CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8914_s0_p0_t1 (4006)

Formula C₁₆H₂₈N₄O₂

MW 308.42

InChIKey JVNVHIPXYJPRRV-OYLWLQFANA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 50

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 50

Rotat_Bonds 10

Unbranched_Chain 6

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.52

logP 3.5882

PSA 118.2

MR 92.7512

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 290.50786

PM7_Total_Energy_ev -3663.20687

PM7_Electronic_Energy_ev -27228.49277

PM7_Dipole_Debye 38.1966

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.004

PM7_LUMO_Energy_ev -7.022

PM7_COSMO_Area_square_ang 378.28

PM7_COSMO_Volue_cubic_ang 408.64

PM7_Electron_Affinity_ev 7.022

PM7_Ionization_Energy_ev 12.004

PM7_Energy_Gap_ev 4.982

PM7_Global_Hardness_ev 2.491

PM7_Global_Softness_ev 0.40144520272982737

PM7_Chemical_Potential_ev -9.513

PM7_Electronigativity_ev 9.513

PM7_Back_Donation_Energy_ev -0.62275

PM7_Electrophilicity_ev 18.164827177840223

OPENEYE_Name (~{E})-aminomethylene-[(1~{S})-4-(aminomethyleneammonio)-1-[2-(3,4-dimethoxyphenyl)ethyl]butyl]ammonium

SMILES c1cc(c(cc1CCC(CCC[NH+]=CN)[NH+]=CN)OC)OC

Canonical_SMILES N/C=[NH]/[C@@H](CCc1ccc(c(c1)OC)OC)CCC/[NH]=CN

InChI 1/C16H26N4O2/c1-21-15-8-6-13(10-16(15)22-2)5-7-14(20-12-18)4-3-9-19-11-17/h6,8,10-12,14H,3-5,7,9H2,1-2H3,(H2,17,19)(H2,18,20)/p+2/fC16H28N4O2/h19-20H,17-18H2/q+2

InChI_3D 1S/C16H28N4O2/c1-21-15-8-6-13(10-16(15)22-2)5-7-14(20-12-18)4-3-9-19-11-17/h6,8,10-12,14,19-20H,3-5,7,9,17-18H2,1-2H3/b19-11-,20-12+/t14-/m1/s1

AuxInfo 1/1/N:9,10,13,14,11,1,12,2,15,3,7,8,4,16,5,6,17,18,19,20,21,22/F:m/rA:50cCCCCCCCCCCCCCCCCNNN+N+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;;s4;s11;;s13;s13;s12s14;s7;s8;w7s15;w8s16;s5s9;s6s10;s1;s2;s3;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s18;s18;s19;s20;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;6.9231,-4.0113,0;1.9621,-1.8701,0;-2.3886,3.3732,0;.866,3.5104,0;1.7328,-.0038,0;2.5981,-.505,0;5.194,-2.0088,0;4.3287,-1.5075,0;6.0593,-2.51,0;3.4634,-1.0063,0;7.7884,-4.5125,0;1.4609,-2.7354,0;6.9246,-3.0113,0;2.9621,-1.8716,0;-2.3856,2.3732,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;6.4898,-4.2607,0;1.7128,-1.4367,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;1.4822,-.4364,0;1.9834,.4289,0;2.3475,-.9377,0;2.8487,-.0724,0;4.9434,-2.4414,0;5.4446,-1.5761,0;4.5793,-1.0749,0;4.0781,-1.9402,0;5.8087,-2.9427,0;6.3099,-2.0774,0;3.714,-.5736,0;7.7877,-5.0125,0;8.2218,-4.2632,0;.9609,-2.7347,0;1.7103,-3.1688,0;7.358,-2.7619,0;3.2115,-2.3049,0;

Duplicates ChEBI8914_s0_p0_t1;ChEBI8914_s0_p7_t0;ChEBI8914_s0_p7_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8914_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8914_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8914_s0_p0_t1.sdf

Formula	C₁₆H₂₈N₄O₂
MW	308.42
InChIKey	JVNVHIPXYJPRRV-OYLWLQFANA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	50
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	50
Rotat_Bonds	10
Unbranched_Chain	6
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.52
logP	3.5882
PSA	118.2
MR	92.7512
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	290.50786
PM7_Total_Energy_ev	-3663.20687
PM7_Electronic_Energy_ev	-27228.49277
PM7_Dipole_Debye	38.1966
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.004
PM7_LUMO_Energy_ev	-7.022
PM7_COSMO_Area_square_ang	378.28
PM7_COSMO_Volue_cubic_ang	408.64
PM7_Electron_Affinity_ev	7.022
PM7_Ionization_Energy_ev	12.004
PM7_Energy_Gap_ev	4.982
PM7_Global_Hardness_ev	2.491
PM7_Global_Softness_ev	0.40144520272982737
PM7_Chemical_Potential_ev	-9.513
PM7_Electronigativity_ev	9.513
PM7_Back_Donation_Energy_ev	-0.62275
PM7_Electrophilicity_ev	18.164827177840223
OPENEYE_Name	(~{E})-aminomethylene-[(1~{S})-4-(aminomethyleneammonio)-1-[2-(3,4-dimethoxyphenyl)ethyl]butyl]ammonium
SMILES	c1cc(c(cc1CCC(CCC[NH+]=CN)[NH+]=CN)OC)OC
Canonical_SMILES	N/C=[NH]/[C@@H](CCc1ccc(c(c1)OC)OC)CCC/[NH]=CN
InChI	1/C16H26N4O2/c1-21-15-8-6-13(10-16(15)22-2)5-7-14(20-12-18)4-3-9-19-11-17/h6,8,10-12,14H,3-5,7,9H2,1-2H3,(H2,17,19)(H2,18,20)/p+2/fC16H28N4O2/h19-20H,17-18H2/q+2
InChI_3D	1S/C16H28N4O2/c1-21-15-8-6-13(10-16(15)22-2)5-7-14(20-12-18)4-3-9-19-11-17/h6,8,10-12,14,19-20H,3-5,7,9,17-18H2,1-2H3/b19-11-,20-12+/t14-/m1/s1
AuxInfo	1/1/N:9,10,13,14,11,1,12,2,15,3,7,8,4,16,5,6,17,18,19,20,21,22/F:m/rA:50cCCCCCCCCCCCCCCCCNNN+N+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;;s4;s11;;s13;s13;s12s14;s7;s8;w7s15;w8s16;s5s9;s6s10;s1;s2;s3;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s18;s18;s19;s20;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;6.9231,-4.0113,0;1.9621,-1.8701,0;-2.3886,3.3732,0;.866,3.5104,0;1.7328,-.0038,0;2.5981,-.505,0;5.194,-2.0088,0;4.3287,-1.5075,0;6.0593,-2.51,0;3.4634,-1.0063,0;7.7884,-4.5125,0;1.4609,-2.7354,0;6.9246,-3.0113,0;2.9621,-1.8716,0;-2.3856,2.3732,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;6.4898,-4.2607,0;1.7128,-1.4367,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;1.4822,-.4364,0;1.9834,.4289,0;2.3475,-.9377,0;2.8487,-.0724,0;4.9434,-2.4414,0;5.4446,-1.5761,0;4.5793,-1.0749,0;4.0781,-1.9402,0;5.8087,-2.9427,0;6.3099,-2.0774,0;3.714,-.5736,0;7.7877,-5.0125,0;8.2218,-4.2632,0;.9609,-2.7347,0;1.7103,-3.1688,0;7.358,-2.7619,0;3.2115,-2.3049,0;
Duplicates	ChEBI8914_s0_p0_t1;ChEBI8914_s0_p7_t0;ChEBI8914_s0_p7_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8914_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8914_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8914_s0_p0_t1.sdf