CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07257 (6662)

Formula C₁₉H₁₅ClN₂O₃

MW 354.79

InChIKey WHMQZCPGFZBLBG-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.64

logP 2.673

PSA 75.09

MR 100.164

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.18897

PM7_Total_Energy_ev -4060.80444

PM7_Electronic_Energy_ev -31150.16398

PM7_Dipole_Debye 4.79463

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.686

PM7_LUMO_Energy_ev -1.428

PM7_COSMO_Area_square_ang 336.84

PM7_COSMO_Volue_cubic_ang 394.74

PM7_Electron_Affinity_ev 1.428

PM7_Ionization_Energy_ev 8.686

PM7_Energy_Gap_ev 7.258

PM7_Global_Hardness_ev 3.629

PM7_Global_Softness_ev 0.27555800496004407

PM7_Chemical_Potential_ev -5.057

PM7_Electronigativity_ev 5.057

PM7_Back_Donation_Energy_ev -0.90725

PM7_Electrophilicity_ev 3.523456737393221

OPENEYE_Name 4-(2-chlorophenyl)-8-(2-hydroxyethyl)-6-methyl-pyrrolo[3,4-e]indole-1,3-dione

SMILES c1ccc(c(c1)c2cc3c(c4c2C(=O)NC4=O)c(cn3C)CCO)Cl

Canonical_SMILES OCCc1cn(c2c1c1c(=O)[nH]c(=O)c1c(c2)c1ccccc1Cl)C

InChI 1/C19H15ClN2O3/c1-22-9-10(6-7-23)15-14(22)8-12(11-4-2-3-5-13(11)20)16-17(15)19(25)21-18(16)24/h2-5,8-9,23H,6-7H2,1H3,(H,21,24,25)/f/h21H

InChI_3D 1S/C19H15ClN2O3/c1-22-9-10(6-7-23)15-14(22)8-12(11-4-2-3-5-13(11)20)16-17(15)19(25)21-18(16)24/h2-5,8-9,23H,6-7H2,1H3,(H,21,24,25)

AuxInfo 1/1/N:17,1,2,3,4,18,19,5,6,12,8,9,14,13,7,11,10,16,15,25,21,20,24,23,22/F:m/rA:40nCCCCCCCCCCCCCCCCCCCNNOOOClHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d3;d5s8;s7;s9d10;d6s7;s5d7;d4s8;s10;s11;;s12;s18;s6s13s17;s15s16;d15;d16;s19;s14;s1;s2;s3;s4;s5;s6;s17;s17;s17;s18;s18;s19;s19;s21;s24;/rC:4.9758,4.4571,0;4.4821,5.3268,0;4.4746,3.5918,0;3.4769,5.3311,0;1.584,2.0818,0;;1.5812,.3442,0;3.4694,3.5961,0;2.5923,2.0818,0;2.5895,.3345,0;3.0937,1.2078,0;.9156,-.4022,0;1.077,1.2078,0;2.9654,4.4658,0;3.2641,-.4148,0;4.0799,.9981,0;-.6464,1.6607,0;1.1283,-1.3793,0;1.341,-2.3564,0;.0999,.9951,0;4.1854,-.0047,0;3.0561,-1.3929,0;4.823,1.6672,0;1.5537,-3.3336,0;1.9655,4.4702,0;5.4758,4.455,0;4.7346,5.7583,0;4.7233,3.1581,0;3.2301,5.7659,0;1.3344,2.5151,0;-.4318,-.2521,0;-.9792,1.2875,0;-1.0196,1.9935,0;-.3137,2.0338,0;1.6169,-1.273,0;.6397,-1.4857,0;1.8295,-2.2501,0;.8524,-2.4628,0;4.6184,-.2547,0;2.03,-3.4857,0;

Duplicates DB07257

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07257.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07257.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07257.sdf

Formula	C₁₉H₁₅ClN₂O₃
MW	354.79
InChIKey	WHMQZCPGFZBLBG-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.64
logP	2.673
PSA	75.09
MR	100.164
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.18897
PM7_Total_Energy_ev	-4060.80444
PM7_Electronic_Energy_ev	-31150.16398
PM7_Dipole_Debye	4.79463
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.686
PM7_LUMO_Energy_ev	-1.428
PM7_COSMO_Area_square_ang	336.84
PM7_COSMO_Volue_cubic_ang	394.74
PM7_Electron_Affinity_ev	1.428
PM7_Ionization_Energy_ev	8.686
PM7_Energy_Gap_ev	7.258
PM7_Global_Hardness_ev	3.629
PM7_Global_Softness_ev	0.27555800496004407
PM7_Chemical_Potential_ev	-5.057
PM7_Electronigativity_ev	5.057
PM7_Back_Donation_Energy_ev	-0.90725
PM7_Electrophilicity_ev	3.523456737393221
OPENEYE_Name	4-(2-chlorophenyl)-8-(2-hydroxyethyl)-6-methyl-pyrrolo[3,4-e]indole-1,3-dione
SMILES	c1ccc(c(c1)c2cc3c(c4c2C(=O)NC4=O)c(cn3C)CCO)Cl
Canonical_SMILES	OCCc1cn(c2c1c1c(=O)[nH]c(=O)c1c(c2)c1ccccc1Cl)C
InChI	1/C19H15ClN2O3/c1-22-9-10(6-7-23)15-14(22)8-12(11-4-2-3-5-13(11)20)16-17(15)19(25)21-18(16)24/h2-5,8-9,23H,6-7H2,1H3,(H,21,24,25)/f/h21H
InChI_3D	1S/C19H15ClN2O3/c1-22-9-10(6-7-23)15-14(22)8-12(11-4-2-3-5-13(11)20)16-17(15)19(25)21-18(16)24/h2-5,8-9,23H,6-7H2,1H3,(H,21,24,25)
AuxInfo	1/1/N:17,1,2,3,4,18,19,5,6,12,8,9,14,13,7,11,10,16,15,25,21,20,24,23,22/F:m/rA:40nCCCCCCCCCCCCCCCCCCCNNOOOClHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d3;d5s8;s7;s9d10;d6s7;s5d7;d4s8;s10;s11;;s12;s18;s6s13s17;s15s16;d15;d16;s19;s14;s1;s2;s3;s4;s5;s6;s17;s17;s17;s18;s18;s19;s19;s21;s24;/rC:4.9758,4.4571,0;4.4821,5.3268,0;4.4746,3.5918,0;3.4769,5.3311,0;1.584,2.0818,0;;1.5812,.3442,0;3.4694,3.5961,0;2.5923,2.0818,0;2.5895,.3345,0;3.0937,1.2078,0;.9156,-.4022,0;1.077,1.2078,0;2.9654,4.4658,0;3.2641,-.4148,0;4.0799,.9981,0;-.6464,1.6607,0;1.1283,-1.3793,0;1.341,-2.3564,0;.0999,.9951,0;4.1854,-.0047,0;3.0561,-1.3929,0;4.823,1.6672,0;1.5537,-3.3336,0;1.9655,4.4702,0;5.4758,4.455,0;4.7346,5.7583,0;4.7233,3.1581,0;3.2301,5.7659,0;1.3344,2.5151,0;-.4318,-.2521,0;-.9792,1.2875,0;-1.0196,1.9935,0;-.3137,2.0338,0;1.6169,-1.273,0;.6397,-1.4857,0;1.8295,-2.2501,0;.8524,-2.4628,0;4.6184,-.2547,0;2.03,-3.4857,0;
Duplicates	DB07257
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07257.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07257.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07257.sdf