CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37323_t0 (12048)

Formula C₁₂H₁₀N₄O₂

MW 242.24

InChIKey ZJTJUVIJVLLGSP-VTORVXMGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 30

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.08

logP 0.7764

PSA 91.5

MR 68.2174

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -14.14414

PM7_Total_Energy_ev -2944.21771

PM7_Electronic_Energy_ev -18276.57491

PM7_Dipole_Debye 9.10777

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.457

PM7_LUMO_Energy_ev -1.964

PM7_COSMO_Area_square_ang 251.76

PM7_COSMO_Volue_cubic_ang 266.03

PM7_Electron_Affinity_ev 1.964

PM7_Ionization_Energy_ev 9.457

PM7_Energy_Gap_ev 7.493

PM7_Global_Hardness_ev 3.7465

PM7_Global_Softness_ev 0.2669157880688643

PM7_Chemical_Potential_ev -5.7105

PM7_Electronigativity_ev 5.7105

PM7_Back_Donation_Energy_ev -0.936625

PM7_Electrophilicity_ev 4.352036600827439

OPENEYE_Name 7,8-dimethyl-10~{H}-benzo[g]pteridine-2,4-dione

SMILES c1c(c(cc2c1nc-3c(=O)[nH]c(=O)nc3[nH]2)C)C

Canonical_SMILES Cc1cc2nc3c([nH]c2cc1C)nc(=O)[nH]c3=O

InChI 1/C12H10N4O2/c1-5-3-7-8(4-6(5)2)14-10-9(13-7)11(17)16-12(18)15-10/h3-4H,1-2H3,(H2,14,15,16,17,18)/f/h14,16H

InChI_3D 1S/C12H10N4O2/c1-5-3-7-8(4-6(5)2)14-10-9(13-7)11(17)16-12(18)15-10/h3-4H,1-2H3,(H2,14,15,16,17,18)

AuxInfo 1/1/N:11,12,1,2,3,4,5,6,7,8,9,10,13,15,14,16,17,18/F:m/rA:28nCCCCCCCCCCCCNNNNOOHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;s7;s7;;s3;s4;s5d7;d8s10;s6s8;s9s10;d9;d10;s1;s2;s11;s11;s11;s12;s12;s12;s15;s16;/rC:-.8743,1.5146,0;-.8736,-.5016,0;-.0004,1.0081,0;;-1.7423,1.0075,0;-1.742,-.0006,0;-3.48,1.0053,0;-3.4787,-.0003,0;-4.3479,1.5131,0;-5.2158,-.0003,0;.8659,1.5075,0;.8655,-.5009,0;-2.6146,1.512,0;-4.3479,-.4981,0;-2.612,-.4992,0;-5.2158,1.0053,0;-4.3479,2.5131,0;-6.0811,-.5015,0;-.8752,2.0146,0;-.8741,-1.0016,0;.6162,1.9407,0;1.1157,1.0744,0;1.2991,1.7573,0;1.116,-.0681,0;.6151,-.9336,0;1.2983,-.7513,0;-2.6125,-.9992,0;-5.6495,1.254,0;

Duplicates ChEBI37323_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37323_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37323_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37323_t0.sdf

Formula	C₁₂H₁₀N₄O₂
MW	242.24
InChIKey	ZJTJUVIJVLLGSP-VTORVXMGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	30
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.08
logP	0.7764
PSA	91.5
MR	68.2174
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-14.14414
PM7_Total_Energy_ev	-2944.21771
PM7_Electronic_Energy_ev	-18276.57491
PM7_Dipole_Debye	9.10777
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.457
PM7_LUMO_Energy_ev	-1.964
PM7_COSMO_Area_square_ang	251.76
PM7_COSMO_Volue_cubic_ang	266.03
PM7_Electron_Affinity_ev	1.964
PM7_Ionization_Energy_ev	9.457
PM7_Energy_Gap_ev	7.493
PM7_Global_Hardness_ev	3.7465
PM7_Global_Softness_ev	0.2669157880688643
PM7_Chemical_Potential_ev	-5.7105
PM7_Electronigativity_ev	5.7105
PM7_Back_Donation_Energy_ev	-0.936625
PM7_Electrophilicity_ev	4.352036600827439
OPENEYE_Name	7,8-dimethyl-10~{H}-benzo[g]pteridine-2,4-dione
SMILES	c1c(c(cc2c1nc-3c(=O)[nH]c(=O)nc3[nH]2)C)C
Canonical_SMILES	Cc1cc2nc3c([nH]c2cc1C)nc(=O)[nH]c3=O
InChI	1/C12H10N4O2/c1-5-3-7-8(4-6(5)2)14-10-9(13-7)11(17)16-12(18)15-10/h3-4H,1-2H3,(H2,14,15,16,17,18)/f/h14,16H
InChI_3D	1S/C12H10N4O2/c1-5-3-7-8(4-6(5)2)14-10-9(13-7)11(17)16-12(18)15-10/h3-4H,1-2H3,(H2,14,15,16,17,18)
AuxInfo	1/1/N:11,12,1,2,3,4,5,6,7,8,9,10,13,15,14,16,17,18/F:m/rA:28nCCCCCCCCCCCCNNNNOOHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;s7;s7;;s3;s4;s5d7;d8s10;s6s8;s9s10;d9;d10;s1;s2;s11;s11;s11;s12;s12;s12;s15;s16;/rC:-.8743,1.5146,0;-.8736,-.5016,0;-.0004,1.0081,0;;-1.7423,1.0075,0;-1.742,-.0006,0;-3.48,1.0053,0;-3.4787,-.0003,0;-4.3479,1.5131,0;-5.2158,-.0003,0;.8659,1.5075,0;.8655,-.5009,0;-2.6146,1.512,0;-4.3479,-.4981,0;-2.612,-.4992,0;-5.2158,1.0053,0;-4.3479,2.5131,0;-6.0811,-.5015,0;-.8752,2.0146,0;-.8741,-1.0016,0;.6162,1.9407,0;1.1157,1.0744,0;1.2991,1.7573,0;1.116,-.0681,0;.6151,-.9336,0;1.2983,-.7513,0;-2.6125,-.9992,0;-5.6495,1.254,0;
Duplicates	ChEBI37323_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37323_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37323_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37323_t0.sdf