CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2725 (790)

Formula C₂₀H₁₅N₃O

MW 313.36

InChIKey FACXQEOSOVJIPD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 24

Number_Rings 5

Number_Bonds 43

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.88

logP 3.7439

PSA 50.68

MR 97.5007

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 69.15184

PM7_Total_Energy_ev -3511.7828

PM7_Electronic_Energy_ev -26804.6394

PM7_Dipole_Debye 6.32155

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.678

PM7_LUMO_Energy_ev -1.21

PM7_COSMO_Area_square_ang 323.97

PM7_COSMO_Volue_cubic_ang 363.61

PM7_Electron_Affinity_ev 1.21

PM7_Ionization_Energy_ev 8.678

PM7_Energy_Gap_ev 7.468

PM7_Global_Hardness_ev 3.734

PM7_Global_Softness_ev 0.2678093197643278

PM7_Chemical_Potential_ev -4.944

PM7_Electronigativity_ev 4.944

PM7_Back_Donation_Energy_ev -0.9335

PM7_Electrophilicity_ev 3.2730498125334764

OPENEYE_Name 19-vinyl-3,13,17-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)-c4cc5c(cncc5C=C)c(=O)n4CC3

Canonical_SMILES C=Cc1cncc2c1cc1c3[nH]c4c(c3CCn1c2=O)cccc4

InChI 1/C20H15N3O/c1-2-12-10-21-11-16-15(12)9-18-19-14(7-8-23(18)20(16)24)13-5-3-4-6-17(13)22-19/h2-6,9-11,22H,1,7-8H2

InChI_3D 1S/C20H15N3O/c1-2-12-10-21-11-16-15(12)9-18-19-14(7-8-23(18)20(16)24)13-5-3-4-6-17(13)22-19/h2-6,9-11,22H,1,7-8H2

AuxInfo 1/0/N:17,18,1,2,3,4,19,20,14,6,5,10,7,11,9,8,12,16,13,15,21,22,23,24/rA:39nCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5;s8;s6d9;s7;d4s7;d11;s9;s8;s13d14;;s10d17;s11;s19;s5d6;s12s13;s15s16s20;d15;s1;s2;s3;s4;s5;s6;s14;s17;s17;s18;s19;s19;s20;s20;s22;/rC:6.962,4.052,0;6.0852,4.552,0;6.9636,3.0468,0;5.2207,4.0461,0;.8744,-.505,0;.0015,1.0118,0;6.0956,2.5436,0;1.748,.005,0;1.747,1.0164,0;.8722,1.5167,0;5.2363,1.0363,0;5.2245,3.0461,0;4.3617,1.536,0;2.616,1.5228,0;2.6229,-.4976,0;3.4916,1.0248,0;.0017,3.0141,0;.8692,2.5167,0;5.2513,.0208,0;4.3756,-.4912,0;;4.3495,2.5413,0;3.496,.0101,0;2.6255,-1.4976,0;7.3941,4.3035,0;6.0824,5.052,0;7.397,2.7975,0;4.7865,4.294,0;.8756,-1.005,0;-.4316,1.2617,0;2.6134,2.0228,0;-.4306,2.7628,0;.0002,3.5141,0;1.3015,2.768,0;5.7427,.1134,0;5.4263,-.4476,0;4.6991,-.8724,0;4.0563,-.876,0;3.915,2.7887,0;

Duplicates ChEBI2725

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2725.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2725.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2725.sdf

Formula	C₂₀H₁₅N₃O
MW	313.36
InChIKey	FACXQEOSOVJIPD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	24
Number_Rings	5
Number_Bonds	43
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.88
logP	3.7439
PSA	50.68
MR	97.5007
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	69.15184
PM7_Total_Energy_ev	-3511.7828
PM7_Electronic_Energy_ev	-26804.6394
PM7_Dipole_Debye	6.32155
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.678
PM7_LUMO_Energy_ev	-1.21
PM7_COSMO_Area_square_ang	323.97
PM7_COSMO_Volue_cubic_ang	363.61
PM7_Electron_Affinity_ev	1.21
PM7_Ionization_Energy_ev	8.678
PM7_Energy_Gap_ev	7.468
PM7_Global_Hardness_ev	3.734
PM7_Global_Softness_ev	0.2678093197643278
PM7_Chemical_Potential_ev	-4.944
PM7_Electronigativity_ev	4.944
PM7_Back_Donation_Energy_ev	-0.9335
PM7_Electrophilicity_ev	3.2730498125334764
OPENEYE_Name	19-vinyl-3,13,17-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)-c4cc5c(cncc5C=C)c(=O)n4CC3
Canonical_SMILES	C=Cc1cncc2c1cc1c3[nH]c4c(c3CCn1c2=O)cccc4
InChI	1/C20H15N3O/c1-2-12-10-21-11-16-15(12)9-18-19-14(7-8-23(18)20(16)24)13-5-3-4-6-17(13)22-19/h2-6,9-11,22H,1,7-8H2
InChI_3D	1S/C20H15N3O/c1-2-12-10-21-11-16-15(12)9-18-19-14(7-8-23(18)20(16)24)13-5-3-4-6-17(13)22-19/h2-6,9-11,22H,1,7-8H2
AuxInfo	1/0/N:17,18,1,2,3,4,19,20,14,6,5,10,7,11,9,8,12,16,13,15,21,22,23,24/rA:39nCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5;s8;s6d9;s7;d4s7;d11;s9;s8;s13d14;;s10d17;s11;s19;s5d6;s12s13;s15s16s20;d15;s1;s2;s3;s4;s5;s6;s14;s17;s17;s18;s19;s19;s20;s20;s22;/rC:6.962,4.052,0;6.0852,4.552,0;6.9636,3.0468,0;5.2207,4.0461,0;.8744,-.505,0;.0015,1.0118,0;6.0956,2.5436,0;1.748,.005,0;1.747,1.0164,0;.8722,1.5167,0;5.2363,1.0363,0;5.2245,3.0461,0;4.3617,1.536,0;2.616,1.5228,0;2.6229,-.4976,0;3.4916,1.0248,0;.0017,3.0141,0;.8692,2.5167,0;5.2513,.0208,0;4.3756,-.4912,0;;4.3495,2.5413,0;3.496,.0101,0;2.6255,-1.4976,0;7.3941,4.3035,0;6.0824,5.052,0;7.397,2.7975,0;4.7865,4.294,0;.8756,-1.005,0;-.4316,1.2617,0;2.6134,2.0228,0;-.4306,2.7628,0;.0002,3.5141,0;1.3015,2.768,0;5.7427,.1134,0;5.4263,-.4476,0;4.6991,-.8724,0;4.0563,-.876,0;3.915,2.7887,0;
Duplicates	ChEBI2725
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2725.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2725.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2725.sdf