CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105801_p7 (6040)

Formula C₁₉H₁₈N₃O₂

MW 320.37

InChIKey ZGWPBSSOSCFOMG-DUTNEKASNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.04

logP 0.6454

PSA 56.4

MR 98.3077

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 138.75934

PM7_Total_Energy_ev -3719.15624

PM7_Electronic_Energy_ev -28714.11763

PM7_Dipole_Debye 16.13393

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.741

PM7_LUMO_Energy_ev -4.2

PM7_COSMO_Area_square_ang 331.12

PM7_COSMO_Volue_cubic_ang 375.8

PM7_Electron_Affinity_ev 4.2

PM7_Ionization_Energy_ev 11.741

PM7_Energy_Gap_ev 7.541

PM7_Global_Hardness_ev 3.7705

PM7_Global_Softness_ev 0.2652168147460549

PM7_Chemical_Potential_ev -7.9705

PM7_Electronigativity_ev 7.9705

PM7_Back_Donation_Energy_ev -0.942625

PM7_Electrophilicity_ev 8.424462306060205

OPENEYE_Name 2-(10,12-dioxo-6,11-diazatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(17),2(7),3,5,8,13,15-heptaen-11-yl)ethyl-dimethyl-ammonium

SMILES c1cc2c3cccnc3cc4c2c(c1)C(=O)N(C4=O)CC[NH+](C)C

Canonical_SMILES C[NH+](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/p+1/fC19H18N3O2/h21H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHH/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;s22;/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;8.3578,-.5905,0;8.7338,-1.9538,0;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;8.7927,-.8374,0;7.923,-.3437,0;8.6047,-.1557,0;8.9806,-1.519,0;8.487,-2.3887,0;9.1686,-2.2007,0;6.3717,-.038,0;5.878,-.9077,0;7.2413,-.5317,0;6.7477,-1.4014,0;7.6173,-1.895,0;

Duplicates CHEMBL105801_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105801_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105801_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105801_p7.sdf

Formula	C₁₉H₁₈N₃O₂
MW	320.37
InChIKey	ZGWPBSSOSCFOMG-DUTNEKASNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.04
logP	0.6454
PSA	56.4
MR	98.3077
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	138.75934
PM7_Total_Energy_ev	-3719.15624
PM7_Electronic_Energy_ev	-28714.11763
PM7_Dipole_Debye	16.13393
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.741
PM7_LUMO_Energy_ev	-4.2
PM7_COSMO_Area_square_ang	331.12
PM7_COSMO_Volue_cubic_ang	375.8
PM7_Electron_Affinity_ev	4.2
PM7_Ionization_Energy_ev	11.741
PM7_Energy_Gap_ev	7.541
PM7_Global_Hardness_ev	3.7705
PM7_Global_Softness_ev	0.2652168147460549
PM7_Chemical_Potential_ev	-7.9705
PM7_Electronigativity_ev	7.9705
PM7_Back_Donation_Energy_ev	-0.942625
PM7_Electrophilicity_ev	8.424462306060205
OPENEYE_Name	2-(10,12-dioxo-6,11-diazatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(17),2(7),3,5,8,13,15-heptaen-11-yl)ethyl-dimethyl-ammonium
SMILES	c1cc2c3cccnc3cc4c2c(c1)C(=O)N(C4=O)CC[NH+](C)C
Canonical_SMILES	C[NH+](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/p+1/fC19H18N3O2/h21H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHH/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;s22;/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;8.3578,-.5905,0;8.7338,-1.9538,0;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;8.7927,-.8374,0;7.923,-.3437,0;8.6047,-.1557,0;8.9806,-1.519,0;8.487,-2.3887,0;9.1686,-2.2007,0;6.3717,-.038,0;5.878,-.9077,0;7.2413,-.5317,0;6.7477,-1.4014,0;7.6173,-1.895,0;
Duplicates	CHEMBL105801_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105801_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105801_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105801_p7.sdf