CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6740 (3020)

Formula C₁₉H₁₉NO₂

MW 293.36

InChIKey FHHUFXFTSWTUMR-UYBDAZJANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 6

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.87

logP 3.9149

PSA 46.17

MR 90.8372

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -31.78343

PM7_Total_Energy_ev -3366.84668

PM7_Electronic_Energy_ev -23583.95103

PM7_Dipole_Debye 5.08553

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.458

PM7_LUMO_Energy_ev -1.29

PM7_COSMO_Area_square_ang 338.39

PM7_COSMO_Volue_cubic_ang 369.2

PM7_Electron_Affinity_ev 1.29

PM7_Ionization_Energy_ev 9.458

PM7_Energy_Gap_ev 8.168

PM7_Global_Hardness_ev 4.084

PM7_Global_Softness_ev 0.24485798237022527

PM7_Chemical_Potential_ev -5.374

PM7_Electronigativity_ev 5.374

PM7_Back_Donation_Energy_ev -1.021

PM7_Electrophilicity_ev 3.5357340842311458

OPENEYE_Name 4-(5-phenylpentyl)indoline-2,3-dione

SMILES c1ccc(cc1)CCCCCc2cccc3c2C(=O)C(=O)N3

Canonical_SMILES O=C1Nc2c(C1=O)c(CCCCCc1ccccc1)ccc2

InChI 1/C19H19NO2/c21-18-17-15(12-7-13-16(17)20-19(18)22)11-6-2-5-10-14-8-3-1-4-9-14/h1,3-4,7-9,12-13H,2,5-6,10-11H2,(H,20,21,22)/f/h20H

InChI_3D 1S/C19H19NO2/c21-18-17-15(12-7-13-16(17)20-19(18)22)11-6-2-5-10-14-8-3-1-4-9-14/h1,3-4,7-9,12-13H,2,5-6,10-11H2,(H,20,21,22)

AuxInfo 1/1/N:1,19,2,3,17,18,4,5,6,15,16,7,8,10,11,12,9,13,14,20,21,22/E:(3,4)(8,9)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;s9;s13;s10;s11;s15;s16;s17s18;s12s14;d13;d14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;/rC:.8638,-8.5082,0;-.0034,-8.0102,0;1.7316,-8.0112,0;0,1.0058,0;-.0029,-7.005,0;1.7321,-7.006,0;;.868,1.5138,0;1.736,-.0012,0;.8649,-6.4978,0;.868,-.4978,0;1.736,1.0058,0;2.6938,-.3125,0;3.2858,.5023,0;.8654,-5.4978,0;.8675,-1.4978,0;.8659,-4.4978,0;.867,-2.4978,0;.8664,-3.4978,0;2.6938,1.3169,0;3.0028,-1.2636,0;4.2858,.5024,0;.8636,-9.0082,0;-.4362,-8.2606,0;2.1641,-8.262,0;-.4337,1.2545,0;-.4365,-6.7561,0;2.166,-6.7575,0;-.4327,-.2506,0;.868,2.0138,0;.3654,-5.4975,0;1.3654,-5.4981,0;1.3675,-1.4981,0;.3675,-1.4975,0;.3659,-4.4975,0;1.3659,-4.4981,0;1.367,-2.4981,0;.367,-2.4975,0;.3664,-3.4975,0;1.3664,-3.4981,0;2.8483,1.7924,0;

Duplicates ChEBI6740

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6740.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6740.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6740.sdf

Formula	C₁₉H₁₉NO₂
MW	293.36
InChIKey	FHHUFXFTSWTUMR-UYBDAZJANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	6
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.87
logP	3.9149
PSA	46.17
MR	90.8372
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-31.78343
PM7_Total_Energy_ev	-3366.84668
PM7_Electronic_Energy_ev	-23583.95103
PM7_Dipole_Debye	5.08553
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.458
PM7_LUMO_Energy_ev	-1.29
PM7_COSMO_Area_square_ang	338.39
PM7_COSMO_Volue_cubic_ang	369.2
PM7_Electron_Affinity_ev	1.29
PM7_Ionization_Energy_ev	9.458
PM7_Energy_Gap_ev	8.168
PM7_Global_Hardness_ev	4.084
PM7_Global_Softness_ev	0.24485798237022527
PM7_Chemical_Potential_ev	-5.374
PM7_Electronigativity_ev	5.374
PM7_Back_Donation_Energy_ev	-1.021
PM7_Electrophilicity_ev	3.5357340842311458
OPENEYE_Name	4-(5-phenylpentyl)indoline-2,3-dione
SMILES	c1ccc(cc1)CCCCCc2cccc3c2C(=O)C(=O)N3
Canonical_SMILES	O=C1Nc2c(C1=O)c(CCCCCc1ccccc1)ccc2
InChI	1/C19H19NO2/c21-18-17-15(12-7-13-16(17)20-19(18)22)11-6-2-5-10-14-8-3-1-4-9-14/h1,3-4,7-9,12-13H,2,5-6,10-11H2,(H,20,21,22)/f/h20H
InChI_3D	1S/C19H19NO2/c21-18-17-15(12-7-13-16(17)20-19(18)22)11-6-2-5-10-14-8-3-1-4-9-14/h1,3-4,7-9,12-13H,2,5-6,10-11H2,(H,20,21,22)
AuxInfo	1/1/N:1,19,2,3,17,18,4,5,6,15,16,7,8,10,11,12,9,13,14,20,21,22/E:(3,4)(8,9)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;s9;s13;s10;s11;s15;s16;s17s18;s12s14;d13;d14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;/rC:.8638,-8.5082,0;-.0034,-8.0102,0;1.7316,-8.0112,0;0,1.0058,0;-.0029,-7.005,0;1.7321,-7.006,0;;.868,1.5138,0;1.736,-.0012,0;.8649,-6.4978,0;.868,-.4978,0;1.736,1.0058,0;2.6938,-.3125,0;3.2858,.5023,0;.8654,-5.4978,0;.8675,-1.4978,0;.8659,-4.4978,0;.867,-2.4978,0;.8664,-3.4978,0;2.6938,1.3169,0;3.0028,-1.2636,0;4.2858,.5024,0;.8636,-9.0082,0;-.4362,-8.2606,0;2.1641,-8.262,0;-.4337,1.2545,0;-.4365,-6.7561,0;2.166,-6.7575,0;-.4327,-.2506,0;.868,2.0138,0;.3654,-5.4975,0;1.3654,-5.4981,0;1.3675,-1.4981,0;.3675,-1.4975,0;.3659,-4.4975,0;1.3659,-4.4981,0;1.367,-2.4981,0;.367,-2.4975,0;.3664,-3.4975,0;1.3664,-3.4981,0;2.8483,1.7924,0;
Duplicates	ChEBI6740
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6740.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6740.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6740.sdf