CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199218_p0_t0 (2542173)

Formula C₂₃H₁₉N₃O₃

MW 385.42

InChIKey NIHVLBSIRQIRDA-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 53

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.25

logP 3.0158

PSA 65.78

MR 115.754

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 38.05161

PM7_Total_Energy_ev -4522.64126

PM7_Electronic_Energy_ev -37784.37927

PM7_Dipole_Debye 6.07772

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.851

PM7_LUMO_Energy_ev -2.092

PM7_COSMO_Area_square_ang 380.23

PM7_COSMO_Volue_cubic_ang 444.44

PM7_Electron_Affinity_ev 2.092

PM7_Ionization_Energy_ev 8.851

PM7_Energy_Gap_ev 6.759

PM7_Global_Hardness_ev 3.3795

PM7_Global_Softness_ev 0.2959017606154757

PM7_Chemical_Potential_ev -5.4715

PM7_Electronigativity_ev 5.4715

PM7_Back_Donation_Energy_ev -0.844875

PM7_Electrophilicity_ev 4.429251701435123

OPENEYE_Name 10-[2-(dimethylamino)ethyl]-20-oxido-10-aza-20-azoniapentacyclo[11.8.0.0^{3,11}.0^{4,9}.0^{14,19}]henicosa-1(13),3(11),4,6,8,14,16,18,20-nonaene-2,12-dione

SMILES c1ccc2c(c1)c3c(n2CCN(C)C)C(=O)c4c5ccccc5[n+](cc4C3=O)[O-]

Canonical_SMILES CN(CCn1c2ccccc2c2c1C(=O)C1C3CCCCC3N(CC1C2=O)O)C

InChI 1/C23H19N3O3/c1-24(2)11-12-25-17-9-5-3-7-14(17)20-21(25)23(28)19-15-8-4-6-10-18(15)26(29)13-16(19)22(20)27/h3-10,13H,11-12H2,1-2H3

InChI_3D 1S/C23H29N3O3/c1-24(2)11-12-25-17-9-5-3-7-14(17)20-21(25)23(28)19-15-8-4-6-10-18(15)26(29)13-16(19)22(20)27/h3,5,7,9,15-16,18-19,29H,4,6,8,10-13H2,1-2H3

AuxInfo 1/0/N:20,21,1,2,3,4,5,6,7,8,23,22,9,10,11,12,15,16,14,13,17,18,19,26,24,25,28,29,27/E:(1,2)/CRV:26.5/rA:48nCCCCCCCCCCCCCCCCCCCCCCCNN+NO-OOHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;d5;d6;s9;s10;s11d12;d7s10;d8s11;d13;s12s13;s14s17;;;;s22;s15s17s22;d9s16;s20s21s23;s25;d18;d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;/rC:-7.837,-2.5346,0;-.8784,.4972,0;-7.8387,-1.5209,0;;-6.9646,-3.0355,0;-1.7412,-.0116,0;-6.9634,-1.0179,0;.0049,-1.0052,0;-1.731,-3.0362,0;-6.0949,-2.5331,0;-1.7342,-1.0116,0;-2.6067,-2.5309,0;-4.3498,-2.5309,0;-2.6057,-1.5176,0;-6.0917,-1.5233,0;-.8615,-1.5112,0;-4.3478,-1.521,0;-3.4776,-3.0354,0;-3.4787,-1.0178,0;-6.1078,2.4863,0;-4.3758,2.4938,0;-5.2309,-.0099,0;-5.2352,.9901,0;-5.2265,-1.0099,0;-.8539,-2.5296,0;-5.2396,1.9901,0;.014,-3.0263,0;-3.4773,-4.0354,0;-3.4811,-.0178,0;-8.2695,-2.7855,0;-.8828,.9972,0;-8.2717,-1.2708,0;.4313,.2529,0;-6.9639,-3.5355,0;-2.1762,.2349,0;-6.9624,-.5179,0;.4391,-1.2531,0;-1.7309,-3.5362,0;-6.3559,2.0522,0;-5.8597,2.9204,0;-6.5419,2.7344,0;-4.6276,2.9258,0;-4.1239,2.0619,0;-3.9438,2.7457,0;-4.7309,-.0077,0;-5.7309,-.0121,0;-5.7352,.9879,0;-4.7352,.9923,0;

Duplicates CHEMBL5199218_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199218_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199218_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199218_p0_t0.sdf

Formula	C₂₃H₁₉N₃O₃
MW	385.42
InChIKey	NIHVLBSIRQIRDA-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	53
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.25
logP	3.0158
PSA	65.78
MR	115.754
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	38.05161
PM7_Total_Energy_ev	-4522.64126
PM7_Electronic_Energy_ev	-37784.37927
PM7_Dipole_Debye	6.07772
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.851
PM7_LUMO_Energy_ev	-2.092
PM7_COSMO_Area_square_ang	380.23
PM7_COSMO_Volue_cubic_ang	444.44
PM7_Electron_Affinity_ev	2.092
PM7_Ionization_Energy_ev	8.851
PM7_Energy_Gap_ev	6.759
PM7_Global_Hardness_ev	3.3795
PM7_Global_Softness_ev	0.2959017606154757
PM7_Chemical_Potential_ev	-5.4715
PM7_Electronigativity_ev	5.4715
PM7_Back_Donation_Energy_ev	-0.844875
PM7_Electrophilicity_ev	4.429251701435123
OPENEYE_Name	10-[2-(dimethylamino)ethyl]-20-oxido-10-aza-20-azoniapentacyclo[11.8.0.0^{3,11}.0^{4,9}.0^{14,19}]henicosa-1(13),3(11),4,6,8,14,16,18,20-nonaene-2,12-dione
SMILES	c1ccc2c(c1)c3c(n2CCN(C)C)C(=O)c4c5ccccc5[n+](cc4C3=O)[O-]
Canonical_SMILES	CN(CCn1c2ccccc2c2c1C(=O)C1C3CCCCC3N(CC1C2=O)O)C
InChI	1/C23H19N3O3/c1-24(2)11-12-25-17-9-5-3-7-14(17)20-21(25)23(28)19-15-8-4-6-10-18(15)26(29)13-16(19)22(20)27/h3-10,13H,11-12H2,1-2H3
InChI_3D	1S/C23H29N3O3/c1-24(2)11-12-25-17-9-5-3-7-14(17)20-21(25)23(28)19-15-8-4-6-10-18(15)26(29)13-16(19)22(20)27/h3,5,7,9,15-16,18-19,29H,4,6,8,10-13H2,1-2H3
AuxInfo	1/0/N:20,21,1,2,3,4,5,6,7,8,23,22,9,10,11,12,15,16,14,13,17,18,19,26,24,25,28,29,27/E:(1,2)/CRV:26.5/rA:48nCCCCCCCCCCCCCCCCCCCCCCCNN+NO-OOHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;d5;d6;s9;s10;s11d12;d7s10;d8s11;d13;s12s13;s14s17;;;;s22;s15s17s22;d9s16;s20s21s23;s25;d18;d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;/rC:-7.837,-2.5346,0;-.8784,.4972,0;-7.8387,-1.5209,0;;-6.9646,-3.0355,0;-1.7412,-.0116,0;-6.9634,-1.0179,0;.0049,-1.0052,0;-1.731,-3.0362,0;-6.0949,-2.5331,0;-1.7342,-1.0116,0;-2.6067,-2.5309,0;-4.3498,-2.5309,0;-2.6057,-1.5176,0;-6.0917,-1.5233,0;-.8615,-1.5112,0;-4.3478,-1.521,0;-3.4776,-3.0354,0;-3.4787,-1.0178,0;-6.1078,2.4863,0;-4.3758,2.4938,0;-5.2309,-.0099,0;-5.2352,.9901,0;-5.2265,-1.0099,0;-.8539,-2.5296,0;-5.2396,1.9901,0;.014,-3.0263,0;-3.4773,-4.0354,0;-3.4811,-.0178,0;-8.2695,-2.7855,0;-.8828,.9972,0;-8.2717,-1.2708,0;.4313,.2529,0;-6.9639,-3.5355,0;-2.1762,.2349,0;-6.9624,-.5179,0;.4391,-1.2531,0;-1.7309,-3.5362,0;-6.3559,2.0522,0;-5.8597,2.9204,0;-6.5419,2.7344,0;-4.6276,2.9258,0;-4.1239,2.0619,0;-3.9438,2.7457,0;-4.7309,-.0077,0;-5.7309,-.0121,0;-5.7352,.9879,0;-4.7352,.9923,0;
Duplicates	CHEMBL5199218_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199218_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199218_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199218_p0_t0.sdf