CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32347_s0_p0_t1 (10255)

Formula C₈H₁₂ClN₅

MW 213.67

InChIKey DIHXJZHAIHGSAW-RNCOPVJINA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 26

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 0

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.94

logP 3.0889

PSA 125.76

MR 59.2006

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 440.29575

PM7_Total_Energy_ev -2324.82812

PM7_Electronic_Energy_ev -13658.59822

PM7_Dipole_Debye 22.01615

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.554

PM7_LUMO_Energy_ev -9.321

PM7_COSMO_Area_square_ang 234.39

PM7_COSMO_Volue_cubic_ang 240.08

PM7_Electron_Affinity_ev 9.321

PM7_Ionization_Energy_ev 15.554

PM7_Energy_Gap_ev 6.233

PM7_Global_Hardness_ev 3.1165

PM7_Global_Softness_ev 0.32087277394513075

PM7_Chemical_Potential_ev -12.4375

PM7_Electronigativity_ev 12.4375

PM7_Back_Donation_Energy_ev -0.779125

PM7_Electrophilicity_ev 24.818130314455317

OPENEYE_Name [(~{E})-amino-(3-chlorophenyl)iminio-methyl]-(diaminomethylene)ammonium

SMILES c1cc(cc(c1)Cl)[NH+]=C(N)[NH+]=C(N)N

Canonical_SMILES Clc1cccc(c1)/[NH]=C(/[NH]=C(N)N)N

InChI 1/C8H10ClN5/c9-5-2-1-3-6(4-5)13-8(12)14-7(10)11/h1-4H,(H6,10,11,12,13,14)/p+2/fC8H12ClN5/h13-14H,10-12H2/q+2

InChI_3D 1S/C8H12ClN5/c9-5-2-1-3-6(4-5)13-8(12)14-7(10)11/h1-4,13-14H,10-12H2/b13-8+

AuxInfo 1/1/N:1,3,2,4,6,5,7,8,14,9,10,11,12,13/E:(10,11)/F:m/E:m/rA:26nCCCCCCCCNNNN+N+ClHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s7;s7;s8;s5w8;d7s8;s6;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s13;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;4.9806,.1165,0;3.2485,.119,0;5.8459,-.3847,0;4.982,1.1165,0;3.25,1.119,0;2.3818,-.3797,0;4.1138,-.3822,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.8451,-.8847,0;6.2792,-.1353,0;5.4154,1.3659,0;4.5494,1.3672,0;2.8173,1.3697,0;3.6833,1.3684,0;2.381,-.8797,0;4.1131,-.8822,0;

Duplicates ChEBI32347_s0_p0_t1;ChEBI32347_s0_p7_t0;ChEBI32347_s0_p7_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32347_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32347_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32347_s0_p0_t1.sdf

Formula	C₈H₁₂ClN₅
MW	213.67
InChIKey	DIHXJZHAIHGSAW-RNCOPVJINA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	26
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	0
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.94
logP	3.0889
PSA	125.76
MR	59.2006
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	440.29575
PM7_Total_Energy_ev	-2324.82812
PM7_Electronic_Energy_ev	-13658.59822
PM7_Dipole_Debye	22.01615
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.554
PM7_LUMO_Energy_ev	-9.321
PM7_COSMO_Area_square_ang	234.39
PM7_COSMO_Volue_cubic_ang	240.08
PM7_Electron_Affinity_ev	9.321
PM7_Ionization_Energy_ev	15.554
PM7_Energy_Gap_ev	6.233
PM7_Global_Hardness_ev	3.1165
PM7_Global_Softness_ev	0.32087277394513075
PM7_Chemical_Potential_ev	-12.4375
PM7_Electronigativity_ev	12.4375
PM7_Back_Donation_Energy_ev	-0.779125
PM7_Electrophilicity_ev	24.818130314455317
OPENEYE_Name	[(~{E})-amino-(3-chlorophenyl)iminio-methyl]-(diaminomethylene)ammonium
SMILES	c1cc(cc(c1)Cl)[NH+]=C(N)[NH+]=C(N)N
Canonical_SMILES	Clc1cccc(c1)/[NH]=C(/[NH]=C(N)N)N
InChI	1/C8H10ClN5/c9-5-2-1-3-6(4-5)13-8(12)14-7(10)11/h1-4H,(H6,10,11,12,13,14)/p+2/fC8H12ClN5/h13-14H,10-12H2/q+2
InChI_3D	1S/C8H12ClN5/c9-5-2-1-3-6(4-5)13-8(12)14-7(10)11/h1-4,13-14H,10-12H2/b13-8+
AuxInfo	1/1/N:1,3,2,4,6,5,7,8,14,9,10,11,12,13/E:(10,11)/F:m/E:m/rA:26nCCCCCCCCNNNN+N+ClHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s7;s7;s8;s5w8;d7s8;s6;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s13;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;4.9806,.1165,0;3.2485,.119,0;5.8459,-.3847,0;4.982,1.1165,0;3.25,1.119,0;2.3818,-.3797,0;4.1138,-.3822,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.8451,-.8847,0;6.2792,-.1353,0;5.4154,1.3659,0;4.5494,1.3672,0;2.8173,1.3697,0;3.6833,1.3684,0;2.381,-.8797,0;4.1131,-.8822,0;
Duplicates	ChEBI32347_s0_p0_t1;ChEBI32347_s0_p7_t0;ChEBI32347_s0_p7_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32347_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32347_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32347_s0_p0_t1.sdf