CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188897_s0_t1 (103177)

Formula C₂₂H₂₁N₂O₂

MW 345.42

InChIKey ANQPUAHUBZCFJR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 6

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.37

logP 4.0425

PSA 45.06

MR 105.605

ABS 0.85

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 226.55979

PM7_Total_Energy_ev -3938.02823

PM7_Electronic_Energy_ev -31486.19574

PM7_Dipole_Debye 13.5133

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.999

PM7_LUMO_Energy_ev -7.307

PM7_COSMO_Area_square_ang 376

PM7_COSMO_Volue_cubic_ang 419.92

PM7_Electron_Affinity_ev 7.307

PM7_Ionization_Energy_ev 11.999

PM7_Energy_Gap_ev 4.692

PM7_Global_Hardness_ev 2.346

PM7_Global_Softness_ev 0.42625745950554134

PM7_Chemical_Potential_ev -9.653

PM7_Electronigativity_ev 9.653

PM7_Back_Donation_Energy_ev -0.5865

PM7_Electrophilicity_ev 19.85942220801364

OPENEYE_Name 1-oxo-2-pentyl-6-phenyl-pyrazolo[1,2-a]cinnoline-4,11-diium-3-olate

SMILES c1ccc(cc1)c2c[n+]3[n+](c4c2cccc4)C(=O)C(=C3[O-])CCCCC

Canonical_SMILES CCCCCC1=C(O)[n+]2[n+](C1=O)c1ccccc1c(c2)c1ccccc1

InChI 1/C22H21N2O2/c1-2-3-5-13-18-21(25)23-15-19(16-10-6-4-7-11-16)17-12-8-9-14-20(17)24(23)22(18)26/h4,6-12,14-15H,2-3,5,13H2,1H3/q+1

InChI_3D 1S/C22H22N2O2/c1-2-3-5-13-18-21(25)23-15-19(16-10-6-4-7-11-16)17-12-8-9-14-20(17)24(23)22(18)26/h4,6-12,14-15,25H,2-3,5,13H2,1H3/q+2

AuxInfo 1/0/N:18,20,22,1,21,3,4,2,5,7,8,6,19,9,10,12,11,17,13,14,15,16,23,24,25,26/E:(6,7)(10,11)/CRV:23+1,24+1,25-1/rA:47nCCCCCCCCCCCCCCCCCCCCCCN+N+O-OHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;d6;d7s8;d10s11s12;d9s11;;;d15s16;;s17;s18;s19;s20s21;s10s15;s14s16d23;s15;d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;/rC:2.6034,-4.2593,0;;1.7359,-3.7617,0;3.4709,-3.7619,0;0,1.0056,0;.8679,-.4978,0;1.736,-2.7565,0;3.471,-2.7567,0;.8679,1.5134,0;3.4748,.0022,0;1.7371,0,0;2.6036,-2.2489,0;2.6038,-.4989,0;1.7358,1.0056,0;4.224,1.6775,0;2.814,2.4976,0;3.817,2.5999,0;6.7079,7.5703,0;4.6969,4.1126,0;6.2052,6.7059,0;5.1996,4.9771,0;5.7024,5.8415,0;3.4726,1.0054,0;2.6012,1.5124,0;5.2015,1.4664,0;2.1472,3.2429,0;2.6033,-4.7593,0;-.4327,-.2506,0;1.3032,-4.0123,0;3.9035,-4.0126,0;-.4337,1.2543,0;.8677,-.9978,0;1.3023,-2.5077,0;3.9048,-2.508,0;.8679,2.0134,0;3.9079,-.2477,0;6.2757,7.8217,0;7.1402,7.3189,0;6.9593,8.0025,0;4.2646,4.364,0;5.1291,3.8612,0;6.6374,6.4545,0;5.773,6.9573,0;4.7674,5.2284,0;5.6318,4.7257,0;6.1346,5.5901,0;5.2702,6.0929,0;

Duplicates ChEBI188897_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188897_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188897_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188897_s0_t1.sdf

Formula	C₂₂H₂₁N₂O₂
MW	345.42
InChIKey	ANQPUAHUBZCFJR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	6
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.37
logP	4.0425
PSA	45.06
MR	105.605
ABS	0.85
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	226.55979
PM7_Total_Energy_ev	-3938.02823
PM7_Electronic_Energy_ev	-31486.19574
PM7_Dipole_Debye	13.5133
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.999
PM7_LUMO_Energy_ev	-7.307
PM7_COSMO_Area_square_ang	376
PM7_COSMO_Volue_cubic_ang	419.92
PM7_Electron_Affinity_ev	7.307
PM7_Ionization_Energy_ev	11.999
PM7_Energy_Gap_ev	4.692
PM7_Global_Hardness_ev	2.346
PM7_Global_Softness_ev	0.42625745950554134
PM7_Chemical_Potential_ev	-9.653
PM7_Electronigativity_ev	9.653
PM7_Back_Donation_Energy_ev	-0.5865
PM7_Electrophilicity_ev	19.85942220801364
OPENEYE_Name	1-oxo-2-pentyl-6-phenyl-pyrazolo[1,2-a]cinnoline-4,11-diium-3-olate
SMILES	c1ccc(cc1)c2c[n+]3[n+](c4c2cccc4)C(=O)C(=C3[O-])CCCCC
Canonical_SMILES	CCCCCC1=C(O)[n+]2[n+](C1=O)c1ccccc1c(c2)c1ccccc1
InChI	1/C22H21N2O2/c1-2-3-5-13-18-21(25)23-15-19(16-10-6-4-7-11-16)17-12-8-9-14-20(17)24(23)22(18)26/h4,6-12,14-15H,2-3,5,13H2,1H3/q+1
InChI_3D	1S/C22H22N2O2/c1-2-3-5-13-18-21(25)23-15-19(16-10-6-4-7-11-16)17-12-8-9-14-20(17)24(23)22(18)26/h4,6-12,14-15,25H,2-3,5,13H2,1H3/q+2
AuxInfo	1/0/N:18,20,22,1,21,3,4,2,5,7,8,6,19,9,10,12,11,17,13,14,15,16,23,24,25,26/E:(6,7)(10,11)/CRV:23+1,24+1,25-1/rA:47nCCCCCCCCCCCCCCCCCCCCCCN+N+O-OHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;d6;d7s8;d10s11s12;d9s11;;;d15s16;;s17;s18;s19;s20s21;s10s15;s14s16d23;s15;d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;/rC:2.6034,-4.2593,0;;1.7359,-3.7617,0;3.4709,-3.7619,0;0,1.0056,0;.8679,-.4978,0;1.736,-2.7565,0;3.471,-2.7567,0;.8679,1.5134,0;3.4748,.0022,0;1.7371,0,0;2.6036,-2.2489,0;2.6038,-.4989,0;1.7358,1.0056,0;4.224,1.6775,0;2.814,2.4976,0;3.817,2.5999,0;6.7079,7.5703,0;4.6969,4.1126,0;6.2052,6.7059,0;5.1996,4.9771,0;5.7024,5.8415,0;3.4726,1.0054,0;2.6012,1.5124,0;5.2015,1.4664,0;2.1472,3.2429,0;2.6033,-4.7593,0;-.4327,-.2506,0;1.3032,-4.0123,0;3.9035,-4.0126,0;-.4337,1.2543,0;.8677,-.9978,0;1.3023,-2.5077,0;3.9048,-2.508,0;.8679,2.0134,0;3.9079,-.2477,0;6.2757,7.8217,0;7.1402,7.3189,0;6.9593,8.0025,0;4.2646,4.364,0;5.1291,3.8612,0;6.6374,6.4545,0;5.773,6.9573,0;4.7674,5.2284,0;5.6318,4.7257,0;6.1346,5.5901,0;5.2702,6.0929,0;
Duplicates	ChEBI188897_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188897_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188897_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188897_s0_t1.sdf