CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186736 (2528609)

Formula C₂₇H₂₁N₃O₄

MW 451.48

InChIKey VEHCJXXXQGBSHB-TVBGBDJRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 5.77

logP 5.8465

PSA 96.83

MR 131.107

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -12.64214

PM7_Total_Energy_ev -5337.41372

PM7_Electronic_Energy_ev -42722.31576

PM7_Dipole_Debye 4.428

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.444

PM7_LUMO_Energy_ev -1.31

PM7_COSMO_Area_square_ang 466.18

PM7_COSMO_Volue_cubic_ang 519.28

PM7_Electron_Affinity_ev 1.31

PM7_Ionization_Energy_ev 8.444

PM7_Energy_Gap_ev 7.134

PM7_Global_Hardness_ev 3.567

PM7_Global_Softness_ev 0.28034763106251753

PM7_Chemical_Potential_ev -4.877

PM7_Electronigativity_ev 4.877

PM7_Back_Donation_Energy_ev -0.89175

PM7_Electrophilicity_ev 3.3340522848331933

OPENEYE_Name 4-[3-[(~{E})-(benzo[e]benzofuran-2-carbonylhydrazono)methyl]-2,5-dimethyl-pyrrol-1-yl]benzoic acid

SMILES c1ccc2c(c1)ccc3c2cc(o3)C(=O)NN=Cc4cc(n(c4C)c5ccc(cc5)C(=O)O)C

Canonical_SMILES O=C(c1oc2c(c1)c1ccccc1cc2)N/N=C/c1cc(n(c1C)c1ccc(cc1)C(=O)O)C

InChI 1/C27H21N3O4/c1-16-13-20(17(2)30(16)21-10-7-19(8-11-21)27(32)33)15-28-29-26(31)25-14-23-22-6-4-3-5-18(22)9-12-24(23)34-25/h3-15H,1-2H3,(H,29,31)(H,32,33)/f/h29,32H

InChI_3D 1S/C27H21N3O4/c1-16-13-20(17(2)30(16)21-10-7-19(8-11-21)27(32)33)15-28-29-26(31)25-14-23-22-6-4-3-5-18(22)9-12-24(23)34-25/h3-15H,1-2H3,(H,29,31)(H,32,33)/b28-15+

AuxInfo 1/1/N:26,27,1,2,3,4,6,7,5,8,9,10,12,11,23,21,22,13,16,17,18,14,15,19,20,25,24,28,30,29,32,31,34,33/E:(7,8)(10,11)(32,33)/F:26,27,1,2,3,4,6,7,5,8,9,10,12,11,23,21,22,13,16,17,18,14,15,19,20,25,24,28,30,29,32,34,31,33/E:(7,8)(10,11)/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d6;s7;d5;;;d3s5;d4s13;s11s14;s6d7;s12;s8d9;s10d15;d11;d12;d17;s17;s16;s20;s21;s22;w23;s18s21s22;s25s28;d24;d25;s19s20;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s26;s26;s26;s27;s27;s27;s30;s34;/rC:5.5829,-6.7653,0;4.6634,-6.3582,0;6.3895,-6.1733,0;4.5505,-5.359,0;7.0934,-4.5866,0;1.3645,4.0568,0;-.3705,4.0542,0;1.366,3.0516,0;-.369,3.049,0;6.9879,-3.5872,0;4.4386,-3.181,0;;6.2863,-5.177,0;5.3663,-4.771,0;5.2533,-3.7745,0;.4962,4.553,0;1.0015,0,0;.4993,2.5426,0;6.0697,-3.1831,0;4.7512,-2.2225,0;-.3065,.9518,0;1.3133,.9518,0;1.5883,-.8097,0;.4947,5.553,0;4.1644,-1.4128,0;-1.2577,1.2604,0;2.2648,1.2595,0;2.583,-.7064,0;.5008,1.5426,0;3.1698,-1.5161,0;1.3599,6.0543,0;4.5722,-.4997,0;5.7594,-2.2239,0;-.3721,6.0517,0;5.6369,-7.2624,0;4.2604,-6.654,0;6.8466,-6.3759,0;4.0934,-5.1565,0;7.5505,-4.7891,0;1.7967,4.3081,0;-.8036,4.3041,0;1.8001,2.8036,0;-.8024,2.7996,0;7.3917,-3.2924,0;3.9629,-3.335,0;-.2944,-.4041,0;1.3844,-1.2663,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;2.4186,.7837,0;2.1109,1.7352,0;2.7405,1.4133,0;2.9658,-1.9726,0;-.3729,6.5517,0;

Duplicates CHEMBL5186736

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186736.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186736.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186736.sdf

Formula	C₂₇H₂₁N₃O₄
MW	451.48
InChIKey	VEHCJXXXQGBSHB-TVBGBDJRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	5.77
logP	5.8465
PSA	96.83
MR	131.107
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-12.64214
PM7_Total_Energy_ev	-5337.41372
PM7_Electronic_Energy_ev	-42722.31576
PM7_Dipole_Debye	4.428
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.444
PM7_LUMO_Energy_ev	-1.31
PM7_COSMO_Area_square_ang	466.18
PM7_COSMO_Volue_cubic_ang	519.28
PM7_Electron_Affinity_ev	1.31
PM7_Ionization_Energy_ev	8.444
PM7_Energy_Gap_ev	7.134
PM7_Global_Hardness_ev	3.567
PM7_Global_Softness_ev	0.28034763106251753
PM7_Chemical_Potential_ev	-4.877
PM7_Electronigativity_ev	4.877
PM7_Back_Donation_Energy_ev	-0.89175
PM7_Electrophilicity_ev	3.3340522848331933
OPENEYE_Name	4-[3-[(~{E})-(benzo[e]benzofuran-2-carbonylhydrazono)methyl]-2,5-dimethyl-pyrrol-1-yl]benzoic acid
SMILES	c1ccc2c(c1)ccc3c2cc(o3)C(=O)NN=Cc4cc(n(c4C)c5ccc(cc5)C(=O)O)C
Canonical_SMILES	O=C(c1oc2c(c1)c1ccccc1cc2)N/N=C/c1cc(n(c1C)c1ccc(cc1)C(=O)O)C
InChI	1/C27H21N3O4/c1-16-13-20(17(2)30(16)21-10-7-19(8-11-21)27(32)33)15-28-29-26(31)25-14-23-22-6-4-3-5-18(22)9-12-24(23)34-25/h3-15H,1-2H3,(H,29,31)(H,32,33)/f/h29,32H
InChI_3D	1S/C27H21N3O4/c1-16-13-20(17(2)30(16)21-10-7-19(8-11-21)27(32)33)15-28-29-26(31)25-14-23-22-6-4-3-5-18(22)9-12-24(23)34-25/h3-15H,1-2H3,(H,29,31)(H,32,33)/b28-15+
AuxInfo	1/1/N:26,27,1,2,3,4,6,7,5,8,9,10,12,11,23,21,22,13,16,17,18,14,15,19,20,25,24,28,30,29,32,31,34,33/E:(7,8)(10,11)(32,33)/F:26,27,1,2,3,4,6,7,5,8,9,10,12,11,23,21,22,13,16,17,18,14,15,19,20,25,24,28,30,29,32,34,31,33/E:(7,8)(10,11)/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d6;s7;d5;;;d3s5;d4s13;s11s14;s6d7;s12;s8d9;s10d15;d11;d12;d17;s17;s16;s20;s21;s22;w23;s18s21s22;s25s28;d24;d25;s19s20;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s26;s26;s26;s27;s27;s27;s30;s34;/rC:5.5829,-6.7653,0;4.6634,-6.3582,0;6.3895,-6.1733,0;4.5505,-5.359,0;7.0934,-4.5866,0;1.3645,4.0568,0;-.3705,4.0542,0;1.366,3.0516,0;-.369,3.049,0;6.9879,-3.5872,0;4.4386,-3.181,0;;6.2863,-5.177,0;5.3663,-4.771,0;5.2533,-3.7745,0;.4962,4.553,0;1.0015,0,0;.4993,2.5426,0;6.0697,-3.1831,0;4.7512,-2.2225,0;-.3065,.9518,0;1.3133,.9518,0;1.5883,-.8097,0;.4947,5.553,0;4.1644,-1.4128,0;-1.2577,1.2604,0;2.2648,1.2595,0;2.583,-.7064,0;.5008,1.5426,0;3.1698,-1.5161,0;1.3599,6.0543,0;4.5722,-.4997,0;5.7594,-2.2239,0;-.3721,6.0517,0;5.6369,-7.2624,0;4.2604,-6.654,0;6.8466,-6.3759,0;4.0934,-5.1565,0;7.5505,-4.7891,0;1.7967,4.3081,0;-.8036,4.3041,0;1.8001,2.8036,0;-.8024,2.7996,0;7.3917,-3.2924,0;3.9629,-3.335,0;-.2944,-.4041,0;1.3844,-1.2663,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;2.4186,.7837,0;2.1109,1.7352,0;2.7405,1.4133,0;2.9658,-1.9726,0;-.3729,6.5517,0;
Duplicates	CHEMBL5186736
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186736.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186736.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186736.sdf