CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16939_p0 (13224)

Formula C₁₇H₂₄N₂O₂S

MW 320.45

InChIKey QZNGFWQWWSECMG-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.92

logP 3.2942

PSA 78.6

MR 87.8959

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -11.22653

PM7_Total_Energy_ev -3549.9691

PM7_Electronic_Energy_ev -26896.4268

PM7_Dipole_Debye 3.47175

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.315

PM7_LUMO_Energy_ev -0.716

PM7_COSMO_Area_square_ang 360.92

PM7_COSMO_Volue_cubic_ang 402.23

PM7_Electron_Affinity_ev 0.716

PM7_Ionization_Energy_ev 9.315

PM7_Energy_Gap_ev 8.599

PM7_Global_Hardness_ev 4.2995

PM7_Global_Softness_ev 0.23258518432375858

PM7_Chemical_Potential_ev -5.0155

PM7_Electronigativity_ev 5.0155

PM7_Back_Donation_Energy_ev -1.074875

PM7_Electrophilicity_ev 2.9253680951273404

OPENEYE_Name 5-[(1~{R},2~{R})-2-(cyclopropylmethylamino)cyclopropyl]-~{N}-tetrahydropyran-4-yl-thiophene-3-carboxamide

SMILES c1c(csc1C2CC2NCC3CC3)C(=O)NC4CCOCC4

Canonical_SMILES O=C(c1csc(c1)[C@@H]1C[C@H]1NCC1CC1)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)/f/h19H

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)/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:46cCCCCCCCCCCCCCCCCCNNOOSHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;6.9664,-5.2881,0;7.2459,-4.328,0;-.8675,.4975,0;.8675,.4975,0;2.4974,-6.461,0;-.8675,1.5027,0;.8675,1.5027,0;2.0937,-5.5462,0;6.2725,-4.5654,0;;3.0899,-5.6531,0;4.8181,-5.5386,0;1.1236,-1.3417,0;3.987,-6.0948,0;-.2043,-2.4537,0;0,2.0104,0;2.7965,-3.9097,0;.7145,-4.2058,0;2.6871,-2.5538,0;7.415,-5.5089,0;6.6711,-5.6916,0;7.2134,-3.829,0;7.7429,-4.3824,0;-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;6.0712,-4.1077,0;-.321,-.3833,0;3.2291,-5.1729,0;5.0962,-5.9542,0;4.5401,-5.1231,0;1.6161,-1.2553,0;4.0201,-6.5937,0;

Duplicates DB16939_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16939_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16939_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16939_p0.sdf

Formula	C₁₇H₂₄N₂O₂S
MW	320.45
InChIKey	QZNGFWQWWSECMG-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.92
logP	3.2942
PSA	78.6
MR	87.8959
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-11.22653
PM7_Total_Energy_ev	-3549.9691
PM7_Electronic_Energy_ev	-26896.4268
PM7_Dipole_Debye	3.47175
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.315
PM7_LUMO_Energy_ev	-0.716
PM7_COSMO_Area_square_ang	360.92
PM7_COSMO_Volue_cubic_ang	402.23
PM7_Electron_Affinity_ev	0.716
PM7_Ionization_Energy_ev	9.315
PM7_Energy_Gap_ev	8.599
PM7_Global_Hardness_ev	4.2995
PM7_Global_Softness_ev	0.23258518432375858
PM7_Chemical_Potential_ev	-5.0155
PM7_Electronigativity_ev	5.0155
PM7_Back_Donation_Energy_ev	-1.074875
PM7_Electrophilicity_ev	2.9253680951273404
OPENEYE_Name	5-[(1~{R},2~{R})-2-(cyclopropylmethylamino)cyclopropyl]-~{N}-tetrahydropyran-4-yl-thiophene-3-carboxamide
SMILES	c1c(csc1C2CC2NCC3CC3)C(=O)NC4CCOCC4
Canonical_SMILES	O=C(c1csc(c1)[C@@H]1C[C@H]1NCC1CC1)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)/f/h19H
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)/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:46cCCCCCCCCCCCCCCCCCNNOOSHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;6.9664,-5.2881,0;7.2459,-4.328,0;-.8675,.4975,0;.8675,.4975,0;2.4974,-6.461,0;-.8675,1.5027,0;.8675,1.5027,0;2.0937,-5.5462,0;6.2725,-4.5654,0;;3.0899,-5.6531,0;4.8181,-5.5386,0;1.1236,-1.3417,0;3.987,-6.0948,0;-.2043,-2.4537,0;0,2.0104,0;2.7965,-3.9097,0;.7145,-4.2058,0;2.6871,-2.5538,0;7.415,-5.5089,0;6.6711,-5.6916,0;7.2134,-3.829,0;7.7429,-4.3824,0;-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;6.0712,-4.1077,0;-.321,-.3833,0;3.2291,-5.1729,0;5.0962,-5.9542,0;4.5401,-5.1231,0;1.6161,-1.2553,0;4.0201,-6.5937,0;
Duplicates	DB16939_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16939_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16939_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16939_p0.sdf