CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16270_s0_p7 (5510)

Formula C₁₂H₁₉N₄O

MW 235.31

InChIKey ZRBMNUPECIGKKJ-WOFDRKKYNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 36

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 36

Rotat_Bonds 8

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.25

logP 2.4757

PSA 93.17

MR 68.7287

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 127.35701

PM7_Total_Energy_ev -2764.54154

PM7_Electronic_Energy_ev -18041.67985

PM7_Dipole_Debye 17.93046

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.859

PM7_LUMO_Energy_ev -4.092

PM7_COSMO_Area_square_ang 287

PM7_COSMO_Volue_cubic_ang 302.61

PM7_Electron_Affinity_ev 4.092

PM7_Ionization_Energy_ev 11.859

PM7_Energy_Gap_ev 7.767

PM7_Global_Hardness_ev 3.8835

PM7_Global_Softness_ev 0.25749967812540236

PM7_Chemical_Potential_ev -7.9755

PM7_Electronigativity_ev 7.9755

PM7_Back_Donation_Energy_ev -0.970875

PM7_Electrophilicity_ev 8.189597045191194

OPENEYE_Name [amino-(4-benzamidobutylamino)methylene]ammonium

SMILES c1ccc(cc1)C(=O)NCCCCNC(=[NH2+])N

Canonical_SMILES O=C(c1ccccc1)NCCCCNC(=[NH2])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)/p+1/fC12H19N4O/h15-16H,13-14H2/q+1

InChI_3D 1S/C12H19N4O/c13-12(14)16-9-5-4-8-15-11(17)10-6-2-1-3-7-10/h1-3,6-7,16H,4-5,8-9,13-14H2,(H,15,17)

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:m/rA:36nCCCCCCCCCCCCN+NNNOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;;s9;s9;s10;d8;s8;s7s11;s8s12;d7;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s16;s13;/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;3.0311,8.7604,0;

Duplicates ChEBI16270_s0_p7;ChEBI57708

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16270_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16270_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16270_s0_p7.sdf

Formula	C₁₂H₁₉N₄O
MW	235.31
InChIKey	ZRBMNUPECIGKKJ-WOFDRKKYNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	36
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	36
Rotat_Bonds	8
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.25
logP	2.4757
PSA	93.17
MR	68.7287
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	127.35701
PM7_Total_Energy_ev	-2764.54154
PM7_Electronic_Energy_ev	-18041.67985
PM7_Dipole_Debye	17.93046
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.859
PM7_LUMO_Energy_ev	-4.092
PM7_COSMO_Area_square_ang	287
PM7_COSMO_Volue_cubic_ang	302.61
PM7_Electron_Affinity_ev	4.092
PM7_Ionization_Energy_ev	11.859
PM7_Energy_Gap_ev	7.767
PM7_Global_Hardness_ev	3.8835
PM7_Global_Softness_ev	0.25749967812540236
PM7_Chemical_Potential_ev	-7.9755
PM7_Electronigativity_ev	7.9755
PM7_Back_Donation_Energy_ev	-0.970875
PM7_Electrophilicity_ev	8.189597045191194
OPENEYE_Name	[amino-(4-benzamidobutylamino)methylene]ammonium
SMILES	c1ccc(cc1)C(=O)NCCCCNC(=[NH2+])N
Canonical_SMILES	O=C(c1ccccc1)NCCCCNC(=[NH2])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)/p+1/fC12H19N4O/h15-16H,13-14H2/q+1
InChI_3D	1S/C12H19N4O/c13-12(14)16-9-5-4-8-15-11(17)10-6-2-1-3-7-10/h1-3,6-7,16H,4-5,8-9,13-14H2,(H,15,17)
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:m/rA:36nCCCCCCCCCCCCN+NNNOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;;s9;s9;s10;d8;s8;s7s11;s8s12;d7;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s16;s13;/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;3.0311,8.7604,0;
Duplicates	ChEBI16270_s0_p7;ChEBI57708
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16270_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16270_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16270_s0_p7.sdf