CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188398_p0 (102726)

Formula C₈H₇Cl₂N₃

MW 216.07

InChIKey VBKOTIVQMCTTAQ-VMIOWZCSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 21

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.07

logP 2.5075

PSA 50.41

MR 61.2731

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 34.19177

PM7_Total_Energy_ev -2169.18781

PM7_Electronic_Energy_ev -11681.69413

PM7_Dipole_Debye 6.03653

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.764

PM7_LUMO_Energy_ev -0.727

PM7_COSMO_Area_square_ang 209.9

PM7_COSMO_Volue_cubic_ang 219.46

PM7_Electron_Affinity_ev 0.727

PM7_Ionization_Energy_ev 8.764

PM7_Energy_Gap_ev 8.037

PM7_Global_Hardness_ev 4.0185

PM7_Global_Softness_ev 0.24884907303720294

PM7_Chemical_Potential_ev -4.7455

PM7_Electronigativity_ev 4.7455

PM7_Back_Donation_Energy_ev -1.004625

PM7_Electrophilicity_ev 2.8020119758616397

OPENEYE_Name 5,6-dichloro-1,4-dihydroquinazolin-2-amine

SMILES c1cc(c(c2c1NC(=NC2)N)Cl)Cl

Canonical_SMILES NC1=NCc2c(N1)ccc(c2Cl)Cl

InChI 1/C8H7Cl2N3/c9-5-1-2-6-4(7(5)10)3-12-8(11)13-6/h1-2H,3H2,(H3,11,12,13)/f/h13H,11H2

InChI_3D 1S/C8H7Cl2N3/c9-5-1-2-6-4(7(5)10)3-12-8(11)13-6/h1-2H,3H2,(H3,11,12,13)

AuxInfo 1/1/N:2,1,8,3,5,4,6,7,12,13,11,9,10/F:m/rA:20nCCCCCCCCNNNClClHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s3;d7s8;s4s7;s7;s5;s6;s1;s2;s8;s8;s10;s11;s11;/rC:.8679,1.5135,0;0,1.0056,0;1.7371,0,0;1.7358,1.0056,0;;.8679,-.4977,0;3.4735,1.0079,0;2.6038,-.4989,0;3.4748,.0023,0;2.6012,1.5123,0;4.3394,1.5082,0;-.8653,-.5013,0;.8676,-1.4977,0;.8679,2.0135,0;-.4337,1.2543,0;2.925,-.8821,0;2.2826,-.882,0;2.5998,2.0123,0;4.3392,2.0082,0;4.7725,1.2583,0;

Duplicates ChEBI188398_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188398_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188398_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188398_p0.sdf

Formula	C₈H₇Cl₂N₃
MW	216.07
InChIKey	VBKOTIVQMCTTAQ-VMIOWZCSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	21
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.07
logP	2.5075
PSA	50.41
MR	61.2731
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	34.19177
PM7_Total_Energy_ev	-2169.18781
PM7_Electronic_Energy_ev	-11681.69413
PM7_Dipole_Debye	6.03653
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.764
PM7_LUMO_Energy_ev	-0.727
PM7_COSMO_Area_square_ang	209.9
PM7_COSMO_Volue_cubic_ang	219.46
PM7_Electron_Affinity_ev	0.727
PM7_Ionization_Energy_ev	8.764
PM7_Energy_Gap_ev	8.037
PM7_Global_Hardness_ev	4.0185
PM7_Global_Softness_ev	0.24884907303720294
PM7_Chemical_Potential_ev	-4.7455
PM7_Electronigativity_ev	4.7455
PM7_Back_Donation_Energy_ev	-1.004625
PM7_Electrophilicity_ev	2.8020119758616397
OPENEYE_Name	5,6-dichloro-1,4-dihydroquinazolin-2-amine
SMILES	c1cc(c(c2c1NC(=NC2)N)Cl)Cl
Canonical_SMILES	NC1=NCc2c(N1)ccc(c2Cl)Cl
InChI	1/C8H7Cl2N3/c9-5-1-2-6-4(7(5)10)3-12-8(11)13-6/h1-2H,3H2,(H3,11,12,13)/f/h13H,11H2
InChI_3D	1S/C8H7Cl2N3/c9-5-1-2-6-4(7(5)10)3-12-8(11)13-6/h1-2H,3H2,(H3,11,12,13)
AuxInfo	1/1/N:2,1,8,3,5,4,6,7,12,13,11,9,10/F:m/rA:20nCCCCCCCCNNNClClHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s3;d7s8;s4s7;s7;s5;s6;s1;s2;s8;s8;s10;s11;s11;/rC:.8679,1.5135,0;0,1.0056,0;1.7371,0,0;1.7358,1.0056,0;;.8679,-.4977,0;3.4735,1.0079,0;2.6038,-.4989,0;3.4748,.0023,0;2.6012,1.5123,0;4.3394,1.5082,0;-.8653,-.5013,0;.8676,-1.4977,0;.8679,2.0135,0;-.4337,1.2543,0;2.925,-.8821,0;2.2826,-.882,0;2.5998,2.0123,0;4.3392,2.0082,0;4.7725,1.2583,0;
Duplicates	ChEBI188398_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188398_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188398_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188398_p0.sdf