CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8922 (4012)

Formula C₁₈H₁₃N₃O

MW 287.32

InChIKey ACVGWSKVRYFWRP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 22

Number_Rings 5

Number_Bonds 39

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3

logP 3.1009

PSA 50.68

MR 87.4097

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 52.29131

PM7_Total_Energy_ev -3239.72468

PM7_Electronic_Energy_ev -23515.56143

PM7_Dipole_Debye 2.22367

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.657

PM7_LUMO_Energy_ev -1.104

PM7_COSMO_Area_square_ang 293.51

PM7_COSMO_Volue_cubic_ang 325.29

PM7_Electron_Affinity_ev 1.104

PM7_Ionization_Energy_ev 8.657

PM7_Energy_Gap_ev 7.553

PM7_Global_Hardness_ev 3.7765

PM7_Global_Softness_ev 0.26479544551833706

PM7_Chemical_Potential_ev -4.8805

PM7_Electronigativity_ev 4.8805

PM7_Back_Donation_Energy_ev -0.944125

PM7_Electrophilicity_ev 3.153618462862439

OPENEYE_Name 3,13,21-triazapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one

SMILES c1ccc2c(c1)c3c([nH]2)-c4nc5ccccc5c(=O)n4CC3

Canonical_SMILES O=c1c2ccccc2nc2n1CCc1c2[nH]c2c1cccc2

InChI 1/C18H13N3O/c22-18-13-6-2-4-8-15(13)20-17-16-12(9-10-21(17)18)11-5-1-3-7-14(11)19-16/h1-8,19H,9-10H2

InChI_3D 1S/C18H13N3O/c22-18-13-6-2-4-8-15(13)20-17-16-12(9-10-21(17)18)11-5-1-3-7-14(11)19-16/h1-8,19H,9-10H2

AuxInfo 1/0/N:1,2,4,3,5,6,8,7,17,18,9,11,10,13,12,14,16,15,20,19,21,22/rA:35nCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;s9;d7s10;d8s9;d11;s10;s14;s11;s17;s12d16;s13s14;s15s16s18;d15;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s20;/rC:6.962,4.052,0;;.0015,1.0118,0;6.0852,4.552,0;6.9636,3.0468,0;.8744,-.505,0;.8722,1.5167,0;5.2207,4.0461,0;6.0956,2.5436,0;1.748,.005,0;5.2363,1.0363,0;1.747,1.0164,0;5.2245,3.0461,0;4.3617,1.536,0;2.6229,-.4976,0;3.4916,1.0248,0;5.2513,.0208,0;4.3756,-.4912,0;2.616,1.5228,0;4.3495,2.5413,0;3.496,.0101,0;2.6255,-1.4976,0;7.3941,4.3035,0;-.4332,-.2496,0;-.4316,1.2617,0;6.0824,5.052,0;7.397,2.7975,0;.8756,-1.005,0;.8707,2.0167,0;4.7865,4.294,0;5.7427,.1134,0;5.4263,-.4476,0;4.6991,-.8724,0;4.0563,-.876,0;3.915,2.7887,0;

Duplicates ChEBI8922

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8922.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8922.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8922.sdf

Formula	C₁₈H₁₃N₃O
MW	287.32
InChIKey	ACVGWSKVRYFWRP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	22
Number_Rings	5
Number_Bonds	39
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3
logP	3.1009
PSA	50.68
MR	87.4097
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	52.29131
PM7_Total_Energy_ev	-3239.72468
PM7_Electronic_Energy_ev	-23515.56143
PM7_Dipole_Debye	2.22367
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.657
PM7_LUMO_Energy_ev	-1.104
PM7_COSMO_Area_square_ang	293.51
PM7_COSMO_Volue_cubic_ang	325.29
PM7_Electron_Affinity_ev	1.104
PM7_Ionization_Energy_ev	8.657
PM7_Energy_Gap_ev	7.553
PM7_Global_Hardness_ev	3.7765
PM7_Global_Softness_ev	0.26479544551833706
PM7_Chemical_Potential_ev	-4.8805
PM7_Electronigativity_ev	4.8805
PM7_Back_Donation_Energy_ev	-0.944125
PM7_Electrophilicity_ev	3.153618462862439
OPENEYE_Name	3,13,21-triazapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one
SMILES	c1ccc2c(c1)c3c([nH]2)-c4nc5ccccc5c(=O)n4CC3
Canonical_SMILES	O=c1c2ccccc2nc2n1CCc1c2[nH]c2c1cccc2
InChI	1/C18H13N3O/c22-18-13-6-2-4-8-15(13)20-17-16-12(9-10-21(17)18)11-5-1-3-7-14(11)19-16/h1-8,19H,9-10H2
InChI_3D	1S/C18H13N3O/c22-18-13-6-2-4-8-15(13)20-17-16-12(9-10-21(17)18)11-5-1-3-7-14(11)19-16/h1-8,19H,9-10H2
AuxInfo	1/0/N:1,2,4,3,5,6,8,7,17,18,9,11,10,13,12,14,16,15,20,19,21,22/rA:35nCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;s9;d7s10;d8s9;d11;s10;s14;s11;s17;s12d16;s13s14;s15s16s18;d15;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s20;/rC:6.962,4.052,0;;.0015,1.0118,0;6.0852,4.552,0;6.9636,3.0468,0;.8744,-.505,0;.8722,1.5167,0;5.2207,4.0461,0;6.0956,2.5436,0;1.748,.005,0;5.2363,1.0363,0;1.747,1.0164,0;5.2245,3.0461,0;4.3617,1.536,0;2.6229,-.4976,0;3.4916,1.0248,0;5.2513,.0208,0;4.3756,-.4912,0;2.616,1.5228,0;4.3495,2.5413,0;3.496,.0101,0;2.6255,-1.4976,0;7.3941,4.3035,0;-.4332,-.2496,0;-.4316,1.2617,0;6.0824,5.052,0;7.397,2.7975,0;.8756,-1.005,0;.8707,2.0167,0;4.7865,4.294,0;5.7427,.1134,0;5.4263,-.4476,0;4.6991,-.8724,0;4.0563,-.876,0;3.915,2.7887,0;
Duplicates	ChEBI8922
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8922.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8922.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8922.sdf