CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16939_p7 (13225)

Formula C₁₇H₂₅N₂O₂S

MW 321.46

InChIKey QZNGFWQWWSECMG-KRAYLFCANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.92

logP 1.8771

PSA 83.18

MR 89.1536

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 134.4596

PM7_Total_Energy_ev -3556.99705

PM7_Electronic_Energy_ev -26584.82611

PM7_Dipole_Debye 23.2656

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.482

PM7_LUMO_Energy_ev -3.868

PM7_COSMO_Area_square_ang 363.44

PM7_COSMO_Volue_cubic_ang 408.08

PM7_Electron_Affinity_ev 3.868

PM7_Ionization_Energy_ev 11.482

PM7_Energy_Gap_ev 7.614

PM7_Global_Hardness_ev 3.807

PM7_Global_Softness_ev 0.2626740215392698

PM7_Chemical_Potential_ev -7.675

PM7_Electronigativity_ev 7.675

PM7_Back_Donation_Energy_ev -0.95175

PM7_Electrophilicity_ev 7.736488705017074

OPENEYE_Name cyclopropylmethyl-[(1~{R},2~{R})-2-[4-(tetrahydropyran-4-ylcarbamoyl)-2-thienyl]cyclopropyl]ammonium

SMILES c1c(csc1C2CC2[NH2+]CC3CC3)C(=O)NC4CCOCC4

Canonical_SMILES O=C(c1csc(c1)[C@@H]1C[C@H]1[NH2+]CC1CC1)NC1CCOCC1

InChI 1/C17H24N2O2S/c20-17(19-13-3-5-21-6-4-13)12-7-16(22-10-12)14-8-15(14)18-9-11-1-2-11/h7,10-11,13-15,18H,1-6,8-9H2,(H,19,20)/p+1/fC17H25N2O2S/h18-19H/q+1

InChI_3D 1S/C17H24N2O2S/c20-17(19-13-3-5-21-6-4-13)12-7-16(22-10-12)14-8-15(14)18-9-11-1-2-11/h7,10-11,13-15,18H,1-6,8-9H2,(H,19,20)/p+1/t14-,15-/m1/s1

AuxInfo 1/1/N:6,7,8,9,11,12,1,10,17,2,14,3,15,13,16,4,5,19,18,20,21,22/E:(1,2)(3,4)(5,6)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCNN+OOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1d2;d1;s3;;s6;;;;s8;s9;s4s10;s6s7;s8s9;s10s13;s14;s5s15;s16s17;d5;s11s12;s2s4;s1;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s17;s18;s19;s19;/rC:1.1783,-4.0189,0;2.4218,-2.9776,0;1.4227,-3.0477,0;2.0265,-4.5484,0;.7807,-2.281,0;7.7196,-6.8327,0;8.1233,-7.7475,0;-.8675,.4975,0;.8675,.4975,0;2.4974,-6.461,0;-.8675,1.5027,0;.8675,1.5027,0;2.0937,-5.5462,0;7.1272,-7.6406,0;;3.0899,-5.6531,0;5.5571,-6.8677,0;1.1236,-1.3417,0;4.6599,-6.426,0;-.2043,-2.4537,0;0,2.0104,0;2.7965,-3.9097,0;.7145,-4.2058,0;2.6871,-2.5538,0;8.1352,-6.5546,0;7.3737,-6.4716,0;8.1569,-8.2464,0;8.6088,-7.628,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;2.0819,-6.7391,0;2.8433,-6.8221,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.6082,-5.6657,0;6.9879,-8.1208,0;-.321,-.3833,0;3.2291,-5.1729,0;5.7779,-6.4191,0;5.3363,-7.3163,0;1.6161,-1.2553,0;4.4391,-6.8746,0;4.8808,-5.9774,0;

Duplicates DB16939_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16939_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16939_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16939_p7.sdf

Formula	C₁₇H₂₅N₂O₂S
MW	321.46
InChIKey	QZNGFWQWWSECMG-KRAYLFCANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.92
logP	1.8771
PSA	83.18
MR	89.1536
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	134.4596
PM7_Total_Energy_ev	-3556.99705
PM7_Electronic_Energy_ev	-26584.82611
PM7_Dipole_Debye	23.2656
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.482
PM7_LUMO_Energy_ev	-3.868
PM7_COSMO_Area_square_ang	363.44
PM7_COSMO_Volue_cubic_ang	408.08
PM7_Electron_Affinity_ev	3.868
PM7_Ionization_Energy_ev	11.482
PM7_Energy_Gap_ev	7.614
PM7_Global_Hardness_ev	3.807
PM7_Global_Softness_ev	0.2626740215392698
PM7_Chemical_Potential_ev	-7.675
PM7_Electronigativity_ev	7.675
PM7_Back_Donation_Energy_ev	-0.95175
PM7_Electrophilicity_ev	7.736488705017074
OPENEYE_Name	cyclopropylmethyl-[(1~{R},2~{R})-2-[4-(tetrahydropyran-4-ylcarbamoyl)-2-thienyl]cyclopropyl]ammonium
SMILES	c1c(csc1C2CC2[NH2+]CC3CC3)C(=O)NC4CCOCC4
Canonical_SMILES	O=C(c1csc(c1)[C@@H]1C[C@H]1[NH2+]CC1CC1)NC1CCOCC1
InChI	1/C17H24N2O2S/c20-17(19-13-3-5-21-6-4-13)12-7-16(22-10-12)14-8-15(14)18-9-11-1-2-11/h7,10-11,13-15,18H,1-6,8-9H2,(H,19,20)/p+1/fC17H25N2O2S/h18-19H/q+1
InChI_3D	1S/C17H24N2O2S/c20-17(19-13-3-5-21-6-4-13)12-7-16(22-10-12)14-8-15(14)18-9-11-1-2-11/h7,10-11,13-15,18H,1-6,8-9H2,(H,19,20)/p+1/t14-,15-/m1/s1
AuxInfo	1/1/N:6,7,8,9,11,12,1,10,17,2,14,3,15,13,16,4,5,19,18,20,21,22/E:(1,2)(3,4)(5,6)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCNN+OOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1d2;d1;s3;;s6;;;;s8;s9;s4s10;s6s7;s8s9;s10s13;s14;s5s15;s16s17;d5;s11s12;s2s4;s1;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s17;s18;s19;s19;/rC:1.1783,-4.0189,0;2.4218,-2.9776,0;1.4227,-3.0477,0;2.0265,-4.5484,0;.7807,-2.281,0;7.7196,-6.8327,0;8.1233,-7.7475,0;-.8675,.4975,0;.8675,.4975,0;2.4974,-6.461,0;-.8675,1.5027,0;.8675,1.5027,0;2.0937,-5.5462,0;7.1272,-7.6406,0;;3.0899,-5.6531,0;5.5571,-6.8677,0;1.1236,-1.3417,0;4.6599,-6.426,0;-.2043,-2.4537,0;0,2.0104,0;2.7965,-3.9097,0;.7145,-4.2058,0;2.6871,-2.5538,0;8.1352,-6.5546,0;7.3737,-6.4716,0;8.1569,-8.2464,0;8.6088,-7.628,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;2.0819,-6.7391,0;2.8433,-6.8221,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.6082,-5.6657,0;6.9879,-8.1208,0;-.321,-.3833,0;3.2291,-5.1729,0;5.7779,-6.4191,0;5.3363,-7.3163,0;1.6161,-1.2553,0;4.4391,-6.8746,0;4.8808,-5.9774,0;
Duplicates	DB16939_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16939_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16939_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16939_p7.sdf