CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105801_p0 (6039)

Formula C₁₉H₁₇N₃O₂

MW 319.36

InChIKey ZGWPBSSOSCFOMG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.04

logP 2.0625

PSA 55.2

MR 97.05

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.60099

PM7_Total_Energy_ev -3711.92084

PM7_Electronic_Energy_ev -28341.04333

PM7_Dipole_Debye 6.40447

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.726

PM7_LUMO_Energy_ev -1.988

PM7_COSMO_Area_square_ang 328.13

PM7_COSMO_Volue_cubic_ang 371.67

PM7_Electron_Affinity_ev 1.988

PM7_Ionization_Energy_ev 8.726

PM7_Energy_Gap_ev 6.738

PM7_Global_Hardness_ev 3.369

PM7_Global_Softness_ev 0.2968239833778569

PM7_Chemical_Potential_ev -5.357

PM7_Electronigativity_ev 5.357

PM7_Back_Donation_Energy_ev -0.84225

PM7_Electrophilicity_ev 4.2590455624814485

OPENEYE_Name 11-[2-(dimethylamino)ethyl]-6,11-diazatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(17),2(7),3,5,8,13,15-heptaene-10,12-dione

SMILES c1cc2c3cccnc3cc4c2c(c1)C(=O)N(C4=O)CCN(C)C

Canonical_SMILES CN(CCn1c(=O)c2cc3ncccc3c3c2c(c1=O)ccc3)C

InChI 1/C19H17N3O2/c1-21(2)9-10-22-18(23)14-6-3-5-13-12-7-4-8-20-16(12)11-15(17(13)14)19(22)24/h3-8,11H,9-10H2,1-2H3

InChI_3D 1S/C19H17N3O2/c1-21(2)9-10-22-18(23)14-6-3-5-13-12-7-4-8-20-16(12)11-15(17(13)14)19(22)24/h3-8,11H,9-10H2,1-2H3

AuxInfo 1/0/N:16,17,1,2,3,5,4,7,19,18,6,9,8,11,12,13,10,14,15,20,22,21,23,24/E:(1,2)/rA:41nCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;s2;s3;s4s8;d8;d5s10;d6s10;s6d9;s11;s12;;;;s18;d7s13;s14s15s18;s16s17s19;d14;d15;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;/rC:3.473,3.0368,0;.0014,1.0126,0;2.604,2.5267,0;.8727,1.5179,0;4.3484,2.5419,0;2.6248,-.4979,0;;2.6179,1.524,0;1.7483,1.0172,0;3.4933,1.0293,0;4.3547,1.5371,0;3.4985,.0102,0;1.7493,.005,0;5.2458,1.0402,0;4.3788,-.4915,0;8.7265,-.9539,0;7.8715,-2.4602,0;6.1249,-.4729,0;6.9945,-.9665,0;.8749,-.5054,0;5.2552,.0208,0;7.8642,-1.4602,0;6.1057,1.5506,0;4.3843,-1.4915,0;3.4689,3.5368,0;-.4317,1.2625,0;2.1684,2.7721,0;.8712,2.0179,0;4.7795,2.7952,0;2.6261,-.9979,0;-.4332,-.2496,0;8.4734,-.5227,0;8.9797,-1.3851,0;9.1577,-.7007,0;8.3715,-2.4565,0;7.3715,-2.4638,0;7.8751,-2.9601,0;5.878,-.9077,0;6.3717,-.038,0;7.2413,-.5317,0;6.7477,-1.4014,0;

Duplicates CHEMBL105801_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105801_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105801_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105801_p0.sdf

Formula	C₁₉H₁₇N₃O₂
MW	319.36
InChIKey	ZGWPBSSOSCFOMG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.04
logP	2.0625
PSA	55.2
MR	97.05
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.60099
PM7_Total_Energy_ev	-3711.92084
PM7_Electronic_Energy_ev	-28341.04333
PM7_Dipole_Debye	6.40447
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.726
PM7_LUMO_Energy_ev	-1.988
PM7_COSMO_Area_square_ang	328.13
PM7_COSMO_Volue_cubic_ang	371.67
PM7_Electron_Affinity_ev	1.988
PM7_Ionization_Energy_ev	8.726
PM7_Energy_Gap_ev	6.738
PM7_Global_Hardness_ev	3.369
PM7_Global_Softness_ev	0.2968239833778569
PM7_Chemical_Potential_ev	-5.357
PM7_Electronigativity_ev	5.357
PM7_Back_Donation_Energy_ev	-0.84225
PM7_Electrophilicity_ev	4.2590455624814485
OPENEYE_Name	11-[2-(dimethylamino)ethyl]-6,11-diazatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(17),2(7),3,5,8,13,15-heptaene-10,12-dione
SMILES	c1cc2c3cccnc3cc4c2c(c1)C(=O)N(C4=O)CCN(C)C
Canonical_SMILES	CN(CCn1c(=O)c2cc3ncccc3c3c2c(c1=O)ccc3)C
InChI	1/C19H17N3O2/c1-21(2)9-10-22-18(23)14-6-3-5-13-12-7-4-8-20-16(12)11-15(17(13)14)19(22)24/h3-8,11H,9-10H2,1-2H3
InChI_3D	1S/C19H17N3O2/c1-21(2)9-10-22-18(23)14-6-3-5-13-12-7-4-8-20-16(12)11-15(17(13)14)19(22)24/h3-8,11H,9-10H2,1-2H3
AuxInfo	1/0/N:16,17,1,2,3,5,4,7,19,18,6,9,8,11,12,13,10,14,15,20,22,21,23,24/E:(1,2)/rA:41nCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;s2;s3;s4s8;d8;d5s10;d6s10;s6d9;s11;s12;;;;s18;d7s13;s14s15s18;s16s17s19;d14;d15;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;/rC:3.473,3.0368,0;.0014,1.0126,0;2.604,2.5267,0;.8727,1.5179,0;4.3484,2.5419,0;2.6248,-.4979,0;;2.6179,1.524,0;1.7483,1.0172,0;3.4933,1.0293,0;4.3547,1.5371,0;3.4985,.0102,0;1.7493,.005,0;5.2458,1.0402,0;4.3788,-.4915,0;8.7265,-.9539,0;7.8715,-2.4602,0;6.1249,-.4729,0;6.9945,-.9665,0;.8749,-.5054,0;5.2552,.0208,0;7.8642,-1.4602,0;6.1057,1.5506,0;4.3843,-1.4915,0;3.4689,3.5368,0;-.4317,1.2625,0;2.1684,2.7721,0;.8712,2.0179,0;4.7795,2.7952,0;2.6261,-.9979,0;-.4332,-.2496,0;8.4734,-.5227,0;8.9797,-1.3851,0;9.1577,-.7007,0;8.3715,-2.4565,0;7.3715,-2.4638,0;7.8751,-2.9601,0;5.878,-.9077,0;6.3717,-.038,0;7.2413,-.5317,0;6.7477,-1.4014,0;
Duplicates	CHEMBL105801_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105801_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105801_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105801_p0.sdf