CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188650_s0 (102959)

Formula C₁₇H₁₈N₂O₂S

MW 314.4

InChIKey YWLBMSSBWIAUJR-GPQMBLKYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.79

logP 4.3773

PSA 79.46

MR 91.0352

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -18.42716

PM7_Total_Energy_ev -3470.33162

PM7_Electronic_Energy_ev -24441.86821

PM7_Dipole_Debye 5.76179

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.301

PM7_LUMO_Energy_ev -1.664

PM7_COSMO_Area_square_ang 339.2

PM7_COSMO_Volue_cubic_ang 368.7

PM7_Electron_Affinity_ev 1.664

PM7_Ionization_Energy_ev 8.301

PM7_Energy_Gap_ev 6.637

PM7_Global_Hardness_ev 3.3185

PM7_Global_Softness_ev 0.30134096730450505

PM7_Chemical_Potential_ev -4.9825

PM7_Electronigativity_ev 4.9825

PM7_Back_Donation_Energy_ev -0.829625

PM7_Electrophilicity_ev 3.7404408995027874

OPENEYE_Name 6-methoxy-~{N}-[(1~{R})-1-methylpropyl]thieno[2,3-b]quinoline-2-carboxamide

SMILES c1cc(cc2c1nc3c(c2)cc(s3)C(=O)NC(C)CC)OC

Canonical_SMILES CC[C@H](NC(=O)c1cc2c(s1)nc1c(c2)cc(cc1)OC)C

InChI 1/C17H18N2O2S/c1-4-10(2)18-16(20)15-9-12-7-11-8-13(21-3)5-6-14(11)19-17(12)22-15/h5-10H,4H2,1-3H3,(H,18,20)/f/h18H

InChI_3D 1S/C17H18N2O2S/c1-4-10(2)18-16(20)15-9-12-7-11-8-13(21-3)5-6-14(11)19-17(12)22-15/h5-10H,4H2,1-3H3,(H,18,20)/t10-/m1/s1

AuxInfo 1/1/N:13,14,15,16,2,1,3,4,5,17,6,7,9,8,10,12,11,19,18,20,21,22/F:m/rA:40cCCCCCCCCCCCCCCCCCNNOOSHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3s4;s3s5;s1s6;s2d4;d5;d7;s10;;;;s13;s14s16;d8s11;s12s17;d12;s9s15;s10s11;s1;s2;s3;s4;s5;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s19;/rC:.8772,1.5129,0;.0051,1.0096,0;2.6071,-.5099,0;.8671,-.5065,0;4.4389,-.3208,0;1.744,-.0048,0;3.4868,-.0107,0;1.7499,1.0008,0;;5.0282,.4889,0;3.4876,.9907,0;6.0282,.4882,0;7.5261,-2.379,0;7.5283,.621,0;-.8736,-1.4956,0;7.5268,-1.379,0;7.5276,-.379,0;2.6189,1.5014,0;6.5276,-.3782,0;6.5288,1.3538,0;-.8685,-.4956,0;4.4402,1.2993,0;.879,2.0129,0;-.4273,1.2607,0;2.6038,-1.0099,0;.8649,-1.0065,0;4.593,-.7964,0;7.0261,-2.3786,0;8.0261,-2.3793,0;7.5257,-2.879,0;8.0283,.6207,0;7.0283,.6214,0;7.5287,1.121,0;-.3736,-1.4981,0;-1.3736,-1.4931,0;-.8761,-1.9956,0;8.0268,-1.3793,0;7.0268,-1.3786,0;8.0276,-.3793,0;6.2773,-.8111,0;

Duplicates ChEBI188650_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188650_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188650_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188650_s0.sdf

Formula	C₁₇H₁₈N₂O₂S
MW	314.4
InChIKey	YWLBMSSBWIAUJR-GPQMBLKYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.79
logP	4.3773
PSA	79.46
MR	91.0352
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-18.42716
PM7_Total_Energy_ev	-3470.33162
PM7_Electronic_Energy_ev	-24441.86821
PM7_Dipole_Debye	5.76179
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.301
PM7_LUMO_Energy_ev	-1.664
PM7_COSMO_Area_square_ang	339.2
PM7_COSMO_Volue_cubic_ang	368.7
PM7_Electron_Affinity_ev	1.664
PM7_Ionization_Energy_ev	8.301
PM7_Energy_Gap_ev	6.637
PM7_Global_Hardness_ev	3.3185
PM7_Global_Softness_ev	0.30134096730450505
PM7_Chemical_Potential_ev	-4.9825
PM7_Electronigativity_ev	4.9825
PM7_Back_Donation_Energy_ev	-0.829625
PM7_Electrophilicity_ev	3.7404408995027874
OPENEYE_Name	6-methoxy-~{N}-[(1~{R})-1-methylpropyl]thieno[2,3-b]quinoline-2-carboxamide
SMILES	c1cc(cc2c1nc3c(c2)cc(s3)C(=O)NC(C)CC)OC
Canonical_SMILES	CC[C@H](NC(=O)c1cc2c(s1)nc1c(c2)cc(cc1)OC)C
InChI	1/C17H18N2O2S/c1-4-10(2)18-16(20)15-9-12-7-11-8-13(21-3)5-6-14(11)19-17(12)22-15/h5-10H,4H2,1-3H3,(H,18,20)/f/h18H
InChI_3D	1S/C17H18N2O2S/c1-4-10(2)18-16(20)15-9-12-7-11-8-13(21-3)5-6-14(11)19-17(12)22-15/h5-10H,4H2,1-3H3,(H,18,20)/t10-/m1/s1
AuxInfo	1/1/N:13,14,15,16,2,1,3,4,5,17,6,7,9,8,10,12,11,19,18,20,21,22/F:m/rA:40cCCCCCCCCCCCCCCCCCNNOOSHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3s4;s3s5;s1s6;s2d4;d5;d7;s10;;;;s13;s14s16;d8s11;s12s17;d12;s9s15;s10s11;s1;s2;s3;s4;s5;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s19;/rC:.8772,1.5129,0;.0051,1.0096,0;2.6071,-.5099,0;.8671,-.5065,0;4.4389,-.3208,0;1.744,-.0048,0;3.4868,-.0107,0;1.7499,1.0008,0;;5.0282,.4889,0;3.4876,.9907,0;6.0282,.4882,0;7.5261,-2.379,0;7.5283,.621,0;-.8736,-1.4956,0;7.5268,-1.379,0;7.5276,-.379,0;2.6189,1.5014,0;6.5276,-.3782,0;6.5288,1.3538,0;-.8685,-.4956,0;4.4402,1.2993,0;.879,2.0129,0;-.4273,1.2607,0;2.6038,-1.0099,0;.8649,-1.0065,0;4.593,-.7964,0;7.0261,-2.3786,0;8.0261,-2.3793,0;7.5257,-2.879,0;8.0283,.6207,0;7.0283,.6214,0;7.5287,1.121,0;-.3736,-1.4981,0;-1.3736,-1.4931,0;-.8761,-1.9956,0;8.0268,-1.3793,0;7.0268,-1.3786,0;8.0276,-.3793,0;6.2773,-.8111,0;
Duplicates	ChEBI188650_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188650_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188650_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188650_s0.sdf