CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183775 (98562)

Formula C₁₇H₁₈N₂O₃S

MW 330.4

InChIKey PSYGEMBETWNLAI-VEWCPZSHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.61

logP 3.3474

PSA 92.73

MR 89.4914

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.24359

PM7_Total_Energy_ev -3765.83964

PM7_Electronic_Energy_ev -29035.15012

PM7_Dipole_Debye 8.08555

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.249

PM7_LUMO_Energy_ev -0.52

PM7_COSMO_Area_square_ang 319.24

PM7_COSMO_Volue_cubic_ang 399.53

PM7_Electron_Affinity_ev 0.52

PM7_Ionization_Energy_ev 8.249

PM7_Energy_Gap_ev 7.729

PM7_Global_Hardness_ev 3.8645

PM7_Global_Softness_ev 0.258765687669815

PM7_Chemical_Potential_ev -4.3845

PM7_Electronigativity_ev 4.3845

PM7_Back_Donation_Energy_ev -0.966125

PM7_Electrophilicity_ev 2.487235120972959

OPENEYE_Name 5-methoxy-~{N}-methyl-2-[2-(methylcarbamoyl)phenyl]sulfanyl-benzamide

SMILES c1ccc(c(c1)C(=O)NC)Sc2ccc(cc2C(=O)NC)OC

Canonical_SMILES CNC(=O)c1cc(OC)ccc1Sc1ccccc1C(=O)NC

InChI 1/C17H18N2O3S/c1-18-16(20)12-6-4-5-7-14(12)23-15-9-8-11(22-3)10-13(15)17(21)19-2/h4-10H,1-3H3,(H,18,20)(H,19,21)/f/h18-19H

InChI_3D 1S/C17H18N2O3S/c1-18-16(20)12-6-4-5-7-14(12)23-15-9-8-11(22-3)10-13(15)17(21)19-2/h4-10H,1-3H3,(H,18,20)(H,19,21)

AuxInfo 1/1/N:15,16,17,1,2,3,5,4,6,7,10,8,9,11,12,13,14,18,19,20,21,22,23/F:m/rA:41nCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s7;s4d7;d5s8;s6d9;s8;s9;;;;s13s15;s14s16;d13;d14;s10s17;s11s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-2.61,4.2656,0;-.8675,1.5027,0;-1.7395,3.763,0;-1.7425,5.7681,0;.8675,1.5027,0;-.872,5.2655,0;-2.6071,5.2656,0;0,2.0104,0;-.866,4.2604,0;1.735,2.0001,0;.641,6.145,0;2.6054,3.4976,0;-.2295,7.6424,0;-3.4731,6.7656,0;1.7379,3.0001,0;.638,7.145,0;2.5995,1.4976,0;1.5085,5.6476,0;-3.4731,5.7656,0;0,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.0434,4.0162,0;-1.3012,1.7514,0;-1.7409,3.263,0;-1.7432,6.2681,0;2.3567,3.9313,0;2.8542,3.0638,0;3.0392,3.7463,0;.0193,8.0762,0;-.4782,7.2087,0;-.6632,7.8912,0;-3.9731,6.7656,0;-2.9731,6.7656,0;-3.4731,7.2656,0;1.3057,3.2514,0;1.0703,7.3963,0;

Duplicates ChEBI183775

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183775.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183775.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183775.sdf

Formula	C₁₇H₁₈N₂O₃S
MW	330.4
InChIKey	PSYGEMBETWNLAI-VEWCPZSHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.61
logP	3.3474
PSA	92.73
MR	89.4914
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.24359
PM7_Total_Energy_ev	-3765.83964
PM7_Electronic_Energy_ev	-29035.15012
PM7_Dipole_Debye	8.08555
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.249
PM7_LUMO_Energy_ev	-0.52
PM7_COSMO_Area_square_ang	319.24
PM7_COSMO_Volue_cubic_ang	399.53
PM7_Electron_Affinity_ev	0.52
PM7_Ionization_Energy_ev	8.249
PM7_Energy_Gap_ev	7.729
PM7_Global_Hardness_ev	3.8645
PM7_Global_Softness_ev	0.258765687669815
PM7_Chemical_Potential_ev	-4.3845
PM7_Electronigativity_ev	4.3845
PM7_Back_Donation_Energy_ev	-0.966125
PM7_Electrophilicity_ev	2.487235120972959
OPENEYE_Name	5-methoxy-~{N}-methyl-2-[2-(methylcarbamoyl)phenyl]sulfanyl-benzamide
SMILES	c1ccc(c(c1)C(=O)NC)Sc2ccc(cc2C(=O)NC)OC
Canonical_SMILES	CNC(=O)c1cc(OC)ccc1Sc1ccccc1C(=O)NC
InChI	1/C17H18N2O3S/c1-18-16(20)12-6-4-5-7-14(12)23-15-9-8-11(22-3)10-13(15)17(21)19-2/h4-10H,1-3H3,(H,18,20)(H,19,21)/f/h18-19H
InChI_3D	1S/C17H18N2O3S/c1-18-16(20)12-6-4-5-7-14(12)23-15-9-8-11(22-3)10-13(15)17(21)19-2/h4-10H,1-3H3,(H,18,20)(H,19,21)
AuxInfo	1/1/N:15,16,17,1,2,3,5,4,6,7,10,8,9,11,12,13,14,18,19,20,21,22,23/F:m/rA:41nCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s7;s4d7;d5s8;s6d9;s8;s9;;;;s13s15;s14s16;d13;d14;s10s17;s11s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-2.61,4.2656,0;-.8675,1.5027,0;-1.7395,3.763,0;-1.7425,5.7681,0;.8675,1.5027,0;-.872,5.2655,0;-2.6071,5.2656,0;0,2.0104,0;-.866,4.2604,0;1.735,2.0001,0;.641,6.145,0;2.6054,3.4976,0;-.2295,7.6424,0;-3.4731,6.7656,0;1.7379,3.0001,0;.638,7.145,0;2.5995,1.4976,0;1.5085,5.6476,0;-3.4731,5.7656,0;0,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.0434,4.0162,0;-1.3012,1.7514,0;-1.7409,3.263,0;-1.7432,6.2681,0;2.3567,3.9313,0;2.8542,3.0638,0;3.0392,3.7463,0;.0193,8.0762,0;-.4782,7.2087,0;-.6632,7.8912,0;-3.9731,6.7656,0;-2.9731,6.7656,0;-3.4731,7.2656,0;1.3057,3.2514,0;1.0703,7.3963,0;
Duplicates	ChEBI183775
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183775.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183775.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183775.sdf