CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37321 (12046)

Formula C₁₀H₆N₄

MW 182.18

InChIKey BTZVACANDIHKJX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 14

Number_Rings 3

Number_Bonds 22

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.76

logP 1.573

PSA 51.56

MR 52.634

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 129.19507

PM7_Total_Energy_ev -2051.5489

PM7_Electronic_Energy_ev -11457.47715

PM7_Dipole_Debye 4.16667

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.666

PM7_LUMO_Energy_ev -2.598

PM7_COSMO_Area_square_ang 196.65

PM7_COSMO_Volue_cubic_ang 201.43

PM7_Electron_Affinity_ev 2.598

PM7_Ionization_Energy_ev 9.666

PM7_Energy_Gap_ev 7.068

PM7_Global_Hardness_ev 3.534

PM7_Global_Softness_ev 0.2829654782116582

PM7_Chemical_Potential_ev -6.132

PM7_Electronigativity_ev 6.132

PM7_Back_Donation_Energy_ev -0.8835

PM7_Electrophilicity_ev 5.3199524617996605

OPENEYE_Name benzo[g]pteridine

SMILES c1ccc2c(c1)nc3cncnc3n2

Canonical_SMILES c1ccc2c(c1)nc1c(n2)cncn1

InChI 1/C10H6N4/c1-2-4-8-7(3-1)13-9-5-11-6-12-10(9)14-8/h1-6H

InChI_3D 1S/C10H6N4/c1-2-4-8-7(3-1)13-9-5-11-6-12-10(9)14-8/h1-6H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14/rA:20nCCCCCCCCCCNNNNHHHHHH/rB:d1;s1;s2;;;d3;d4s7;s5;s9;d5s6;d6s10;s7d9;s8d10;s1;s2;s3;s4;s5;s6;/rC:-.0004,1.0081,0;;-.8743,1.5146,0;-.8736,-.5016,0;-4.3479,1.5131,0;-5.2158,-.0003,0;-1.7423,1.0075,0;-1.742,-.0006,0;-3.48,1.0053,0;-3.4787,-.0003,0;-5.2158,1.0053,0;-4.3479,-.4981,0;-2.6146,1.512,0;-2.612,-.4992,0;.4328,1.2578,0;.4328,-.2504,0;-.8752,2.0146,0;-.8741,-1.0016,0;-4.3479,2.0131,0;-5.6485,-.2509,0;

Duplicates ChEBI37321

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37321.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37321.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37321.sdf

Formula	C₁₀H₆N₄
MW	182.18
InChIKey	BTZVACANDIHKJX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	14
Number_Rings	3
Number_Bonds	22
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.76
logP	1.573
PSA	51.56
MR	52.634
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	129.19507
PM7_Total_Energy_ev	-2051.5489
PM7_Electronic_Energy_ev	-11457.47715
PM7_Dipole_Debye	4.16667
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.666
PM7_LUMO_Energy_ev	-2.598
PM7_COSMO_Area_square_ang	196.65
PM7_COSMO_Volue_cubic_ang	201.43
PM7_Electron_Affinity_ev	2.598
PM7_Ionization_Energy_ev	9.666
PM7_Energy_Gap_ev	7.068
PM7_Global_Hardness_ev	3.534
PM7_Global_Softness_ev	0.2829654782116582
PM7_Chemical_Potential_ev	-6.132
PM7_Electronigativity_ev	6.132
PM7_Back_Donation_Energy_ev	-0.8835
PM7_Electrophilicity_ev	5.3199524617996605
OPENEYE_Name	benzo[g]pteridine
SMILES	c1ccc2c(c1)nc3cncnc3n2
Canonical_SMILES	c1ccc2c(c1)nc1c(n2)cncn1
InChI	1/C10H6N4/c1-2-4-8-7(3-1)13-9-5-11-6-12-10(9)14-8/h1-6H
InChI_3D	1S/C10H6N4/c1-2-4-8-7(3-1)13-9-5-11-6-12-10(9)14-8/h1-6H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14/rA:20nCCCCCCCCCCNNNNHHHHHH/rB:d1;s1;s2;;;d3;d4s7;s5;s9;d5s6;d6s10;s7d9;s8d10;s1;s2;s3;s4;s5;s6;/rC:-.0004,1.0081,0;;-.8743,1.5146,0;-.8736,-.5016,0;-4.3479,1.5131,0;-5.2158,-.0003,0;-1.7423,1.0075,0;-1.742,-.0006,0;-3.48,1.0053,0;-3.4787,-.0003,0;-5.2158,1.0053,0;-4.3479,-.4981,0;-2.6146,1.512,0;-2.612,-.4992,0;.4328,1.2578,0;.4328,-.2504,0;-.8752,2.0146,0;-.8741,-1.0016,0;-4.3479,2.0131,0;-5.6485,-.2509,0;
Duplicates	ChEBI37321
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37321.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37321.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37321.sdf