CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38010_s0_t1 (12212)

Formula C₁₆H₁₉N₄O₂

MW 299.35

InChIKey WFJDSVMNBSIHDW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.71

logP 1.3647

PSA 61.19

MR 87.5233

ABS 0.85

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 228.10241

PM7_Total_Energy_ev -3545.91608

PM7_Electronic_Energy_ev -27144.1641

PM7_Dipole_Debye 11.79984

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.848

PM7_LUMO_Energy_ev -7.443

PM7_COSMO_Area_square_ang 322.11

PM7_COSMO_Volue_cubic_ang 355.16

PM7_Electron_Affinity_ev 7.443

PM7_Ionization_Energy_ev 11.848

PM7_Energy_Gap_ev 4.405

PM7_Global_Hardness_ev 2.2025

PM7_Global_Softness_ev 0.4540295119182747

PM7_Chemical_Potential_ev -9.6455

PM7_Electronigativity_ev 9.6455

PM7_Back_Donation_Energy_ev -0.550625

PM7_Electrophilicity_ev 21.120469977298523

OPENEYE_Name 5-(dimethylamino)-9-methyl-1-oxo-2-propyl-pyrazolo[1,2-a][1,2,4]benzotriazine-4,11-diium-3-olate

SMILES c1cc2c(cc1C)[n+]3[n+](c(n2)N(C)C)C(=C(C3=O)CCC)[O-]

Canonical_SMILES CCCC1=C(O)[n+]2[n+](C1=O)c1cc(C)ccc1nc2N(C)C

InChI 1/C16H19N4O2/c1-5-6-11-14(21)19-13-9-10(2)7-8-12(13)17-16(18(3)4)20(19)15(11)22/h7-9H,5-6H2,1-4H3/q+1

InChI_3D 1S/C16H20N4O2/c1-5-6-11-14(21)19-13-9-10(2)7-8-12(13)17-16(18(3)4)20(19)15(11)22/h7-9,22H,5-6H2,1-4H3/q+2

AuxInfo 1/0/N:12,11,13,14,16,15,1,2,3,4,10,5,6,8,9,7,17,20,18,19,21,22/E:(3,4)/CRV:19+1,20+1,22-1/rA:41nCCCCCCCCCCCCCCCCNN+N+NOO-HHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;s8d9;s4;;;;s10;s12s15;s5d7;s6s8;s7s9d18;s7s13s14;d8;s9;s1;s2;s3;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;/rC:;.8679,-.4978,0;.8679,1.5134,0;0,1.0056,0;1.7371,0,0;1.7358,1.0056,0;3.4748,.0022,0;2.814,2.4976,0;4.224,1.6775,0;3.817,2.5999,0;-.8675,1.5031,0;5.3253,5.1932,0;5.2068,.0028,0;4.3413,-1.4975,0;4.3198,3.4643,0;4.8225,4.3287,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4726,1.0054,0;4.341,-.4975,0;2.1472,3.2429,0;5.2015,1.4663,0;-.4327,-.2506,0;.8677,-.9978,0;.8679,2.0134,0;-1.1162,1.0694,0;-.6187,1.9368,0;-1.3012,1.7518,0;4.8931,5.4445,0;5.7575,4.9418,0;5.5767,5.6254,0;4.9567,.4357,0;5.457,-.4302,0;5.6398,.2529,0;4.8413,-1.4973,0;3.8413,-1.4977,0;4.3415,-1.9975,0;3.8876,3.7157,0;4.752,3.2129,0;5.2548,4.0773,0;4.3903,4.5801,0;

Duplicates ChEBI38010_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38010_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38010_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38010_s0_t1.sdf

Formula	C₁₆H₁₉N₄O₂
MW	299.35
InChIKey	WFJDSVMNBSIHDW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.71
logP	1.3647
PSA	61.19
MR	87.5233
ABS	0.85
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	228.10241
PM7_Total_Energy_ev	-3545.91608
PM7_Electronic_Energy_ev	-27144.1641
PM7_Dipole_Debye	11.79984
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.848
PM7_LUMO_Energy_ev	-7.443
PM7_COSMO_Area_square_ang	322.11
PM7_COSMO_Volue_cubic_ang	355.16
PM7_Electron_Affinity_ev	7.443
PM7_Ionization_Energy_ev	11.848
PM7_Energy_Gap_ev	4.405
PM7_Global_Hardness_ev	2.2025
PM7_Global_Softness_ev	0.4540295119182747
PM7_Chemical_Potential_ev	-9.6455
PM7_Electronigativity_ev	9.6455
PM7_Back_Donation_Energy_ev	-0.550625
PM7_Electrophilicity_ev	21.120469977298523
OPENEYE_Name	5-(dimethylamino)-9-methyl-1-oxo-2-propyl-pyrazolo[1,2-a][1,2,4]benzotriazine-4,11-diium-3-olate
SMILES	c1cc2c(cc1C)[n+]3[n+](c(n2)N(C)C)C(=C(C3=O)CCC)[O-]
Canonical_SMILES	CCCC1=C(O)[n+]2[n+](C1=O)c1cc(C)ccc1nc2N(C)C
InChI	1/C16H19N4O2/c1-5-6-11-14(21)19-13-9-10(2)7-8-12(13)17-16(18(3)4)20(19)15(11)22/h7-9H,5-6H2,1-4H3/q+1
InChI_3D	1S/C16H20N4O2/c1-5-6-11-14(21)19-13-9-10(2)7-8-12(13)17-16(18(3)4)20(19)15(11)22/h7-9,22H,5-6H2,1-4H3/q+2
AuxInfo	1/0/N:12,11,13,14,16,15,1,2,3,4,10,5,6,8,9,7,17,20,18,19,21,22/E:(3,4)/CRV:19+1,20+1,22-1/rA:41nCCCCCCCCCCCCCCCCNN+N+NOO-HHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;s8d9;s4;;;;s10;s12s15;s5d7;s6s8;s7s9d18;s7s13s14;d8;s9;s1;s2;s3;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;/rC:;.8679,-.4978,0;.8679,1.5134,0;0,1.0056,0;1.7371,0,0;1.7358,1.0056,0;3.4748,.0022,0;2.814,2.4976,0;4.224,1.6775,0;3.817,2.5999,0;-.8675,1.5031,0;5.3253,5.1932,0;5.2068,.0028,0;4.3413,-1.4975,0;4.3198,3.4643,0;4.8225,4.3287,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4726,1.0054,0;4.341,-.4975,0;2.1472,3.2429,0;5.2015,1.4663,0;-.4327,-.2506,0;.8677,-.9978,0;.8679,2.0134,0;-1.1162,1.0694,0;-.6187,1.9368,0;-1.3012,1.7518,0;4.8931,5.4445,0;5.7575,4.9418,0;5.5767,5.6254,0;4.9567,.4357,0;5.457,-.4302,0;5.6398,.2529,0;4.8413,-1.4973,0;3.8413,-1.4977,0;4.3415,-1.9975,0;3.8876,3.7157,0;4.752,3.2129,0;5.2548,4.0773,0;4.3903,4.5801,0;
Duplicates	ChEBI38010_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38010_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38010_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38010_s0_t1.sdf