CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16184_t0 (12892)

Formula C₂₅H₂₂N₄O₅

MW 458.47

InChIKey BDGGFTDRPHKXFC-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 60

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 5.57

logP 3.9934

PSA 127.73

MR 134.923

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.09818

PM7_Total_Energy_ev -5586.21957

PM7_Electronic_Energy_ev -45743.21466

PM7_Dipole_Debye 3.18642

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.635

PM7_LUMO_Energy_ev -1.551

PM7_COSMO_Area_square_ang 462.52

PM7_COSMO_Volue_cubic_ang 516.26

PM7_Electron_Affinity_ev 1.551

PM7_Ionization_Energy_ev 8.635

PM7_Energy_Gap_ev 7.084

PM7_Global_Hardness_ev 3.542

PM7_Global_Softness_ev 0.282326369282891

PM7_Chemical_Potential_ev -5.093

PM7_Electronigativity_ev 5.093

PM7_Back_Donation_Energy_ev -0.8855

PM7_Electrophilicity_ev 3.661582298136646

OPENEYE_Name 5-[2-hydroxy-3-[(2~{Z})-2-(3-methyl-5-oxo-1-tetralin-6-yl-pyrazol-4-ylidene)hydrazino]phenyl]furan-2-carboxylic acid

SMILES c1cc(c(c(c1)NN=C2C(=NN(C2=O)c3ccc4c(c3)CCCC4)C)O)c5ccc(o5)C(=O)O

Canonical_SMILES CC1=NN(C(=O)/C/1=NNc1cccc(c1O)c1ccc(o1)C(=O)O)c1ccc2c(c1)CCCC2

InChI 1/C25H22N4O5/c1-14-22(24(31)29(28-14)17-10-9-15-5-2-3-6-16(15)13-17)27-26-19-8-4-7-18(23(19)30)20-11-12-21(34-20)25(32)33/h4,7-13,26,30H,2-3,5-6H2,1H3,(H,32,33)/f/h32H

InChI_3D 1S/C25H22N4O5/c1-14-22(24(31)29(28-14)17-10-9-15-5-2-3-6-16(15)13-17)27-26-19-8-4-7-18(23(19)30)20-11-12-21(34-20)25(32)33/h4,7-13,26,30H,2-3,5-6H2,1H3,(H,32,33)/b27-22-

AuxInfo 1/1/N:25,23,24,1,21,22,2,5,3,4,6,7,8,18,10,11,12,9,13,15,16,17,14,19,20,29,27,26,28,33,30,31,34,32/E:(32,33)/F:25,23,24,1,21,22,2,5,3,4,6,7,8,18,10,11,12,9,13,15,16,17,14,19,20,29,27,26,28,33,30,34,31,32/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;s6;;s2;s3;s8d10;s4d8;d5;d9s13;d6s9;d7;;s17;s17;s16;s10;s11;s21;s22s23;s18;d18;w17;s12s19s26;s13s27;d19;d20;s15s16;s14;s20;s1;s2;s3;s4;s5;s6;s7;s8;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s29;s33;s34;/rC:-.9506,-4.2565,0;-1.9456,-4.1565,0;3.9613,.8911,0;3.0093,.5833,0;-.3618,-3.4482,0;-3.8523,-2.2737,0;-4.831,-2.486,0;2.4724,2.2434,0;-2.356,-3.2389,0;4.1772,1.8692,0;3.4318,2.5444,0;2.2648,1.2595,0;-.7722,-2.5306,0;-1.7713,-2.4212,0;-3.351,-3.1389,0;-4.934,-3.4823,0;;-.3065,.9518,0;1.0015,0,0;-5.7986,-3.9847,0;5.1292,2.1754,0;3.6385,3.5257,0;5.3438,3.1571,0;4.5985,3.8323,0;-1.2577,1.2604,0;.5008,1.5426,0;-.5888,-.8082,0;1.3133,.9518,0;-.1833,-1.7223,0;1.5883,-.8097,0;-6.666,-3.4871,0;-4.0147,-3.8874,0;-2.1796,-1.5084,0;-5.7958,-4.9847,0;-.7465,-4.7129,0;-2.2383,-4.5619,0;4.3313,.5549,0;2.9039,.0946,0;.1355,-3.5004,0;-3.6502,-1.8163,0;-5.2036,-2.1526,0;2.1023,2.5795,0;5.6288,2.1555,0;5.1968,1.68,0;3.1388,3.5434,0;3.5703,4.021,0;5.6104,3.5801,0;5.8065,2.9675,0;4.3656,4.2748,0;4.9936,4.1386,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;.3139,-1.7752,0;-2.6769,-1.4569,0;-6.2281,-5.2359,0;

Duplicates DB16184_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16184_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16184_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16184_t0.sdf

Formula	C₂₅H₂₂N₄O₅
MW	458.47
InChIKey	BDGGFTDRPHKXFC-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	60
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	5.57
logP	3.9934
PSA	127.73
MR	134.923
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.09818
PM7_Total_Energy_ev	-5586.21957
PM7_Electronic_Energy_ev	-45743.21466
PM7_Dipole_Debye	3.18642
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.635
PM7_LUMO_Energy_ev	-1.551
PM7_COSMO_Area_square_ang	462.52
PM7_COSMO_Volue_cubic_ang	516.26
PM7_Electron_Affinity_ev	1.551
PM7_Ionization_Energy_ev	8.635
PM7_Energy_Gap_ev	7.084
PM7_Global_Hardness_ev	3.542
PM7_Global_Softness_ev	0.282326369282891
PM7_Chemical_Potential_ev	-5.093
PM7_Electronigativity_ev	5.093
PM7_Back_Donation_Energy_ev	-0.8855
PM7_Electrophilicity_ev	3.661582298136646
OPENEYE_Name	5-[2-hydroxy-3-[(2~{Z})-2-(3-methyl-5-oxo-1-tetralin-6-yl-pyrazol-4-ylidene)hydrazino]phenyl]furan-2-carboxylic acid
SMILES	c1cc(c(c(c1)NN=C2C(=NN(C2=O)c3ccc4c(c3)CCCC4)C)O)c5ccc(o5)C(=O)O
Canonical_SMILES	CC1=NN(C(=O)/C/1=NNc1cccc(c1O)c1ccc(o1)C(=O)O)c1ccc2c(c1)CCCC2
InChI	1/C25H22N4O5/c1-14-22(24(31)29(28-14)17-10-9-15-5-2-3-6-16(15)13-17)27-26-19-8-4-7-18(23(19)30)20-11-12-21(34-20)25(32)33/h4,7-13,26,30H,2-3,5-6H2,1H3,(H,32,33)/f/h32H
InChI_3D	1S/C25H22N4O5/c1-14-22(24(31)29(28-14)17-10-9-15-5-2-3-6-16(15)13-17)27-26-19-8-4-7-18(23(19)30)20-11-12-21(34-20)25(32)33/h4,7-13,26,30H,2-3,5-6H2,1H3,(H,32,33)/b27-22-
AuxInfo	1/1/N:25,23,24,1,21,22,2,5,3,4,6,7,8,18,10,11,12,9,13,15,16,17,14,19,20,29,27,26,28,33,30,31,34,32/E:(32,33)/F:25,23,24,1,21,22,2,5,3,4,6,7,8,18,10,11,12,9,13,15,16,17,14,19,20,29,27,26,28,33,30,34,31,32/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;s6;;s2;s3;s8d10;s4d8;d5;d9s13;d6s9;d7;;s17;s17;s16;s10;s11;s21;s22s23;s18;d18;w17;s12s19s26;s13s27;d19;d20;s15s16;s14;s20;s1;s2;s3;s4;s5;s6;s7;s8;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s29;s33;s34;/rC:-.9506,-4.2565,0;-1.9456,-4.1565,0;3.9613,.8911,0;3.0093,.5833,0;-.3618,-3.4482,0;-3.8523,-2.2737,0;-4.831,-2.486,0;2.4724,2.2434,0;-2.356,-3.2389,0;4.1772,1.8692,0;3.4318,2.5444,0;2.2648,1.2595,0;-.7722,-2.5306,0;-1.7713,-2.4212,0;-3.351,-3.1389,0;-4.934,-3.4823,0;;-.3065,.9518,0;1.0015,0,0;-5.7986,-3.9847,0;5.1292,2.1754,0;3.6385,3.5257,0;5.3438,3.1571,0;4.5985,3.8323,0;-1.2577,1.2604,0;.5008,1.5426,0;-.5888,-.8082,0;1.3133,.9518,0;-.1833,-1.7223,0;1.5883,-.8097,0;-6.666,-3.4871,0;-4.0147,-3.8874,0;-2.1796,-1.5084,0;-5.7958,-4.9847,0;-.7465,-4.7129,0;-2.2383,-4.5619,0;4.3313,.5549,0;2.9039,.0946,0;.1355,-3.5004,0;-3.6502,-1.8163,0;-5.2036,-2.1526,0;2.1023,2.5795,0;5.6288,2.1555,0;5.1968,1.68,0;3.1388,3.5434,0;3.5703,4.021,0;5.6104,3.5801,0;5.8065,2.9675,0;4.3656,4.2748,0;4.9936,4.1386,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;.3139,-1.7752,0;-2.6769,-1.4569,0;-6.2281,-5.2359,0;
Duplicates	DB16184_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16184_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16184_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16184_t0.sdf