CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32067_s0 (10011)

Formula C₁₇H₁₇NO₃S

MW 315.39

InChIKey VSQMKHNDXWGCDB-LILDFLRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.84

logP 4.1808

PSA 75.07

MR 90.7888

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -76.39091

PM7_Total_Energy_ev -3566.39189

PM7_Electronic_Energy_ev -25429.68546

PM7_Dipole_Debye 2.5866

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.524

PM7_LUMO_Energy_ev -0.353

PM7_COSMO_Area_square_ang 326.33

PM7_COSMO_Volue_cubic_ang 366.1

PM7_Electron_Affinity_ev 0.353

PM7_Ionization_Energy_ev 7.524

PM7_Energy_Gap_ev 7.171

PM7_Global_Hardness_ev 3.5855

PM7_Global_Softness_ev 0.2789011295495747

PM7_Chemical_Potential_ev -3.9385

PM7_Electronigativity_ev 3.9385

PM7_Back_Donation_Energy_ev -0.896375

PM7_Electrophilicity_ev 2.1631267954260216

OPENEYE_Name (2~{R})-2-(7-methoxy-10-methyl-phenothiazin-2-yl)propanoic acid

SMILES c1cc2c(cc1C(C(=O)O)C)N(c3ccc(cc3S2)OC)C

Canonical_SMILES COc1ccc2c(c1)Sc1c(N2C)cc(cc1)[C@H](C(=O)O)C

InChI 1/C17H17NO3S/c1-10(17(19)20)11-4-7-15-14(8-11)18(2)13-6-5-12(21-3)9-16(13)22-15/h4-10H,1-3H3,(H,19,20)/f/h19H

InChI_3D 1S/C17H17NO3S/c1-10(17(19)20)11-4-7-15-14(8-11)18(2)13-6-5-12(21-3)9-16(13)22-15/h4-10H,1-3H3,(H,19,20)/t10-/m1/s1

AuxInfo 1/1/N:14,15,16,1,3,2,4,5,6,17,7,10,8,9,11,12,13,18,19,20,21,22/E:(19,20)/F:14,15,16,1,3,2,4,5,6,17,7,10,8,9,11,12,13,18,20,19,21,22/rA:39cCCCCCCCCCCCCCCCCCNOOOSHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;s1d5;s2;s5;s3d6;s4d9;s6d8;;;;;s7s13s14;s8s9s15;d13;s13;s10s16;s11s12;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s20;/rC:5.2158,-1.0053,0;.8679,.5079,0;;4.3422,-1.5068,0;4.3415,.5094,0;.8679,-1.5033,0;5.2154,.0028,0;1.7358,0,0;3.4735,.0022,0;0,-1.0057,0;3.4738,-1.0059,0;1.7371,-1.0057,0;6.9481,1.0016,0;5.5824,1.3686,0;2.5965,2.2567,0;-.8638,-2.507,0;6.0818,.5022,0;2.6012,.5067,0;7.8138,.501,0;6.9488,2.0016,0;-.8653,-1.507,0;2.6038,-1.5046,0;5.6486,-1.2558,0;.8679,1.0079,0;-.4337,.2487,0;4.3417,-2.0068,0;4.3406,1.0094,0;.8677,-2.0033,0;6.0155,1.6183,0;5.3327,1.8018,0;5.1492,1.1189,0;2.0965,2.2554,0;3.0965,2.258,0;2.5952,2.7567,0;-.3638,-2.5062,0;-1.3638,-2.5078,0;-.863,-3.007,0;6.3315,.069,0;7.382,2.2513,0;

Duplicates ChEBI32067_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32067_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32067_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32067_s0.sdf

Formula	C₁₇H₁₇NO₃S
MW	315.39
InChIKey	VSQMKHNDXWGCDB-LILDFLRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.84
logP	4.1808
PSA	75.07
MR	90.7888
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-76.39091
PM7_Total_Energy_ev	-3566.39189
PM7_Electronic_Energy_ev	-25429.68546
PM7_Dipole_Debye	2.5866
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.524
PM7_LUMO_Energy_ev	-0.353
PM7_COSMO_Area_square_ang	326.33
PM7_COSMO_Volue_cubic_ang	366.1
PM7_Electron_Affinity_ev	0.353
PM7_Ionization_Energy_ev	7.524
PM7_Energy_Gap_ev	7.171
PM7_Global_Hardness_ev	3.5855
PM7_Global_Softness_ev	0.2789011295495747
PM7_Chemical_Potential_ev	-3.9385
PM7_Electronigativity_ev	3.9385
PM7_Back_Donation_Energy_ev	-0.896375
PM7_Electrophilicity_ev	2.1631267954260216
OPENEYE_Name	(2~{R})-2-(7-methoxy-10-methyl-phenothiazin-2-yl)propanoic acid
SMILES	c1cc2c(cc1C(C(=O)O)C)N(c3ccc(cc3S2)OC)C
Canonical_SMILES	COc1ccc2c(c1)Sc1c(N2C)cc(cc1)[C@H](C(=O)O)C
InChI	1/C17H17NO3S/c1-10(17(19)20)11-4-7-15-14(8-11)18(2)13-6-5-12(21-3)9-16(13)22-15/h4-10H,1-3H3,(H,19,20)/f/h19H
InChI_3D	1S/C17H17NO3S/c1-10(17(19)20)11-4-7-15-14(8-11)18(2)13-6-5-12(21-3)9-16(13)22-15/h4-10H,1-3H3,(H,19,20)/t10-/m1/s1
AuxInfo	1/1/N:14,15,16,1,3,2,4,5,6,17,7,10,8,9,11,12,13,18,19,20,21,22/E:(19,20)/F:14,15,16,1,3,2,4,5,6,17,7,10,8,9,11,12,13,18,20,19,21,22/rA:39cCCCCCCCCCCCCCCCCCNOOOSHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;s1d5;s2;s5;s3d6;s4d9;s6d8;;;;;s7s13s14;s8s9s15;d13;s13;s10s16;s11s12;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s20;/rC:5.2158,-1.0053,0;.8679,.5079,0;;4.3422,-1.5068,0;4.3415,.5094,0;.8679,-1.5033,0;5.2154,.0028,0;1.7358,0,0;3.4735,.0022,0;0,-1.0057,0;3.4738,-1.0059,0;1.7371,-1.0057,0;6.9481,1.0016,0;5.5824,1.3686,0;2.5965,2.2567,0;-.8638,-2.507,0;6.0818,.5022,0;2.6012,.5067,0;7.8138,.501,0;6.9488,2.0016,0;-.8653,-1.507,0;2.6038,-1.5046,0;5.6486,-1.2558,0;.8679,1.0079,0;-.4337,.2487,0;4.3417,-2.0068,0;4.3406,1.0094,0;.8677,-2.0033,0;6.0155,1.6183,0;5.3327,1.8018,0;5.1492,1.1189,0;2.0965,2.2554,0;3.0965,2.258,0;2.5952,2.7567,0;-.3638,-2.5062,0;-1.3638,-2.5078,0;-.863,-3.007,0;6.3315,.069,0;7.382,2.2513,0;
Duplicates	ChEBI32067_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32067_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32067_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32067_s0.sdf