CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194549_p0 (107720)

Formula C₂₁H₄₁N₅

MW 363.59

InChIKey CKRZZHPNUCLRBE-PDJAEHLQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 26

Number_Rings 1

Number_Bonds 67

Rotat_Bonds 16

Unbranched_Chain 13

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.69

logP 5.2373

PSA 53.08

MR 115.803

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -25.43529

PM7_Total_Energy_ev -4065.21921

PM7_Electronic_Energy_ev -33460.91754

PM7_Dipole_Debye 1.30109

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.587

PM7_LUMO_Energy_ev 0.466

PM7_COSMO_Area_square_ang 487.18

PM7_COSMO_Volue_cubic_ang 521.77

PM7_Electron_Affinity_ev -0.466

PM7_Ionization_Energy_ev 8.587

PM7_Energy_Gap_ev 9.053

PM7_Global_Hardness_ev 4.5265

PM7_Global_Softness_ev 0.22092124157737766

PM7_Chemical_Potential_ev -4.0605

PM7_Electronigativity_ev 4.0605

PM7_Back_Donation_Energy_ev -1.131625

PM7_Electrophilicity_ev 1.8212371865679886

OPENEYE_Name ~{N}2-[2-(dimethylamino)ethyl]-~{N}4-dodecyl-6-methyl-pyrimidine-2,4-diamine

SMILES c1c(nc(nc1NCCCCCCCCCCCC)NCCN(C)C)C

Canonical_SMILES CCCCCCCCCCCCNc1cc(C)nc(n1)NCCN(C)C

InChI 1/C21H41N5/c1-5-6-7-8-9-10-11-12-13-14-15-22-20-18-19(2)24-21(25-20)23-16-17-26(3)4/h18H,5-17H2,1-4H3,(H2,22,23,24,25)/f/h22-23H

InChI_3D 1S/C21H41N5/c1-5-6-7-8-9-10-11-12-13-14-15-22-20-18-19(2)24-21(25-20)23-16-17-26(3)4/h18H,5-17H2,1-4H3,(H2,22,23,24,25)

AuxInfo 1/1/N:6,5,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,1,2,3,4,24,25,22,23,26/E:(3,4)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;;;s6;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;;s20;s2d4;d3s4;s3s19;s4s20;s7s8s21;s1;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s24;s25;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-.8675,1.5026,0;11.2597,-7.4976,0;5.1931,-1.0049,0;6.0635,.4926,0;10.3937,-6.9976,0;9.5277,-6.4976,0;8.6616,-5.9976,0;7.7956,-5.4976,0;6.9296,-4.9976,0;6.0636,-4.4976,0;5.1975,-3.9976,0;4.3315,-3.4976,0;3.4655,-2.9976,0;2.5994,-2.4976,0;1.7334,-1.9976,0;3.4668,1.0001,0;4.3314,.4976,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;2.6023,1.5026,0;5.196,-.0049,0;-.4327,-.2506,0;-1.1162,1.0689,0;-.6187,1.9363,0;-1.3012,1.7513,0;11.5097,-7.0646,0;11.0097,-7.9306,0;11.6927,-7.7476,0;4.6931,-1.0035,0;5.6931,-1.0063,0;5.1917,-1.5049,0;6.3122,.0589,0;5.8147,.9263,0;6.4972,.7413,0;10.1437,-7.4306,0;10.6437,-6.5646,0;9.2777,-6.9306,0;9.7777,-6.0646,0;8.4116,-6.4306,0;8.9116,-5.5646,0;7.5456,-5.9306,0;8.0456,-5.0646,0;6.6796,-5.4306,0;7.1796,-4.5646,0;5.8136,-4.9306,0;6.3136,-4.0646,0;4.9475,-4.4306,0;5.4475,-3.5646,0;4.0815,-3.9306,0;4.5815,-3.0646,0;3.2155,-3.4306,0;3.7155,-2.5646,0;2.3494,-2.9306,0;2.8494,-2.0646,0;1.4834,-2.4306,0;1.9834,-1.5646,0;3.7181,1.4324,0;3.2156,.5678,0;4.0802,.0653,0;4.5827,.9299,0;.4344,-1.7476,0;2.6037,2.0026,0;

Duplicates ChEBI194549_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194549_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194549_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194549_p0.sdf

Formula	C₂₁H₄₁N₅
MW	363.59
InChIKey	CKRZZHPNUCLRBE-PDJAEHLQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	26
Number_Rings	1
Number_Bonds	67
Rotat_Bonds	16
Unbranched_Chain	13
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.69
logP	5.2373
PSA	53.08
MR	115.803
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-25.43529
PM7_Total_Energy_ev	-4065.21921
PM7_Electronic_Energy_ev	-33460.91754
PM7_Dipole_Debye	1.30109
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.587
PM7_LUMO_Energy_ev	0.466
PM7_COSMO_Area_square_ang	487.18
PM7_COSMO_Volue_cubic_ang	521.77
PM7_Electron_Affinity_ev	-0.466
PM7_Ionization_Energy_ev	8.587
PM7_Energy_Gap_ev	9.053
PM7_Global_Hardness_ev	4.5265
PM7_Global_Softness_ev	0.22092124157737766
PM7_Chemical_Potential_ev	-4.0605
PM7_Electronigativity_ev	4.0605
PM7_Back_Donation_Energy_ev	-1.131625
PM7_Electrophilicity_ev	1.8212371865679886
OPENEYE_Name	~{N}2-[2-(dimethylamino)ethyl]-~{N}4-dodecyl-6-methyl-pyrimidine-2,4-diamine
SMILES	c1c(nc(nc1NCCCCCCCCCCCC)NCCN(C)C)C
Canonical_SMILES	CCCCCCCCCCCCNc1cc(C)nc(n1)NCCN(C)C
InChI	1/C21H41N5/c1-5-6-7-8-9-10-11-12-13-14-15-22-20-18-19(2)24-21(25-20)23-16-17-26(3)4/h18H,5-17H2,1-4H3,(H2,22,23,24,25)/f/h22-23H
InChI_3D	1S/C21H41N5/c1-5-6-7-8-9-10-11-12-13-14-15-22-20-18-19(2)24-21(25-20)23-16-17-26(3)4/h18H,5-17H2,1-4H3,(H2,22,23,24,25)
AuxInfo	1/1/N:6,5,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,1,2,3,4,24,25,22,23,26/E:(3,4)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;;;s6;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;;s20;s2d4;d3s4;s3s19;s4s20;s7s8s21;s1;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s24;s25;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-.8675,1.5026,0;11.2597,-7.4976,0;5.1931,-1.0049,0;6.0635,.4926,0;10.3937,-6.9976,0;9.5277,-6.4976,0;8.6616,-5.9976,0;7.7956,-5.4976,0;6.9296,-4.9976,0;6.0636,-4.4976,0;5.1975,-3.9976,0;4.3315,-3.4976,0;3.4655,-2.9976,0;2.5994,-2.4976,0;1.7334,-1.9976,0;3.4668,1.0001,0;4.3314,.4976,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;2.6023,1.5026,0;5.196,-.0049,0;-.4327,-.2506,0;-1.1162,1.0689,0;-.6187,1.9363,0;-1.3012,1.7513,0;11.5097,-7.0646,0;11.0097,-7.9306,0;11.6927,-7.7476,0;4.6931,-1.0035,0;5.6931,-1.0063,0;5.1917,-1.5049,0;6.3122,.0589,0;5.8147,.9263,0;6.4972,.7413,0;10.1437,-7.4306,0;10.6437,-6.5646,0;9.2777,-6.9306,0;9.7777,-6.0646,0;8.4116,-6.4306,0;8.9116,-5.5646,0;7.5456,-5.9306,0;8.0456,-5.0646,0;6.6796,-5.4306,0;7.1796,-4.5646,0;5.8136,-4.9306,0;6.3136,-4.0646,0;4.9475,-4.4306,0;5.4475,-3.5646,0;4.0815,-3.9306,0;4.5815,-3.0646,0;3.2155,-3.4306,0;3.7155,-2.5646,0;2.3494,-2.9306,0;2.8494,-2.0646,0;1.4834,-2.4306,0;1.9834,-1.5646,0;3.7181,1.4324,0;3.2156,.5678,0;4.0802,.0653,0;4.5827,.9299,0;.4344,-1.7476,0;2.6037,2.0026,0;
Duplicates	ChEBI194549_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194549_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194549_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194549_p0.sdf