CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11394 (9157)

Formula C₂₄H₃₅NO₅

MW 417.54

InChIKey JHAYEQICABJSTP-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 30

Number_Rings 2

Number_Bonds 66

Rotat_Bonds 15

Unbranched_Chain 11

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 6.35

logP 5.623

PSA 77.62

MR 121.709

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -211.72873

PM7_Total_Energy_ev -5083.74047

PM7_Electronic_Energy_ev -42481.18058

PM7_Dipole_Debye 7.23518

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.894

PM7_LUMO_Energy_ev -0.796

PM7_COSMO_Area_square_ang 483.21

PM7_COSMO_Volue_cubic_ang 541.98

PM7_Electron_Affinity_ev 0.796

PM7_Ionization_Energy_ev 8.894

PM7_Energy_Gap_ev 8.098

PM7_Global_Hardness_ev 4.049

PM7_Global_Softness_ev 0.24697456162015313

PM7_Chemical_Potential_ev -4.845

PM7_Electronigativity_ev 4.845

PM7_Back_Donation_Energy_ev -1.01225

PM7_Electrophilicity_ev 2.8987435169177576

OPENEYE_Name ethyl 6-decoxy-7-ethoxy-4-oxo-1~{H}-quinoline-3-carboxylate

SMILES c1c2c(cc(c1OCCCCCCCCCC)OCC)[nH]cc(c2=O)C(=O)OCC

Canonical_SMILES CCCCCCCCCCOc1cc2c(cc1OCC)[nH]cc(c2=O)C(=O)OCC

InChI 1/C24H35NO5/c1-4-7-8-9-10-11-12-13-14-30-21-15-18-20(16-22(21)28-5-2)25-17-19(23(18)26)24(27)29-6-3/h15-17H,4-14H2,1-3H3,(H,25,26)/f/h25H

InChI_3D 1S/C24H35NO5/c1-4-7-8-9-10-11-12-13-14-30-21-15-18-20(16-22(21)28-5-2)25-17-19(23(18)26)24(27)29-6-3/h15-17H,4-14H2,1-3H3,(H,25,26)

AuxInfo 1/1/N:11,12,13,14,22,23,15,16,17,18,19,20,21,24,1,2,7,3,9,4,5,6,8,10,25,26,27,29,30,28/F:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;s3;d7s8;s9;;;;s11;s14;s15;s16;s17;s18;s19;s20;s12;s13;s21;s4s7;d8;d10;s5s24;s6s22;s10s23;s1;s2;s7;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;/rC:.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;;0,1.0089,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;4.3437,-.5122,0;4.142,-5.4939,0;-2.5966,.5012,0;5.2238,1.9829,0;3.142,-5.4954,0;2.142,-5.4969,0;1.142,-5.4983,0;.142,-5.4998,0;-.858,-5.5013,0;-.8594,-4.5013,0;-.8609,-3.5013,0;-.8624,-2.5013,0;-1.732,1.0038,0;5.2181,.983,0;-.8638,-1.5013,0;2.6125,1.5125,0;2.5983,-1.5053,0;4.3381,-1.5121,0;-.8653,-.5013,0;-.8675,1.5063,0;5.2125,-.017,0;.8712,-.9993,0;.8707,2.0185,0;3.9191,1.2491,0;4.1428,-5.9939,0;4.1413,-4.9939,0;4.642,-5.4932,0;-2.8479,.9335,0;-2.3453,.0689,0;-3.0289,.2499,0;5.7237,1.9801,0;4.7238,1.9858,0;5.2266,2.4829,0;3.1413,-4.9954,0;3.1428,-5.9954,0;2.1413,-4.9969,0;2.1428,-5.9969,0;1.1413,-4.9983,0;1.1428,-5.9983,0;.1413,-4.9998,0;.1428,-5.9998,0;-.8572,-6.0013,0;-1.358,-5.502,0;-.3594,-4.5005,0;-1.3594,-4.502,0;-.3609,-3.5005,0;-1.3609,-3.502,0;-1.3624,-2.502,0;-.3624,-2.5005,0;-1.9833,1.436,0;-1.4808,.5715,0;4.7181,.9858,0;5.7181,.9802,0;-1.3638,-1.502,0;-.3638,-1.5005,0;2.614,2.0125,0;

Duplicates DB11394

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11394.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11394.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11394.sdf

Formula	C₂₄H₃₅NO₅
MW	417.54
InChIKey	JHAYEQICABJSTP-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	30
Number_Rings	2
Number_Bonds	66
Rotat_Bonds	15
Unbranched_Chain	11
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	6.35
logP	5.623
PSA	77.62
MR	121.709
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-211.72873
PM7_Total_Energy_ev	-5083.74047
PM7_Electronic_Energy_ev	-42481.18058
PM7_Dipole_Debye	7.23518
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.894
PM7_LUMO_Energy_ev	-0.796
PM7_COSMO_Area_square_ang	483.21
PM7_COSMO_Volue_cubic_ang	541.98
PM7_Electron_Affinity_ev	0.796
PM7_Ionization_Energy_ev	8.894
PM7_Energy_Gap_ev	8.098
PM7_Global_Hardness_ev	4.049
PM7_Global_Softness_ev	0.24697456162015313
PM7_Chemical_Potential_ev	-4.845
PM7_Electronigativity_ev	4.845
PM7_Back_Donation_Energy_ev	-1.01225
PM7_Electrophilicity_ev	2.8987435169177576
OPENEYE_Name	ethyl 6-decoxy-7-ethoxy-4-oxo-1~{H}-quinoline-3-carboxylate
SMILES	c1c2c(cc(c1OCCCCCCCCCC)OCC)[nH]cc(c2=O)C(=O)OCC
Canonical_SMILES	CCCCCCCCCCOc1cc2c(cc1OCC)[nH]cc(c2=O)C(=O)OCC
InChI	1/C24H35NO5/c1-4-7-8-9-10-11-12-13-14-30-21-15-18-20(16-22(21)28-5-2)25-17-19(23(18)26)24(27)29-6-3/h15-17H,4-14H2,1-3H3,(H,25,26)/f/h25H
InChI_3D	1S/C24H35NO5/c1-4-7-8-9-10-11-12-13-14-30-21-15-18-20(16-22(21)28-5-2)25-17-19(23(18)26)24(27)29-6-3/h15-17H,4-14H2,1-3H3,(H,25,26)
AuxInfo	1/1/N:11,12,13,14,22,23,15,16,17,18,19,20,21,24,1,2,7,3,9,4,5,6,8,10,25,26,27,29,30,28/F:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;s3;d7s8;s9;;;;s11;s14;s15;s16;s17;s18;s19;s20;s12;s13;s21;s4s7;d8;d10;s5s24;s6s22;s10s23;s1;s2;s7;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;/rC:.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;;0,1.0089,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;4.3437,-.5122,0;4.142,-5.4939,0;-2.5966,.5012,0;5.2238,1.9829,0;3.142,-5.4954,0;2.142,-5.4969,0;1.142,-5.4983,0;.142,-5.4998,0;-.858,-5.5013,0;-.8594,-4.5013,0;-.8609,-3.5013,0;-.8624,-2.5013,0;-1.732,1.0038,0;5.2181,.983,0;-.8638,-1.5013,0;2.6125,1.5125,0;2.5983,-1.5053,0;4.3381,-1.5121,0;-.8653,-.5013,0;-.8675,1.5063,0;5.2125,-.017,0;.8712,-.9993,0;.8707,2.0185,0;3.9191,1.2491,0;4.1428,-5.9939,0;4.1413,-4.9939,0;4.642,-5.4932,0;-2.8479,.9335,0;-2.3453,.0689,0;-3.0289,.2499,0;5.7237,1.9801,0;4.7238,1.9858,0;5.2266,2.4829,0;3.1413,-4.9954,0;3.1428,-5.9954,0;2.1413,-4.9969,0;2.1428,-5.9969,0;1.1413,-4.9983,0;1.1428,-5.9983,0;.1413,-4.9998,0;.1428,-5.9998,0;-.8572,-6.0013,0;-1.358,-5.502,0;-.3594,-4.5005,0;-1.3594,-4.502,0;-.3609,-3.5005,0;-1.3609,-3.502,0;-1.3624,-2.502,0;-.3624,-2.5005,0;-1.9833,1.436,0;-1.4808,.5715,0;4.7181,.9858,0;5.7181,.9802,0;-1.3638,-1.502,0;-.3638,-1.5005,0;2.614,2.0125,0;
Duplicates	DB11394
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11394.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11394.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11394.sdf