CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188398_p7 (102727)

Formula C₈H₈Cl₂N₃

MW 217.08

InChIKey VBKOTIVQMCTTAQ-QJDWOVMRNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 21

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 22

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.07

logP 2.7217

PSA 61.9

MR 62.2358

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 174.86598

PM7_Total_Energy_ev -2176.40848

PM7_Electronic_Energy_ev -11966.3065

PM7_Dipole_Debye 14.6576

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -12.828

PM7_LUMO_Energy_ev -4.793

PM7_COSMO_Area_square_ang 212.35

PM7_COSMO_Volue_cubic_ang 222.06

PM7_Electron_Affinity_ev 4.793

PM7_Ionization_Energy_ev 12.828

PM7_Energy_Gap_ev 8.035

PM7_Global_Hardness_ev 4.0175

PM7_Global_Softness_ev 0.24891101431238333

PM7_Chemical_Potential_ev -8.8105

PM7_Electronigativity_ev 8.8105

PM7_Back_Donation_Energy_ev -1.004375

PM7_Electrophilicity_ev 9.66084757311761

OPENEYE_Name 5,6-dichloro-1,4-dihydroquinazolin-3-ium-2-amine

SMILES c1cc(c(c2c1NC(=[NH+]C2)N)Cl)Cl

Canonical_SMILES NC1=[NH]Cc2c(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)/p+1/fC8H8Cl2N3/h12-13H,11H2/q+1

InChI_3D 1S/C8H8Cl2N3/c9-5-1-2-6-4(7(5)10)3-12-8(11)13-6/h1-2,12-13H,3,11H2

AuxInfo 1/1/N:2,1,8,3,5,4,6,7,12,13,11,9,10/F:m/rA:21nCCCCCCCCN+NNClClHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s3;d7s8;s4s7;s7;s5;s6;s1;s2;s8;s8;s10;s11;s11;s9;/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;3.9078,-.2477,0;

Duplicates ChEBI188398_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188398_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188398_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188398_p7.sdf

Formula	C₈H₈Cl₂N₃
MW	217.08
InChIKey	VBKOTIVQMCTTAQ-QJDWOVMRNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	21
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	22
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.07
logP	2.7217
PSA	61.9
MR	62.2358
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	174.86598
PM7_Total_Energy_ev	-2176.40848
PM7_Electronic_Energy_ev	-11966.3065
PM7_Dipole_Debye	14.6576
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-12.828
PM7_LUMO_Energy_ev	-4.793
PM7_COSMO_Area_square_ang	212.35
PM7_COSMO_Volue_cubic_ang	222.06
PM7_Electron_Affinity_ev	4.793
PM7_Ionization_Energy_ev	12.828
PM7_Energy_Gap_ev	8.035
PM7_Global_Hardness_ev	4.0175
PM7_Global_Softness_ev	0.24891101431238333
PM7_Chemical_Potential_ev	-8.8105
PM7_Electronigativity_ev	8.8105
PM7_Back_Donation_Energy_ev	-1.004375
PM7_Electrophilicity_ev	9.66084757311761
OPENEYE_Name	5,6-dichloro-1,4-dihydroquinazolin-3-ium-2-amine
SMILES	c1cc(c(c2c1NC(=[NH+]C2)N)Cl)Cl
Canonical_SMILES	NC1=[NH]Cc2c(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)/p+1/fC8H8Cl2N3/h12-13H,11H2/q+1
InChI_3D	1S/C8H8Cl2N3/c9-5-1-2-6-4(7(5)10)3-12-8(11)13-6/h1-2,12-13H,3,11H2
AuxInfo	1/1/N:2,1,8,3,5,4,6,7,12,13,11,9,10/F:m/rA:21nCCCCCCCCN+NNClClHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s3;d7s8;s4s7;s7;s5;s6;s1;s2;s8;s8;s10;s11;s11;s9;/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;3.9078,-.2477,0;
Duplicates	ChEBI188398_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188398_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188398_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188398_p7.sdf