CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188156 (102513)

Formula C₁₉H₁₈NO₆S

MW 388.41

InChIKey YMPALHOKRBVHOJ-ITJNUQFXNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 46

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.67

logP 3.9935

PSA 103.21

MR 100.344

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -210.86719

PM7_Total_Energy_ev -4712.18171

PM7_Electronic_Energy_ev -35888.63397

PM7_Dipole_Debye 30.34245

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.551

PM7_LUMO_Energy_ev 1.095

PM7_COSMO_Area_square_ang 381.25

PM7_COSMO_Volue_cubic_ang 435.58

PM7_Electron_Affinity_ev -1.095

PM7_Ionization_Energy_ev 4.551

PM7_Energy_Gap_ev 5.646

PM7_Global_Hardness_ev 2.823

PM7_Global_Softness_ev 0.35423308537017356

PM7_Chemical_Potential_ev -1.728

PM7_Electronigativity_ev 1.728

PM7_Back_Donation_Energy_ev -0.70575

PM7_Electrophilicity_ev 0.5288671625929862

OPENEYE_Name 3-[5-methoxy-1-(4-methoxyphenyl)sulfonyl-indol-3-yl]propanoate

SMILES c1cc(cc2c1n(cc2CCC(=O)[O-])S(=O)(=O)c3ccc(cc3)OC)OC

Canonical_SMILES COc1ccc(cc1)S(=O)(=O)n1cc(c2c1ccc(c2)OC)CCC(=O)O

InChI 1/C19H19NO6S/c1-25-14-4-7-16(8-5-14)27(23,24)20-12-13(3-10-19(21)22)17-11-15(26-2)6-9-18(17)20/h4-9,11-12H,3,10H2,1-2H3,(H,21,22)/p-1/fC19H18NO6S/q-1

InChI_3D 1S/C19H19NO6S/c1-25-14-4-7-16(8-5-14)27(23,24)20-12-13(3-10-19(21)22)17-11-15(26-2)6-9-18(17)20/h4-9,11-12H,3,10H2,1-2H3,(H,21,22)

AuxInfo 1/1/N:16,17,18,3,4,2,5,6,1,19,7,8,10,12,13,14,9,11,15,20,21,22,23,24,25,26,27/E:(4,5)(7,8)(21,22)(23,24)/F:m/E:m/CRV:27.6/rA:45nCCCCCCCCCCCCCCCCCCCNO-OOOOOSHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;s7;d8s9;s1d9;s3d4;s2d7;s5d6;;;;s10;s15s18;s8s11;s15;d15;;;s12s16;s13s17;s14s20d23d24;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;/rC:.868,1.5138,0;0,1.0058,0;4.6044,4.3898,0;2.9543,4.9259,0;4.2937,3.4338,0;2.6436,3.9699,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.933,5.131,0;;3.3118,3.219,0;3.6207,-3.1657,0;5.2202,6.29,0;-.8639,-1.5013,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;4.5988,-3.3737,0;2.9515,-3.9088,0;3.9539,1.959,0;2.0517,2.577,0;4.242,6.0821,0;-.8653,-.5013,0;3.0028,2.268,0;.868,2.0138,0;-.4337,1.2545,0;5.0933,4.4945,0;2.6202,5.298,0;4.6294,3.0632,0;2.1543,3.8674,0;.8677,-.9978,0;3.7858,.5023,0;5.3241,5.8009,0;5.1162,6.7791,0;5.7093,6.394,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8362,-2.3691,0;3.7873,-2.0602,0;

Duplicates ChEBI188156

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188156.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188156.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188156.sdf

Formula	C₁₉H₁₈NO₆S
MW	388.41
InChIKey	YMPALHOKRBVHOJ-ITJNUQFXNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	46
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.67
logP	3.9935
PSA	103.21
MR	100.344
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-210.86719
PM7_Total_Energy_ev	-4712.18171
PM7_Electronic_Energy_ev	-35888.63397
PM7_Dipole_Debye	30.34245
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.551
PM7_LUMO_Energy_ev	1.095
PM7_COSMO_Area_square_ang	381.25
PM7_COSMO_Volue_cubic_ang	435.58
PM7_Electron_Affinity_ev	-1.095
PM7_Ionization_Energy_ev	4.551
PM7_Energy_Gap_ev	5.646
PM7_Global_Hardness_ev	2.823
PM7_Global_Softness_ev	0.35423308537017356
PM7_Chemical_Potential_ev	-1.728
PM7_Electronigativity_ev	1.728
PM7_Back_Donation_Energy_ev	-0.70575
PM7_Electrophilicity_ev	0.5288671625929862
OPENEYE_Name	3-[5-methoxy-1-(4-methoxyphenyl)sulfonyl-indol-3-yl]propanoate
SMILES	c1cc(cc2c1n(cc2CCC(=O)[O-])S(=O)(=O)c3ccc(cc3)OC)OC
Canonical_SMILES	COc1ccc(cc1)S(=O)(=O)n1cc(c2c1ccc(c2)OC)CCC(=O)O
InChI	1/C19H19NO6S/c1-25-14-4-7-16(8-5-14)27(23,24)20-12-13(3-10-19(21)22)17-11-15(26-2)6-9-18(17)20/h4-9,11-12H,3,10H2,1-2H3,(H,21,22)/p-1/fC19H18NO6S/q-1
InChI_3D	1S/C19H19NO6S/c1-25-14-4-7-16(8-5-14)27(23,24)20-12-13(3-10-19(21)22)17-11-15(26-2)6-9-18(17)20/h4-9,11-12H,3,10H2,1-2H3,(H,21,22)
AuxInfo	1/1/N:16,17,18,3,4,2,5,6,1,19,7,8,10,12,13,14,9,11,15,20,21,22,23,24,25,26,27/E:(4,5)(7,8)(21,22)(23,24)/F:m/E:m/CRV:27.6/rA:45nCCCCCCCCCCCCCCCCCCCNO-OOOOOSHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;s7;d8s9;s1d9;s3d4;s2d7;s5d6;;;;s10;s15s18;s8s11;s15;d15;;;s12s16;s13s17;s14s20d23d24;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;/rC:.868,1.5138,0;0,1.0058,0;4.6044,4.3898,0;2.9543,4.9259,0;4.2937,3.4338,0;2.6436,3.9699,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.933,5.131,0;;3.3118,3.219,0;3.6207,-3.1657,0;5.2202,6.29,0;-.8639,-1.5013,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;4.5988,-3.3737,0;2.9515,-3.9088,0;3.9539,1.959,0;2.0517,2.577,0;4.242,6.0821,0;-.8653,-.5013,0;3.0028,2.268,0;.868,2.0138,0;-.4337,1.2545,0;5.0933,4.4945,0;2.6202,5.298,0;4.6294,3.0632,0;2.1543,3.8674,0;.8677,-.9978,0;3.7858,.5023,0;5.3241,5.8009,0;5.1162,6.7791,0;5.7093,6.394,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8362,-2.3691,0;3.7873,-2.0602,0;
Duplicates	ChEBI188156
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188156.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188156.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188156.sdf