CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32818_s0_p7 (10404)

Formula C₁₄H₂₁N₄O₂

MW 277.35

InChIKey AKIHYQWCLCDMMI-QAFHABQWNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 41

Rotat_Bonds 10

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.11

logP 2.5809

PSA 113.4

MR 80.4622

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 77.41347

PM7_Total_Energy_ev -3332.71951

PM7_Electronic_Energy_ev -25512.43293

PM7_Dipole_Debye 5.0332

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.186

PM7_LUMO_Energy_ev -3.25

PM7_COSMO_Area_square_ang 280.62

PM7_COSMO_Volue_cubic_ang 345.57

PM7_Electron_Affinity_ev 3.25

PM7_Ionization_Energy_ev 12.186

PM7_Energy_Gap_ev 8.936

PM7_Global_Hardness_ev 4.468

PM7_Global_Softness_ev 0.22381378692927484

PM7_Chemical_Potential_ev -7.718

PM7_Electronigativity_ev 7.718

PM7_Back_Donation_Energy_ev -1.117

PM7_Electrophilicity_ev 6.666016562220233

OPENEYE_Name [amino-[4-[[(~{Z})-3-(4-hydroxyphenyl)prop-2-enoyl]amino]butylamino]methylene]ammonium

SMILES c1cc(ccc1C=CC(=O)NCCCCNC(=[NH2+])N)O

Canonical_SMILES O=C(/C=Cc1ccc(cc1)O)NCCCCNC(=[NH2])N

InChI 1/C14H20N4O2/c15-14(16)18-10-2-1-9-17-13(20)8-5-11-3-6-12(19)7-4-11/h3-8,19H,1-2,9-10H2,(H,17,20)(H4,15,16,18)/p+1/fC14H21N4O2/h17-18H,15-16H2/q+1

InChI_3D 1S/C14H21N4O2/c15-14(16)18-10-2-1-9-17-13(20)8-5-11-3-6-12(19)7-4-11/h3-8,18-19H,1-2,9-10,15-16H2,(H,17,20)/b8-5-

AuxInfo 1/1/N:11,12,1,2,7,3,4,8,13,14,5,6,9,10,15,16,17,18,20,19/E:(3,4)(6,7)(15,16)/F:m/E:m/rA:41nCCCCCCCCCCCCCCN+NNNOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;w7;s8;;;s11;s11;s12;d10;s10;s9s13;s10s14;d9;s6;s1;s2;s3;s4;s7;s8;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s17;s18;s20;s15;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,-1.5,0;.866,-2.5,0;2.5981,-8.5,0;1.7321,-5,0;1.7321,-6,0;1.7321,-4,0;1.7321,-7,0;3.4641,-8,0;2.5981,-9.5,0;1.7321,-3,0;1.7321,-8,0;0,-3,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,-1.25,0;1.299,-1.25,0;1.2321,-5,0;2.2321,-5,0;2.2321,-6,0;1.2321,-6,0;1.2321,-4,0;2.2321,-4,0;2.2321,-7,0;1.2321,-7,0;3.4641,-7.5,0;3.0311,-9.75,0;2.1651,-9.75,0;2.1651,-2.75,0;1.299,-8.25,0;-.433,3.2604,0;3.8971,-8.25,0;

Duplicates ChEBI32818_s0_p7;ChEBI58644;ChEBI86078;ChEBI86080_s0_p7;ChEBI86083;ChEBI86085_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32818_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32818_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32818_s0_p7.sdf

Formula	C₁₄H₂₁N₄O₂
MW	277.35
InChIKey	AKIHYQWCLCDMMI-QAFHABQWNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	41
Rotat_Bonds	10
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.11
logP	2.5809
PSA	113.4
MR	80.4622
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	77.41347
PM7_Total_Energy_ev	-3332.71951
PM7_Electronic_Energy_ev	-25512.43293
PM7_Dipole_Debye	5.0332
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.186
PM7_LUMO_Energy_ev	-3.25
PM7_COSMO_Area_square_ang	280.62
PM7_COSMO_Volue_cubic_ang	345.57
PM7_Electron_Affinity_ev	3.25
PM7_Ionization_Energy_ev	12.186
PM7_Energy_Gap_ev	8.936
PM7_Global_Hardness_ev	4.468
PM7_Global_Softness_ev	0.22381378692927484
PM7_Chemical_Potential_ev	-7.718
PM7_Electronigativity_ev	7.718
PM7_Back_Donation_Energy_ev	-1.117
PM7_Electrophilicity_ev	6.666016562220233
OPENEYE_Name	[amino-[4-[[(~{Z})-3-(4-hydroxyphenyl)prop-2-enoyl]amino]butylamino]methylene]ammonium
SMILES	c1cc(ccc1C=CC(=O)NCCCCNC(=[NH2+])N)O
Canonical_SMILES	O=C(/C=Cc1ccc(cc1)O)NCCCCNC(=[NH2])N
InChI	1/C14H20N4O2/c15-14(16)18-10-2-1-9-17-13(20)8-5-11-3-6-12(19)7-4-11/h3-8,19H,1-2,9-10H2,(H,17,20)(H4,15,16,18)/p+1/fC14H21N4O2/h17-18H,15-16H2/q+1
InChI_3D	1S/C14H21N4O2/c15-14(16)18-10-2-1-9-17-13(20)8-5-11-3-6-12(19)7-4-11/h3-8,18-19H,1-2,9-10,15-16H2,(H,17,20)/b8-5-
AuxInfo	1/1/N:11,12,1,2,7,3,4,8,13,14,5,6,9,10,15,16,17,18,20,19/E:(3,4)(6,7)(15,16)/F:m/E:m/rA:41nCCCCCCCCCCCCCCN+NNNOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;w7;s8;;;s11;s11;s12;d10;s10;s9s13;s10s14;d9;s6;s1;s2;s3;s4;s7;s8;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s17;s18;s20;s15;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,-1.5,0;.866,-2.5,0;2.5981,-8.5,0;1.7321,-5,0;1.7321,-6,0;1.7321,-4,0;1.7321,-7,0;3.4641,-8,0;2.5981,-9.5,0;1.7321,-3,0;1.7321,-8,0;0,-3,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,-1.25,0;1.299,-1.25,0;1.2321,-5,0;2.2321,-5,0;2.2321,-6,0;1.2321,-6,0;1.2321,-4,0;2.2321,-4,0;2.2321,-7,0;1.2321,-7,0;3.4641,-7.5,0;3.0311,-9.75,0;2.1651,-9.75,0;2.1651,-2.75,0;1.299,-8.25,0;-.433,3.2604,0;3.8971,-8.25,0;
Duplicates	ChEBI32818_s0_p7;ChEBI58644;ChEBI86078;ChEBI86080_s0_p7;ChEBI86083;ChEBI86085_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32818_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32818_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32818_s0_p7.sdf