CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195999_t0 (2538756)

Formula C₂₈H₂₅N₃O₇

MW 515.52

InChIKey BBFZTIZYADOYEZ-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 10

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.43

logP 4.9372

PSA 140.2

MR 141.932

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -82.33426

PM7_Total_Energy_ev -6397.22134

PM7_Electronic_Energy_ev -55290.10489

PM7_Dipole_Debye 4.22272

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.101

PM7_LUMO_Energy_ev -1.98

PM7_COSMO_Area_square_ang 530.35

PM7_COSMO_Volue_cubic_ang 593.94

PM7_Electron_Affinity_ev 1.98

PM7_Ionization_Energy_ev 9.101

PM7_Energy_Gap_ev 7.121

PM7_Global_Hardness_ev 3.5605

PM7_Global_Softness_ev 0.2808594298553574

PM7_Chemical_Potential_ev -5.5405

PM7_Electronigativity_ev 5.5405

PM7_Back_Donation_Energy_ev -0.890125

PM7_Electrophilicity_ev 4.310790654402472

OPENEYE_Name ~{N}-(2-methoxyethyl)-6-[(~{E})-3-(5-nitro-2-furyl)prop-2-enoyl]-4-oxo-1-(p-tolylmethyl)quinoline-3-carboxamide

SMILES c1cc2c(cc1C(=O)C=Cc3ccc(o3)[N+](=O)[O-])c(=O)c(cn2Cc4ccc(cc4)C)C(=O)NCCOC

Canonical_SMILES COCCNC(=O)c1cn(Cc2ccc(cc2)C)c2c(c1=O)cc(cc2)C(=O)/C=C/c1ccc(o1)[N](=O)O

InChI 1/C28H25N3O7/c1-18-3-5-19(6-4-18)16-30-17-23(28(34)29-13-14-37-2)27(33)22-15-20(7-10-24(22)30)25(32)11-8-21-9-12-26(38-21)31(35)36/h3-12,15,17H,13-14,16H2,1-2H3,(H,29,34)/f/h29H

InChI_3D 1S/C28H26N3O7/c1-18-3-5-19(6-4-18)16-30-17-23(28(34)29-13-14-37-2)27(33)22-15-20(7-10-24(22)30)25(32)11-8-21-9-12-26(38-21)31(35)36/h3-12,15,17H,13-14,16H2,1-2H3,(H,29,34)(H,35,36)/b11-8+

AuxInfo 1/1/N:24,25,2,3,4,5,1,20,7,6,21,8,27,28,9,26,17,12,13,11,15,10,19,14,22,16,18,23,30,29,31,34,33,35,32,36,38,37/E:(3,4)(5,6)(35,36)/F:m/E:m/CRV:31.5/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+O-OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;s7;;s9;s1d9;s2d3;s4d5;s6d10;d7;d8;;s10;d17s18;s15;w20;s11s21;s19;s12;;s13;;s27;s14s17s26;s23s27;s16;s31;d18;d22;d23;d31;s15s16;s25s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s20;s21;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s30;/rC:0,1.0089,0;3.4902,5.0229,0;1.7552,5.0279,0;3.4873,4.0177,0;1.7523,4.0227,0;.8707,1.5185,0;-3.5671,.9895,0;-4.5469,1.1967,0;.8707,-.4993,0;1.7371,0,0;;2.6242,5.5229,0;2.6183,3.5125,0;1.7414,1.0089,0;-3.4641,-.0051,0;-5.0489,.33,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;-2.5973,-.5038,0;-1.732,-.0025,0;-.8653,-.5013,0;4.9911,-.8908,0;2.6271,6.5229,0;5.8824,3.6043,0;2.6154,2.5125,0;5.8655,.6043,0;5.8712,1.6043,0;2.6125,1.5125,0;5.8599,-.3957,0;-6.0434,.2258,0;-6.4505,-.6876,0;2.5983,-1.5053,0;-.8638,-1.5013,0;4.9855,-1.8908,0;-6.6309,1.0351,0;-4.3762,-.4161,0;5.8768,2.6043,0;-.4338,1.2576,0;3.9236,5.2722,0;1.3233,5.2798,0;3.9203,3.7677,0;1.3178,3.7753,0;.8707,2.0185,0;-3.1954,1.324,0;-4.7502,1.6535,0;.8712,-.9993,0;3.9191,1.2491,0;-2.5966,-1.0038,0;-1.7328,.4975,0;2.1271,6.5243,0;3.1271,6.5214,0;2.6286,7.0229,0;6.3824,3.6015,0;5.3824,3.6071,0;5.8852,4.1043,0;2.1154,2.514,0;3.1154,2.511,0;5.3655,.6071,0;6.3655,.6015,0;6.3711,1.6015,0;5.3712,1.6071,0;6.2915,-.6481,0;

Duplicates CHEMBL5195999_t0;CHEMBL5195999_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195999_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195999_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195999_t0.sdf

Formula	C₂₈H₂₅N₃O₇
MW	515.52
InChIKey	BBFZTIZYADOYEZ-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	10
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.43
logP	4.9372
PSA	140.2
MR	141.932
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-82.33426
PM7_Total_Energy_ev	-6397.22134
PM7_Electronic_Energy_ev	-55290.10489
PM7_Dipole_Debye	4.22272
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.101
PM7_LUMO_Energy_ev	-1.98
PM7_COSMO_Area_square_ang	530.35
PM7_COSMO_Volue_cubic_ang	593.94
PM7_Electron_Affinity_ev	1.98
PM7_Ionization_Energy_ev	9.101
PM7_Energy_Gap_ev	7.121
PM7_Global_Hardness_ev	3.5605
PM7_Global_Softness_ev	0.2808594298553574
PM7_Chemical_Potential_ev	-5.5405
PM7_Electronigativity_ev	5.5405
PM7_Back_Donation_Energy_ev	-0.890125
PM7_Electrophilicity_ev	4.310790654402472
OPENEYE_Name	~{N}-(2-methoxyethyl)-6-[(~{E})-3-(5-nitro-2-furyl)prop-2-enoyl]-4-oxo-1-(p-tolylmethyl)quinoline-3-carboxamide
SMILES	c1cc2c(cc1C(=O)C=Cc3ccc(o3)[N+](=O)[O-])c(=O)c(cn2Cc4ccc(cc4)C)C(=O)NCCOC
Canonical_SMILES	COCCNC(=O)c1cn(Cc2ccc(cc2)C)c2c(c1=O)cc(cc2)C(=O)/C=C/c1ccc(o1)[N](=O)O
InChI	1/C28H25N3O7/c1-18-3-5-19(6-4-18)16-30-17-23(28(34)29-13-14-37-2)27(33)22-15-20(7-10-24(22)30)25(32)11-8-21-9-12-26(38-21)31(35)36/h3-12,15,17H,13-14,16H2,1-2H3,(H,29,34)/f/h29H
InChI_3D	1S/C28H26N3O7/c1-18-3-5-19(6-4-18)16-30-17-23(28(34)29-13-14-37-2)27(33)22-15-20(7-10-24(22)30)25(32)11-8-21-9-12-26(38-21)31(35)36/h3-12,15,17H,13-14,16H2,1-2H3,(H,29,34)(H,35,36)/b11-8+
AuxInfo	1/1/N:24,25,2,3,4,5,1,20,7,6,21,8,27,28,9,26,17,12,13,11,15,10,19,14,22,16,18,23,30,29,31,34,33,35,32,36,38,37/E:(3,4)(5,6)(35,36)/F:m/E:m/CRV:31.5/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+O-OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;s7;;s9;s1d9;s2d3;s4d5;s6d10;d7;d8;;s10;d17s18;s15;w20;s11s21;s19;s12;;s13;;s27;s14s17s26;s23s27;s16;s31;d18;d22;d23;d31;s15s16;s25s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s20;s21;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s30;/rC:0,1.0089,0;3.4902,5.0229,0;1.7552,5.0279,0;3.4873,4.0177,0;1.7523,4.0227,0;.8707,1.5185,0;-3.5671,.9895,0;-4.5469,1.1967,0;.8707,-.4993,0;1.7371,0,0;;2.6242,5.5229,0;2.6183,3.5125,0;1.7414,1.0089,0;-3.4641,-.0051,0;-5.0489,.33,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;-2.5973,-.5038,0;-1.732,-.0025,0;-.8653,-.5013,0;4.9911,-.8908,0;2.6271,6.5229,0;5.8824,3.6043,0;2.6154,2.5125,0;5.8655,.6043,0;5.8712,1.6043,0;2.6125,1.5125,0;5.8599,-.3957,0;-6.0434,.2258,0;-6.4505,-.6876,0;2.5983,-1.5053,0;-.8638,-1.5013,0;4.9855,-1.8908,0;-6.6309,1.0351,0;-4.3762,-.4161,0;5.8768,2.6043,0;-.4338,1.2576,0;3.9236,5.2722,0;1.3233,5.2798,0;3.9203,3.7677,0;1.3178,3.7753,0;.8707,2.0185,0;-3.1954,1.324,0;-4.7502,1.6535,0;.8712,-.9993,0;3.9191,1.2491,0;-2.5966,-1.0038,0;-1.7328,.4975,0;2.1271,6.5243,0;3.1271,6.5214,0;2.6286,7.0229,0;6.3824,3.6015,0;5.3824,3.6071,0;5.8852,4.1043,0;2.1154,2.514,0;3.1154,2.511,0;5.3655,.6071,0;6.3655,.6015,0;6.3711,1.6015,0;5.3712,1.6071,0;6.2915,-.6481,0;
Duplicates	CHEMBL5195999_t0;CHEMBL5195999_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195999_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195999_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195999_t0.sdf