CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8914_s0_p0_t0 (4005)

Formula C₁₆H₂₆N₄O₂

MW 306.41

InChIKey JVNVHIPXYJPRRV-IYIXNDBCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 48

Rotat_Bonds 12

Unbranched_Chain 6

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.88

logP 3.1598

PSA 90.22

MR 90.8258

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.18234

PM7_Total_Energy_ev -3650.20458

PM7_Electronic_Energy_ev -26627.53507

PM7_Dipole_Debye 4.04162

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.503

PM7_LUMO_Energy_ev 0.048

PM7_COSMO_Area_square_ang 374.91

PM7_COSMO_Volue_cubic_ang 402.29

PM7_Electron_Affinity_ev -0.048

PM7_Ionization_Energy_ev 8.503

PM7_Energy_Gap_ev 8.551

PM7_Global_Hardness_ev 4.2755

PM7_Global_Softness_ev 0.2338907730090048

PM7_Chemical_Potential_ev -4.2275

PM7_Electronigativity_ev 4.2275

PM7_Back_Donation_Energy_ev -1.068875

PM7_Electrophilicity_ev 2.0900194421705063

OPENEYE_Name ~{N}-[(1~{S})-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-methanimidamido-butyl]formamidine

SMILES c1cc(c(cc1CCC(CCCNC=N)NC=N)OC)OC

Canonical_SMILES N=CN[C@@H](CCc1ccc(c(c1)OC)OC)CCCNC=N

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)/f/h17-20H

InChI_3D 1S/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)/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:48cCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;;s4;s11;;s13;s13;s12s14;w7;w8;s7s15;s8s16;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;s18;s19;s20;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;7.7913,-2.5125,0;3.4659,.7258,0;-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;8.6566,-3.0138,0;3.9672,1.5911,0;6.9246,-3.0113,0;3.9647,-.141,0;-2.3856,2.3732,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;7.7921,-2.0125,0;2.9659,.7265,0;-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;1.9834,.4289,0;1.4822,-.4364,0;2.8487,-.0724,0;2.3475,-.9377,0;5.4446,-1.5761,0;4.9434,-2.4414,0;4.0781,-1.9402,0;4.5793,-1.0749,0;6.3099,-2.0774,0;5.8087,-2.9427,0;3.2128,-1.4389,0;9.09,-2.7644,0;3.7178,2.0245,0;6.9239,-3.5113,0;4.4647,-.1417,0;

Duplicates ChEBI8914_s0_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8914_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8914_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8914_s0_p0_t0.sdf

Formula	C₁₆H₂₆N₄O₂
MW	306.41
InChIKey	JVNVHIPXYJPRRV-IYIXNDBCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	48
Rotat_Bonds	12
Unbranched_Chain	6
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.88
logP	3.1598
PSA	90.22
MR	90.8258
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.18234
PM7_Total_Energy_ev	-3650.20458
PM7_Electronic_Energy_ev	-26627.53507
PM7_Dipole_Debye	4.04162
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.503
PM7_LUMO_Energy_ev	0.048
PM7_COSMO_Area_square_ang	374.91
PM7_COSMO_Volue_cubic_ang	402.29
PM7_Electron_Affinity_ev	-0.048
PM7_Ionization_Energy_ev	8.503
PM7_Energy_Gap_ev	8.551
PM7_Global_Hardness_ev	4.2755
PM7_Global_Softness_ev	0.2338907730090048
PM7_Chemical_Potential_ev	-4.2275
PM7_Electronigativity_ev	4.2275
PM7_Back_Donation_Energy_ev	-1.068875
PM7_Electrophilicity_ev	2.0900194421705063
OPENEYE_Name	~{N}-[(1~{S})-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-methanimidamido-butyl]formamidine
SMILES	c1cc(c(cc1CCC(CCCNC=N)NC=N)OC)OC
Canonical_SMILES	N=CN[C@@H](CCc1ccc(c(c1)OC)OC)CCCNC=N
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)/f/h17-20H
InChI_3D	1S/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)/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:48cCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;;s4;s11;;s13;s13;s12s14;w7;w8;s7s15;s8s16;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;s18;s19;s20;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;7.7913,-2.5125,0;3.4659,.7258,0;-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;8.6566,-3.0138,0;3.9672,1.5911,0;6.9246,-3.0113,0;3.9647,-.141,0;-2.3856,2.3732,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;7.7921,-2.0125,0;2.9659,.7265,0;-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;1.9834,.4289,0;1.4822,-.4364,0;2.8487,-.0724,0;2.3475,-.9377,0;5.4446,-1.5761,0;4.9434,-2.4414,0;4.0781,-1.9402,0;4.5793,-1.0749,0;6.3099,-2.0774,0;5.8087,-2.9427,0;3.2128,-1.4389,0;9.09,-2.7644,0;3.7178,2.0245,0;6.9239,-3.5113,0;4.4647,-.1417,0;
Duplicates	ChEBI8914_s0_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8914_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8914_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8914_s0_p0_t0.sdf