CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186521_p7 (101043)

Formula C₂₅H₂₇NO₅S

MW 453.55

InChIKey DHSITAIKYQFMGG-HXTKINSTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 11

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.39

logP 4.8901

PSA 97.82

MR 128.299

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -116.70917

PM7_Total_Energy_ev -5272.59434

PM7_Electronic_Energy_ev -48793.09171

PM7_Dipole_Debye 7.3909

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.071

PM7_LUMO_Energy_ev -0.371

PM7_COSMO_Area_square_ang 413.6

PM7_COSMO_Volue_cubic_ang 548.58

PM7_Electron_Affinity_ev 0.371

PM7_Ionization_Energy_ev 9.071

PM7_Energy_Gap_ev 8.7

PM7_Global_Hardness_ev 4.35

PM7_Global_Softness_ev 0.22988505747126436

PM7_Chemical_Potential_ev -4.721

PM7_Electronigativity_ev 4.721

PM7_Back_Donation_Energy_ev -1.0875

PM7_Electrophilicity_ev 2.5618208045977013

OPENEYE_Name [4-[(~{E})-1-[4-[2-(methylammonio)ethoxy]phenyl]-2-phenyl-but-1-enyl]phenyl] sulfate

SMILES c1ccc(cc1)C(=C(c2ccc(cc2)OCC[NH2+]C)c3ccc(cc3)OS(=O)(=O)[O-])CC

Canonical_SMILES C[NH2+]CCOc1ccc(cc1)/C(=C(c1ccccc1)/CC)/c1ccc(cc1)OS(=O)(=O)O

InChI 1/C25H27NO5S/c1-3-24(19-7-5-4-6-8-19)25(20-9-13-22(14-10-20)30-18-17-26-2)21-11-15-23(16-12-21)31-32(27,28)29/h4-16,26H,3,17-18H2,1-2H3,(H,27,28,29)/f/h26H

InChI_3D 1S/C25H27NO5S/c1-3-24(19-7-5-4-6-8-19)25(20-9-13-22(14-10-20)30-18-17-26-2)21-11-15-23(16-12-21)31-32(27,28)29/h4-16,26H,3,17-18H2,1-2H3,(H,27,28,29)/p+1/b25-24+

AuxInfo 1/1/N:21,22,23,1,2,3,4,5,6,7,8,9,10,11,12,13,24,25,16,14,15,17,18,20,19,26,27,28,29,30,31,32/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(27,28,29)/F:m/E:m/CRV:32.6/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCN+OOO-OOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;d6;s7;d8;s9;s6d7;s8d9;d4s5;s10d11;s12d13;s14s15;s16w19;;;s20s21;;s24;s22s24;;;;s17s25;s18;d27d28s29s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.0015,5.7579,0;1.7335,5.7579,0;3.2462,3.1379,0;2.3787,1.6354,0;-.0015,6.7631,0;1.7335,6.7631,0;4.1167,2.6353,0;3.2492,1.1328,0;.866,5.2604,0;2.3816,2.6354,0;0,2.0104,0;.866,7.2708,0;4.1226,1.6302,0;.866,3.5104,0;0,3.0104,0;-1.7321,4.0104,0;-2.5981,10.2708,0;-.866,3.5104,0;-.866,9.2708,0;0,8.7708,0;-1.7321,9.7708,0;6.0042,2.1212,0;7.0042,.3892,0;7.3702,1.7552,0;.866,8.2708,0;5.6382,.7552,0;6.5042,1.2552,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4341,5.5073,0;2.1662,5.5073,0;3.2454,3.6379,0;1.9453,1.386,0;-.4352,7.0118,0;2.1673,7.0118,0;4.549,2.8866,0;3.2477,.6328,0;-1.9821,3.5774,0;-1.4821,4.4434,0;-2.1651,4.2604,0;-2.8481,9.8378,0;-2.3481,10.7038,0;-3.0311,10.5208,0;-1.116,3.0774,0;-.616,3.9434,0;-1.116,8.8378,0;-.616,9.7038,0;.25,9.2038,0;-.25,8.3378,0;-1.4821,10.2038,0;-1.9821,9.3378,0;

Duplicates ChEBI186521_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186521_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186521_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186521_p7.sdf

Formula	C₂₅H₂₇NO₅S
MW	453.55
InChIKey	DHSITAIKYQFMGG-HXTKINSTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	11
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.39
logP	4.8901
PSA	97.82
MR	128.299
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-116.70917
PM7_Total_Energy_ev	-5272.59434
PM7_Electronic_Energy_ev	-48793.09171
PM7_Dipole_Debye	7.3909
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.071
PM7_LUMO_Energy_ev	-0.371
PM7_COSMO_Area_square_ang	413.6
PM7_COSMO_Volue_cubic_ang	548.58
PM7_Electron_Affinity_ev	0.371
PM7_Ionization_Energy_ev	9.071
PM7_Energy_Gap_ev	8.7
PM7_Global_Hardness_ev	4.35
PM7_Global_Softness_ev	0.22988505747126436
PM7_Chemical_Potential_ev	-4.721
PM7_Electronigativity_ev	4.721
PM7_Back_Donation_Energy_ev	-1.0875
PM7_Electrophilicity_ev	2.5618208045977013
OPENEYE_Name	[4-[(~{E})-1-[4-[2-(methylammonio)ethoxy]phenyl]-2-phenyl-but-1-enyl]phenyl] sulfate
SMILES	c1ccc(cc1)C(=C(c2ccc(cc2)OCC[NH2+]C)c3ccc(cc3)OS(=O)(=O)[O-])CC
Canonical_SMILES	C[NH2+]CCOc1ccc(cc1)/C(=C(c1ccccc1)/CC)/c1ccc(cc1)OS(=O)(=O)O
InChI	1/C25H27NO5S/c1-3-24(19-7-5-4-6-8-19)25(20-9-13-22(14-10-20)30-18-17-26-2)21-11-15-23(16-12-21)31-32(27,28)29/h4-16,26H,3,17-18H2,1-2H3,(H,27,28,29)/f/h26H
InChI_3D	1S/C25H27NO5S/c1-3-24(19-7-5-4-6-8-19)25(20-9-13-22(14-10-20)30-18-17-26-2)21-11-15-23(16-12-21)31-32(27,28)29/h4-16,26H,3,17-18H2,1-2H3,(H,27,28,29)/p+1/b25-24+
AuxInfo	1/1/N:21,22,23,1,2,3,4,5,6,7,8,9,10,11,12,13,24,25,16,14,15,17,18,20,19,26,27,28,29,30,31,32/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(27,28,29)/F:m/E:m/CRV:32.6/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCN+OOO-OOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;d6;s7;d8;s9;s6d7;s8d9;d4s5;s10d11;s12d13;s14s15;s16w19;;;s20s21;;s24;s22s24;;;;s17s25;s18;d27d28s29s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.0015,5.7579,0;1.7335,5.7579,0;3.2462,3.1379,0;2.3787,1.6354,0;-.0015,6.7631,0;1.7335,6.7631,0;4.1167,2.6353,0;3.2492,1.1328,0;.866,5.2604,0;2.3816,2.6354,0;0,2.0104,0;.866,7.2708,0;4.1226,1.6302,0;.866,3.5104,0;0,3.0104,0;-1.7321,4.0104,0;-2.5981,10.2708,0;-.866,3.5104,0;-.866,9.2708,0;0,8.7708,0;-1.7321,9.7708,0;6.0042,2.1212,0;7.0042,.3892,0;7.3702,1.7552,0;.866,8.2708,0;5.6382,.7552,0;6.5042,1.2552,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4341,5.5073,0;2.1662,5.5073,0;3.2454,3.6379,0;1.9453,1.386,0;-.4352,7.0118,0;2.1673,7.0118,0;4.549,2.8866,0;3.2477,.6328,0;-1.9821,3.5774,0;-1.4821,4.4434,0;-2.1651,4.2604,0;-2.8481,9.8378,0;-2.3481,10.7038,0;-3.0311,10.5208,0;-1.116,3.0774,0;-.616,3.9434,0;-1.116,8.8378,0;-.616,9.7038,0;.25,9.2038,0;-.25,8.3378,0;-1.4821,10.2038,0;-1.9821,9.3378,0;
Duplicates	ChEBI186521_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186521_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186521_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186521_p7.sdf