CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32347_s0_p0_t0 (10254)

Formula C₈H₁₀ClN₅

MW 211.65

InChIKey DIHXJZHAIHGSAW-UAVOYWPANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 0

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.42

logP 2.5334

PSA 97.78

MR 58.2552

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 76.301

PM7_Total_Energy_ev -2313.95028

PM7_Electronic_Energy_ev -12828.12579

PM7_Dipole_Debye 4.85836

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.211

PM7_LUMO_Energy_ev -0.443

PM7_COSMO_Area_square_ang 233.29

PM7_COSMO_Volue_cubic_ang 236.62

PM7_Electron_Affinity_ev 0.443

PM7_Ionization_Energy_ev 9.211

PM7_Energy_Gap_ev 8.768

PM7_Global_Hardness_ev 4.384

PM7_Global_Softness_ev 0.2281021897810219

PM7_Chemical_Potential_ev -4.827

PM7_Electronigativity_ev 4.827

PM7_Back_Donation_Energy_ev -1.096

PM7_Electrophilicity_ev 2.657382413321168

OPENEYE_Name 1-carbamimidoyl-3-(3-chlorophenyl)guanidine

SMILES c1cc(cc(c1)Cl)NC(=N)NC(=N)N

Canonical_SMILES NC(=N)NC(=N)Nc1cccc(c1)Cl

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)/f/h10,12-14H,11H2

InChI_3D 1S/C8H10ClN5/c9-5-2-1-3-6(4-5)13-8(12)14-7(10)11/h1-4H,(H6,10,11,12,13,14)

AuxInfo 1/1/N:1,3,2,4,6,5,7,8,14,9,11,10,12,13/E:(10,11)/F:m/rA:24nCCCCCCCCNNNNNClHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;w7;w8;s7;s5s8;s7s8;s6;s1;s2;s3;s4;s9;s10;s11;s11;s12;s13;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;4.3316,.4925,0;2.5995,.495,0;4.333,1.4925,0;2.601,1.495,0;5.1969,-.0088,0;1.7328,-.0038,0;3.4648,-.0063,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.7664,1.7418,0;3.0344,1.7444,0;5.6303,.2406,0;5.1962,-.5088,0;1.7321,-.5038,0;3.4641,-.5063,0;

Duplicates ChEBI32347_s0_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32347_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32347_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32347_s0_p0_t0.sdf

Formula	C₈H₁₀ClN₅
MW	211.65
InChIKey	DIHXJZHAIHGSAW-UAVOYWPANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	0
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.42
logP	2.5334
PSA	97.78
MR	58.2552
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	76.301
PM7_Total_Energy_ev	-2313.95028
PM7_Electronic_Energy_ev	-12828.12579
PM7_Dipole_Debye	4.85836
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.211
PM7_LUMO_Energy_ev	-0.443
PM7_COSMO_Area_square_ang	233.29
PM7_COSMO_Volue_cubic_ang	236.62
PM7_Electron_Affinity_ev	0.443
PM7_Ionization_Energy_ev	9.211
PM7_Energy_Gap_ev	8.768
PM7_Global_Hardness_ev	4.384
PM7_Global_Softness_ev	0.2281021897810219
PM7_Chemical_Potential_ev	-4.827
PM7_Electronigativity_ev	4.827
PM7_Back_Donation_Energy_ev	-1.096
PM7_Electrophilicity_ev	2.657382413321168
OPENEYE_Name	1-carbamimidoyl-3-(3-chlorophenyl)guanidine
SMILES	c1cc(cc(c1)Cl)NC(=N)NC(=N)N
Canonical_SMILES	NC(=N)NC(=N)Nc1cccc(c1)Cl
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)/f/h10,12-14H,11H2
InChI_3D	1S/C8H10ClN5/c9-5-2-1-3-6(4-5)13-8(12)14-7(10)11/h1-4H,(H6,10,11,12,13,14)
AuxInfo	1/1/N:1,3,2,4,6,5,7,8,14,9,11,10,12,13/E:(10,11)/F:m/rA:24nCCCCCCCCNNNNNClHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;w7;w8;s7;s5s8;s7s8;s6;s1;s2;s3;s4;s9;s10;s11;s11;s12;s13;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;4.3316,.4925,0;2.5995,.495,0;4.333,1.4925,0;2.601,1.495,0;5.1969,-.0088,0;1.7328,-.0038,0;3.4648,-.0063,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.7664,1.7418,0;3.0344,1.7444,0;5.6303,.2406,0;5.1962,-.5088,0;1.7321,-.5038,0;3.4641,-.5063,0;
Duplicates	ChEBI32347_s0_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32347_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32347_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32347_s0_p0_t0.sdf