CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16270_s0_p0 (5509)

Formula C₁₂H₁₈N₄O

MW 234.3

InChIKey ZRBMNUPECIGKKJ-KNKLGGDFNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 35

Rotat_Bonds 8

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.25

logP 2.2615

PSA 91

MR 67.766

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 3.08829

PM7_Total_Energy_ev -2756.61146

PM7_Electronic_Energy_ev -17553.02748

PM7_Dipole_Debye 4.61125

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.9

PM7_LUMO_Energy_ev -0.519

PM7_COSMO_Area_square_ang 287.45

PM7_COSMO_Volue_cubic_ang 301.82

PM7_Electron_Affinity_ev 0.519

PM7_Ionization_Energy_ev 8.9

PM7_Energy_Gap_ev 8.381

PM7_Global_Hardness_ev 4.1905

PM7_Global_Softness_ev 0.23863500775563776

PM7_Chemical_Potential_ev -4.7095

PM7_Electronigativity_ev 4.7095

PM7_Back_Donation_Energy_ev -1.047625

PM7_Electrophilicity_ev 2.646389482162033

OPENEYE_Name ~{N}-(4-guanidinobutyl)benzamide

SMILES c1ccc(cc1)C(=O)NCCCCNC(=N)N

Canonical_SMILES O=C(c1ccccc1)NCCCCNC(=N)N

InChI 1/C12H18N4O/c13-12(14)16-9-5-4-8-15-11(17)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,15,17)(H4,13,14,16)/f/h13,15-16H,14H2

InChI_3D 1S/C12H18N4O/c13-12(14)16-9-5-4-8-15-11(17)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,15,17)(H4,13,14,16)

AuxInfo 1/1/N:1,2,3,9,10,4,5,11,12,6,7,8,13,14,15,16,17/E:(2,3)(6,7)(13,14)/F:m/E:(2,3)(6,7)/rA:35nCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;;s9;s9;s10;w8;s8;s7s11;s8s12;d7;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;1.732,9.0104,0;.866,5.5104,0;.866,6.5104,0;.866,4.5104,0;.866,7.5104,0;2.5981,8.5104,0;1.732,10.0104,0;.866,3.5104,0;.866,8.5104,0;-.866,3.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.366,5.5104,0;1.366,5.5104,0;1.366,6.5104,0;.366,6.5104,0;.366,4.5104,0;1.366,4.5104,0;1.366,7.5104,0;.366,7.5104,0;2.5981,8.0104,0;2.1651,10.2604,0;1.299,10.2604,0;1.299,3.2604,0;.433,8.7604,0;

Duplicates ChEBI16270_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16270_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16270_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16270_s0_p0.sdf

Formula	C₁₂H₁₈N₄O
MW	234.3
InChIKey	ZRBMNUPECIGKKJ-KNKLGGDFNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	35
Rotat_Bonds	8
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.25
logP	2.2615
PSA	91
MR	67.766
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	3.08829
PM7_Total_Energy_ev	-2756.61146
PM7_Electronic_Energy_ev	-17553.02748
PM7_Dipole_Debye	4.61125
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.9
PM7_LUMO_Energy_ev	-0.519
PM7_COSMO_Area_square_ang	287.45
PM7_COSMO_Volue_cubic_ang	301.82
PM7_Electron_Affinity_ev	0.519
PM7_Ionization_Energy_ev	8.9
PM7_Energy_Gap_ev	8.381
PM7_Global_Hardness_ev	4.1905
PM7_Global_Softness_ev	0.23863500775563776
PM7_Chemical_Potential_ev	-4.7095
PM7_Electronigativity_ev	4.7095
PM7_Back_Donation_Energy_ev	-1.047625
PM7_Electrophilicity_ev	2.646389482162033
OPENEYE_Name	~{N}-(4-guanidinobutyl)benzamide
SMILES	c1ccc(cc1)C(=O)NCCCCNC(=N)N
Canonical_SMILES	O=C(c1ccccc1)NCCCCNC(=N)N
InChI	1/C12H18N4O/c13-12(14)16-9-5-4-8-15-11(17)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,15,17)(H4,13,14,16)/f/h13,15-16H,14H2
InChI_3D	1S/C12H18N4O/c13-12(14)16-9-5-4-8-15-11(17)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,15,17)(H4,13,14,16)
AuxInfo	1/1/N:1,2,3,9,10,4,5,11,12,6,7,8,13,14,15,16,17/E:(2,3)(6,7)(13,14)/F:m/E:(2,3)(6,7)/rA:35nCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;;s9;s9;s10;w8;s8;s7s11;s8s12;d7;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;1.732,9.0104,0;.866,5.5104,0;.866,6.5104,0;.866,4.5104,0;.866,7.5104,0;2.5981,8.5104,0;1.732,10.0104,0;.866,3.5104,0;.866,8.5104,0;-.866,3.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.366,5.5104,0;1.366,5.5104,0;1.366,6.5104,0;.366,6.5104,0;.366,4.5104,0;1.366,4.5104,0;1.366,7.5104,0;.366,7.5104,0;2.5981,8.0104,0;2.1651,10.2604,0;1.299,10.2604,0;1.299,3.2604,0;.433,8.7604,0;
Duplicates	ChEBI16270_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16270_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16270_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16270_s0_p0.sdf