CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103544 (3646)

Formula C₂₀H₁₃N₃O

MW 311.34

InChIKey SPSDZQHJTZLLAO-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 24

Number_Rings 6

Number_Bonds 42

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.78

logP 4.5882

PSA 60.68

MR 100.46

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 89.95735

PM7_Total_Energy_ev -3484.22415

PM7_Electronic_Energy_ev -26359.09438

PM7_Dipole_Debye 6.51935

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -7.884

PM7_LUMO_Energy_ev -0.803

PM7_COSMO_Area_square_ang 312.03

PM7_COSMO_Volue_cubic_ang 350

PM7_Electron_Affinity_ev 0.803

PM7_Ionization_Energy_ev 7.884

PM7_Energy_Gap_ev 7.081

PM7_Global_Hardness_ev 3.5405

PM7_Global_Softness_ev 0.2824459822059031

PM7_Chemical_Potential_ev -4.3435

PM7_Electronigativity_ev 4.3435

PM7_Back_Donation_Energy_ev -0.885125

PM7_Electrophilicity_ev 2.6643118556701033

OPENEYE_Name 3,12,23-triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tricosa-1,4,6,8,10,15,17,19,21-nonaen-13-one

SMILES c1ccc2c(c1)c3c4c(c5c6ccccc6[nH]c5c3[nH]2)NC(=O)C4

Canonical_SMILES O=C1Nc2c(C1)c1c(c3c2c2ccccc2[nH]3)[nH]c2c1cccc2

InChI 1/C20H13N3O/c24-15-9-12-16-10-5-1-3-7-13(10)21-19(16)20-17(18(12)23-15)11-6-2-4-8-14(11)22-20/h1-8,21-22H,9H2,(H,23,24)/f/h23H

InChI_3D 1S/C20H13N3O/c24-15-9-12-16-10-5-1-3-7-13(10)21-19(16)20-17(18(12)23-15)11-6-2-4-8-14(11)22-20/h1-8,21-22H,9H2,(H,23,24)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,20,9,10,13,14,15,19,11,12,18,16,17,21,22,23,24/F:m/rA:37nCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;s9;s10;d11;d7s9;d8s10;s11;s12d16;d12s13;;s13s19;s14s16;s15s17;s18s19;d19;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s22;s23;/rC:;6.7615,-3.0104,0;-.5,-.866,0;6.4525,-3.9615,0;1,0,0;6.0924,-2.2673,0;0,-1.7321,0;5.4744,-4.1694,0;1.5,-.866,0;5.1143,-2.4752,0;2.4781,-1.0739,0;4.3052,-1.8874,0;3.2872,-.4862,0;1,-1.7321,0;4.8052,-3.4263,0;2.5827,-2.0685,0;3.4962,-2.4752,0;4.2007,-.8929,0;4.3698,.7163,0;3.3917,.5084,0;1.6691,-2.4752,0;3.8052,-3.4263,0;4.8698,-.1497,0;4.7766,1.6298,0;-.25,.433,0;7.2506,-2.9065,0;-1,-.866,0;6.7871,-4.3331,0;1.25,.433,0;6.2469,-1.7918,0;-.25,-2.1651,0;5.3199,-4.6449,0;2.8917,.5084,0;3.3394,1.0056,0;1.5652,-2.9643,0;3.5113,-3.8308,0;5.3671,-.202,0;

Duplicates CHEMBL103544

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103544.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103544.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103544.sdf

Formula	C₂₀H₁₃N₃O
MW	311.34
InChIKey	SPSDZQHJTZLLAO-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	24
Number_Rings	6
Number_Bonds	42
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.78
logP	4.5882
PSA	60.68
MR	100.46
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	89.95735
PM7_Total_Energy_ev	-3484.22415
PM7_Electronic_Energy_ev	-26359.09438
PM7_Dipole_Debye	6.51935
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-7.884
PM7_LUMO_Energy_ev	-0.803
PM7_COSMO_Area_square_ang	312.03
PM7_COSMO_Volue_cubic_ang	350
PM7_Electron_Affinity_ev	0.803
PM7_Ionization_Energy_ev	7.884
PM7_Energy_Gap_ev	7.081
PM7_Global_Hardness_ev	3.5405
PM7_Global_Softness_ev	0.2824459822059031
PM7_Chemical_Potential_ev	-4.3435
PM7_Electronigativity_ev	4.3435
PM7_Back_Donation_Energy_ev	-0.885125
PM7_Electrophilicity_ev	2.6643118556701033
OPENEYE_Name	3,12,23-triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tricosa-1,4,6,8,10,15,17,19,21-nonaen-13-one
SMILES	c1ccc2c(c1)c3c4c(c5c6ccccc6[nH]c5c3[nH]2)NC(=O)C4
Canonical_SMILES	O=C1Nc2c(C1)c1c(c3c2c2ccccc2[nH]3)[nH]c2c1cccc2
InChI	1/C20H13N3O/c24-15-9-12-16-10-5-1-3-7-13(10)21-19(16)20-17(18(12)23-15)11-6-2-4-8-14(11)22-20/h1-8,21-22H,9H2,(H,23,24)/f/h23H
InChI_3D	1S/C20H13N3O/c24-15-9-12-16-10-5-1-3-7-13(10)21-19(16)20-17(18(12)23-15)11-6-2-4-8-14(11)22-20/h1-8,21-22H,9H2,(H,23,24)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,20,9,10,13,14,15,19,11,12,18,16,17,21,22,23,24/F:m/rA:37nCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;s9;s10;d11;d7s9;d8s10;s11;s12d16;d12s13;;s13s19;s14s16;s15s17;s18s19;d19;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s22;s23;/rC:;6.7615,-3.0104,0;-.5,-.866,0;6.4525,-3.9615,0;1,0,0;6.0924,-2.2673,0;0,-1.7321,0;5.4744,-4.1694,0;1.5,-.866,0;5.1143,-2.4752,0;2.4781,-1.0739,0;4.3052,-1.8874,0;3.2872,-.4862,0;1,-1.7321,0;4.8052,-3.4263,0;2.5827,-2.0685,0;3.4962,-2.4752,0;4.2007,-.8929,0;4.3698,.7163,0;3.3917,.5084,0;1.6691,-2.4752,0;3.8052,-3.4263,0;4.8698,-.1497,0;4.7766,1.6298,0;-.25,.433,0;7.2506,-2.9065,0;-1,-.866,0;6.7871,-4.3331,0;1.25,.433,0;6.2469,-1.7918,0;-.25,-2.1651,0;5.3199,-4.6449,0;2.8917,.5084,0;3.3394,1.0056,0;1.5652,-2.9643,0;3.5113,-3.8308,0;5.3671,-.202,0;
Duplicates	CHEMBL103544
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103544.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103544.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103544.sdf