo	1/0/N:18,19,20,1,2,3,4,10,11,5,6,12,13,14,16,15,7,8,9,17,21,22,23,24,25,26,27/E:(1,2)(4,5)(6,7)(10,11)(17,18)(26,27)/rA:54cCCCCCCCCCCCCCCCCCCCCCNOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;d1;d2;d3;d4;;;s10;;;s10s12;s13;s12s13;s11s15;s17;s17;;s7s8s9;s14s15s20;d9;s21;s9s16;s5s7;s6s8;s1;s2;s3;s4;s5;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s24;/rC:-4.5398,-3.6934,0;-7.7133,.2797,0;-5.3753,-3.1411,0;-7.3593,-.6572,0;-3.7593,-3.0684,0;-6.9312,.9028,0;-5.1106,-2.1752,0;-6.3588,-.6125,0;-4.9533,-.7698,0;-.4065,.9296,0;;-2.2848,.9024,0;-2.2483,-.9718,0;-1.3533,1.3042,0;-1.2989,-1.3396,0;-2.6548,-.0422,0;-.3714,-.9285,0;1.3671,-1.1286,0;-.1076,-2.6585,0;.784,.0107,0;-5.7347,-1.3938,0;-.9657,-.0215,0;-5.1031,.219,0;-6.516,-2.0179,0;-4.0222,-1.1344,0;-4.107,-2.1304,0;-6.0932,.3564,0;-4.517,-4.1929,0;-8.1954,.4123,0;-5.8433,-3.3171,0;-7.6344,-1.0748,0;-3.2774,-3.2019,0;-6.9549,1.4022,0;-.3497,1.4264,0;.0879,1.0039,0;.3914,.3111,0;.4011,-.2985,0;-2.7816,.9589,0;-2.3581,1.397,0;-2.3027,-1.4688,0;-2.7426,-1.0473,0;-1.3609,1.8041,0;-1.287,-1.8395,0;-3.0573,.2544,0;1.4243,-.6319,0;1.8638,-1.1858,0;1.3099,-1.6253,0;-.6019,-2.7339,0;.3867,-2.5831,0;-.0323,-3.1528,0;.7932,-.4892,0;.7748,.5107,0;1.2839,.0199,0;-6.9816,-1.8356,0;
Duplicates	DB13448_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13448_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13448_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13448_p0.sdf