CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35424 (11527)

Formula C₁₅H₁₃NO₅S

MW 319.33

InChIKey VAQHXJKAFOKQTD-GPQMBLKYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.89

logP 3.4259

PSA 92.29

MR 80.9168

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.35573

PM7_Total_Energy_ev -3855.5463

PM7_Electronic_Energy_ev -26376.23578

PM7_Dipole_Debye 3.6067

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.683

PM7_LUMO_Energy_ev -1.507

PM7_COSMO_Area_square_ang 304.99

PM7_COSMO_Volue_cubic_ang 341.1

PM7_Electron_Affinity_ev 1.507

PM7_Ionization_Energy_ev 8.683

PM7_Energy_Gap_ev 7.176

PM7_Global_Hardness_ev 3.588

PM7_Global_Softness_ev 0.2787068004459309

PM7_Chemical_Potential_ev -5.095

PM7_Electronigativity_ev 5.095

PM7_Back_Donation_Energy_ev -0.897

PM7_Electrophilicity_ev 3.6174784002229656

OPENEYE_Name [acetyl(9~{H}-fluoren-2-yl)amino] hydrogen sulfate

SMILES c1ccc2c(c1)-c3ccc(cc3C2)N(C(=O)C)OS(=O)(=O)O

Canonical_SMILES CC(=O)N(c1ccc2c(c1)Cc1c2cccc1)OS(=O)(=O)O

InChI 1/C15H13NO5S/c1-10(17)16(21-22(18,19)20)13-6-7-15-12(9-13)8-11-4-2-3-5-14(11)15/h2-7,9H,8H2,1H3,(H,18,19,20)/f/h18H

InChI_3D 1S/C15H13NO5S/c1-10(17)16(21-22(18,19)20)13-6-7-15-12(9-13)8-11-4-2-3-5-14(11)15/h2-7,9H,8H2,1H3,(H,18,19,20)

AuxInfo 1/1/N:15,2,1,5,3,6,4,14,7,13,10,11,12,8,9,16,17,18,19,20,21,22/E:(18,19,20)/F:15,2,1,5,3,6,4,14,7,13,10,11,12,8,9,16,17,20,18,19,21,22/E:(19,20)/CRV:22.6/rA:35nCCCCCCCCCCCCCCCNOOOOOSHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s4s8;d5s8;s7d9;s6d7;;s10s11;s13;s12s13;d13;;;;s16;d18d19s20s21;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s15;s20;/rC:.3065,-.9587,0;;1.2916,-1.175,0;3.631,-1.1862,0;.6786,.7423,0;4.6229,-.9863,0;4.2719,.7349,0;1.9631,-.4291,0;2.9631,-.4326,0;1.6566,.5296,0;3.2835,.528,0;4.9434,-.0258,0;7.3208,-.4262,0;2.4666,1.122,0;7.0034,-1.3745,0;6.6583,.3228,0;8.3008,-.227,0;8.1549,.4904,0;7.7565,2.4503,0;8.9357,1.6696,0;6.9758,1.2711,0;7.9557,1.4703,0;-.0302,-1.3284,0;-.4884,.107,0;1.4445,-1.651,0;3.4721,-1.6603,0;.527,1.2188,0;4.954,-1.3609,0;4.4295,1.2094,0;2.1313,1.4929,0;2.8009,1.4938,0;7.4775,-1.5332,0;6.8447,-1.8486,0;6.5292,-1.2158,0;9.2669,1.295,0;

Duplicates ChEBI35424

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35424.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35424.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35424.sdf

Formula	C₁₅H₁₃NO₅S
MW	319.33
InChIKey	VAQHXJKAFOKQTD-GPQMBLKYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.89
logP	3.4259
PSA	92.29
MR	80.9168
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.35573
PM7_Total_Energy_ev	-3855.5463
PM7_Electronic_Energy_ev	-26376.23578
PM7_Dipole_Debye	3.6067
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.683
PM7_LUMO_Energy_ev	-1.507
PM7_COSMO_Area_square_ang	304.99
PM7_COSMO_Volue_cubic_ang	341.1
PM7_Electron_Affinity_ev	1.507
PM7_Ionization_Energy_ev	8.683
PM7_Energy_Gap_ev	7.176
PM7_Global_Hardness_ev	3.588
PM7_Global_Softness_ev	0.2787068004459309
PM7_Chemical_Potential_ev	-5.095
PM7_Electronigativity_ev	5.095
PM7_Back_Donation_Energy_ev	-0.897
PM7_Electrophilicity_ev	3.6174784002229656
OPENEYE_Name	[acetyl(9~{H}-fluoren-2-yl)amino] hydrogen sulfate
SMILES	c1ccc2c(c1)-c3ccc(cc3C2)N(C(=O)C)OS(=O)(=O)O
Canonical_SMILES	CC(=O)N(c1ccc2c(c1)Cc1c2cccc1)OS(=O)(=O)O
InChI	1/C15H13NO5S/c1-10(17)16(21-22(18,19)20)13-6-7-15-12(9-13)8-11-4-2-3-5-14(11)15/h2-7,9H,8H2,1H3,(H,18,19,20)/f/h18H
InChI_3D	1S/C15H13NO5S/c1-10(17)16(21-22(18,19)20)13-6-7-15-12(9-13)8-11-4-2-3-5-14(11)15/h2-7,9H,8H2,1H3,(H,18,19,20)
AuxInfo	1/1/N:15,2,1,5,3,6,4,14,7,13,10,11,12,8,9,16,17,18,19,20,21,22/E:(18,19,20)/F:15,2,1,5,3,6,4,14,7,13,10,11,12,8,9,16,17,20,18,19,21,22/E:(19,20)/CRV:22.6/rA:35nCCCCCCCCCCCCCCCNOOOOOSHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s4s8;d5s8;s7d9;s6d7;;s10s11;s13;s12s13;d13;;;;s16;d18d19s20s21;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s15;s20;/rC:.3065,-.9587,0;;1.2916,-1.175,0;3.631,-1.1862,0;.6786,.7423,0;4.6229,-.9863,0;4.2719,.7349,0;1.9631,-.4291,0;2.9631,-.4326,0;1.6566,.5296,0;3.2835,.528,0;4.9434,-.0258,0;7.3208,-.4262,0;2.4666,1.122,0;7.0034,-1.3745,0;6.6583,.3228,0;8.3008,-.227,0;8.1549,.4904,0;7.7565,2.4503,0;8.9357,1.6696,0;6.9758,1.2711,0;7.9557,1.4703,0;-.0302,-1.3284,0;-.4884,.107,0;1.4445,-1.651,0;3.4721,-1.6603,0;.527,1.2188,0;4.954,-1.3609,0;4.4295,1.2094,0;2.1313,1.4929,0;2.8009,1.4938,0;7.4775,-1.5332,0;6.8447,-1.8486,0;6.5292,-1.2158,0;9.2669,1.295,0;
Duplicates	ChEBI35424
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35424.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35424.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35424.sdf