CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00716 (796)

Formula C₁₉H₁₇NO₇

MW 371.35

InChIKey RQTOOFIXOKYGAN-HPRFPMAVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.69

logP 2.4767

PSA 126.81

MR 98.8176

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -220.46682

PM7_Total_Energy_ev -4815.6961

PM7_Electronic_Energy_ev -37198.23926

PM7_Dipole_Debye 8.92073

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.262

PM7_LUMO_Energy_ev -1.619

PM7_COSMO_Area_square_ang 353.19

PM7_COSMO_Volue_cubic_ang 416.14

PM7_Electron_Affinity_ev 1.619

PM7_Ionization_Energy_ev 9.262

PM7_Energy_Gap_ev 7.643

PM7_Global_Hardness_ev 3.8215

PM7_Global_Softness_ev 0.2616773518251995

PM7_Chemical_Potential_ev -5.4405

PM7_Electronigativity_ev 5.4405

PM7_Back_Donation_Energy_ev -0.955375

PM7_Electrophilicity_ev 3.872699234593746

OPENEYE_Name 9-ethyl-4,6-dioxo-10-propyl-pyrano[3,2-g]quinoline-2,8-dicarboxylic acid

SMILES c1c2c(c(c3c1c(=O)cc(o3)C(=O)O)CCC)n(c(cc2=O)C(=O)O)CC

Canonical_SMILES CCCc1c2oc(cc(=O)c2cc2c1n(CC)c(cc2=O)C(=O)O)C(=O)O

InChI 1/C19H17NO7/c1-3-5-9-16-10(13(21)7-12(18(23)24)20(16)4-2)6-11-14(22)8-15(19(25)26)27-17(9)11/h6-8H,3-5H2,1-2H3,(H,23,24)(H,25,26)/f/h23,25H

InChI_3D 1S/C19H17NO7/c1-3-5-9-16-10(13(21)7-12(18(23)24)20(16)4-2)6-11-14(22)8-15(19(25)26)27-17(9)11/h6-8H,3-5H2,1-2H3,(H,23,24)(H,25,26)

AuxInfo 1/1/N:15,16,18,19,17,1,7,8,4,2,3,11,9,10,12,5,6,13,14,20,21,22,23,26,24,27,25/E:(23,24)(25,26)/F:15,16,18,19,17,1,7,8,4,2,3,11,9,10,12,5,6,13,14,20,21,22,26,23,27,24,25/rA:44nCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s2s7;s3s8;d7;d8;s11;s12;;;s4;s15s17;s16;s5s11s19;d9;d10;d13;d14;s6s12;s13;s14;s1;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s26;s27;/rC:2.6095,-.5113,0;1.7424,-.0104,0;3.4785,-.0157,0;2.6103,1.5028,0;1.7426,.9968,0;3.483,.9962,0;;5.2271,-.0235,0;.8634,-.5044,0;4.3478,-.5228,0;.0049,1.0056,0;5.2316,.9884,0;-.8598,1.5079,0;6.1003,1.4837,0;2.6066,5.2528,0;.8812,3.5068,0;2.6086,3.2528,0;2.6076,4.2528,0;.8775,2.5068,0;.8737,1.5068,0;.855,-1.5044,0;4.342,-1.5228,0;-.8572,2.5079,0;6.9636,.9789,0;4.3567,1.5011,0;-1.7271,1.0101,0;6.1058,2.4837,0;2.6081,-1.0113,0;-.4343,-.2478,0;5.6587,-.276,0;2.1066,5.2523,0;3.1066,5.2533,0;2.6061,5.7528,0;.3812,3.5087,0;1.3812,3.5049,0;.8831,4.0068,0;2.1086,3.2523,0;3.1086,3.2533,0;3.1076,4.2533,0;2.1076,4.2523,0;1.3775,2.5049,0;.3775,2.5087,0;-2.1595,1.2613,0;6.5402,2.7313,0;

Duplicates DB00716

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00716.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00716.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00716.sdf

Formula	C₁₉H₁₇NO₇
MW	371.35
InChIKey	RQTOOFIXOKYGAN-HPRFPMAVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.69
logP	2.4767
PSA	126.81
MR	98.8176
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-220.46682
PM7_Total_Energy_ev	-4815.6961
PM7_Electronic_Energy_ev	-37198.23926
PM7_Dipole_Debye	8.92073
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.262
PM7_LUMO_Energy_ev	-1.619
PM7_COSMO_Area_square_ang	353.19
PM7_COSMO_Volue_cubic_ang	416.14
PM7_Electron_Affinity_ev	1.619
PM7_Ionization_Energy_ev	9.262
PM7_Energy_Gap_ev	7.643
PM7_Global_Hardness_ev	3.8215
PM7_Global_Softness_ev	0.2616773518251995
PM7_Chemical_Potential_ev	-5.4405
PM7_Electronigativity_ev	5.4405
PM7_Back_Donation_Energy_ev	-0.955375
PM7_Electrophilicity_ev	3.872699234593746
OPENEYE_Name	9-ethyl-4,6-dioxo-10-propyl-pyrano[3,2-g]quinoline-2,8-dicarboxylic acid
SMILES	c1c2c(c(c3c1c(=O)cc(o3)C(=O)O)CCC)n(c(cc2=O)C(=O)O)CC
Canonical_SMILES	CCCc1c2oc(cc(=O)c2cc2c1n(CC)c(cc2=O)C(=O)O)C(=O)O
InChI	1/C19H17NO7/c1-3-5-9-16-10(13(21)7-12(18(23)24)20(16)4-2)6-11-14(22)8-15(19(25)26)27-17(9)11/h6-8H,3-5H2,1-2H3,(H,23,24)(H,25,26)/f/h23,25H
InChI_3D	1S/C19H17NO7/c1-3-5-9-16-10(13(21)7-12(18(23)24)20(16)4-2)6-11-14(22)8-15(19(25)26)27-17(9)11/h6-8H,3-5H2,1-2H3,(H,23,24)(H,25,26)
AuxInfo	1/1/N:15,16,18,19,17,1,7,8,4,2,3,11,9,10,12,5,6,13,14,20,21,22,23,26,24,27,25/E:(23,24)(25,26)/F:15,16,18,19,17,1,7,8,4,2,3,11,9,10,12,5,6,13,14,20,21,22,26,23,27,24,25/rA:44nCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s2s7;s3s8;d7;d8;s11;s12;;;s4;s15s17;s16;s5s11s19;d9;d10;d13;d14;s6s12;s13;s14;s1;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s26;s27;/rC:2.6095,-.5113,0;1.7424,-.0104,0;3.4785,-.0157,0;2.6103,1.5028,0;1.7426,.9968,0;3.483,.9962,0;;5.2271,-.0235,0;.8634,-.5044,0;4.3478,-.5228,0;.0049,1.0056,0;5.2316,.9884,0;-.8598,1.5079,0;6.1003,1.4837,0;2.6066,5.2528,0;.8812,3.5068,0;2.6086,3.2528,0;2.6076,4.2528,0;.8775,2.5068,0;.8737,1.5068,0;.855,-1.5044,0;4.342,-1.5228,0;-.8572,2.5079,0;6.9636,.9789,0;4.3567,1.5011,0;-1.7271,1.0101,0;6.1058,2.4837,0;2.6081,-1.0113,0;-.4343,-.2478,0;5.6587,-.276,0;2.1066,5.2523,0;3.1066,5.2533,0;2.6061,5.7528,0;.3812,3.5087,0;1.3812,3.5049,0;.8831,4.0068,0;2.1086,3.2523,0;3.1086,3.2533,0;3.1076,4.2533,0;2.1076,4.2523,0;1.3775,2.5049,0;.3775,2.5087,0;-2.1595,1.2613,0;6.5402,2.7313,0;
Duplicates	DB00716
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00716.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00716.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00716.sdf