CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08958_s0_p0 (8582)

Formula C₂₁H₄₅N₃

MW 339.61

InChIKey DTOUUUZOYKYHEP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 24

Number_Rings 1

Number_Bonds 69

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.11

logP 5.2878

PSA 32.5

MR 117.314

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.11747

PM7_Total_Energy_ev -3746.86584

PM7_Electronic_Energy_ev -37145.27167

PM7_Dipole_Debye 2.0344

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.418

PM7_LUMO_Energy_ev 2.721

PM7_COSMO_Area_square_ang 410.41

PM7_COSMO_Volue_cubic_ang 519.12

PM7_Electron_Affinity_ev -2.721

PM7_Ionization_Energy_ev 8.418

PM7_Energy_Gap_ev 11.139

PM7_Global_Hardness_ev 5.5695

PM7_Global_Softness_ev 0.17954933117874136

PM7_Chemical_Potential_ev -2.8485

PM7_Electronigativity_ev 2.8485

PM7_Back_Donation_Energy_ev -1.392375

PM7_Electrophilicity_ev 0.7284273498518719

OPENEYE_Name (1~{S},3~{S})-1-[(2~{R})-2-ethylhexyl]-3-[(2~{S})-2-ethylhexyl]-5-methyl-hexahydropyrimidin-5-amine

SMILES C1C(CN(CN1CC(CC)CCCC)CC(CC)CCCC)(C)N

Canonical_SMILES CCCC[C@H](CN1CN(C[C@H](CCCC)CC)C[C@](C1)(C)N)CC

InChI 1/C21H45N3/c1-6-10-12-19(8-3)14-23-16-21(5,22)17-24(18-23)15-20(9-4)13-11-7-2/h19-20H,6-18,22H2,1-5H3

InChI_3D 1S/C21H45N3/c1-6-10-12-19(8-3)14-23-16-21(5,22)17-24(18-23)15-20(9-4)13-11-7-2/h19-20H,6-18,22H2,1-5H3/t19-,20+,21-

AuxInfo 1/0/N:6,7,8,9,5,10,11,12,13,14,15,16,17,18,19,1,2,3,20,21,4,24,22,23/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(19,20)(23,24)/rA:69cCCCCCCCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s4;;;;;s6;s7;s8;s9;s10;s11;s14;s15;;;s12s16s18;s13s17s19;s1s3s18;s2s3s19;s4;s1;s1;s2;s2;s3;s3;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s24;s24;/rC:0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;;-.3403,-.9403,0;.8674,7.5126,0;6.9268,-3.0072,0;2.8674,3.5126,0;2.4631,-2.7331,0;.8674,6.5126,0;6.0615,-2.506,0;1.8674,3.5126,0;2.9643,-1.8677,0;.8674,5.5126,0;5.1961,-2.0048,0;.8674,4.5126,0;4.3308,-1.5036,0;.8674,2.5126,0;2.6001,-.5012,0;.8674,3.5126,0;3.4655,-1.0024,0;.8674,1.5126,0;1.7348,0,0;-1.7237,.3023,0;-.4922,.9173,0;-.1728,1.4743,0;1.1884,-.8809,0;.5464,-.8809,0;1.9076,1.4743,0;2.227,.9173,0;.1299,-1.1105,0;-.5104,-1.4105,0;-.8104,-.7702,0;1.3674,7.5126,0;.3674,7.5126,0;.8674,8.0126,0;6.6762,-3.4399,0;7.1774,-2.5745,0;7.3595,-3.2578,0;2.8674,3.0126,0;2.8674,4.0126,0;3.3674,3.5126,0;2.0304,-2.4825,0;2.8957,-2.9837,0;2.2125,-3.1657,0;1.3674,6.5126,0;.3674,6.5126,0;5.8109,-2.9387,0;6.3121,-2.0733,0;1.8674,4.0126,0;1.8674,3.0126,0;2.5316,-1.6171,0;3.3969,-2.1183,0;.3674,5.5126,0;1.3674,5.5126,0;4.9455,-2.4375,0;5.4467,-1.5721,0;.3674,4.5126,0;1.3674,4.5126,0;4.0802,-1.9363,0;4.5814,-1.0709,0;1.3674,2.5126,0;.3674,2.5126,0;2.3495,-.9339,0;2.8507,-.0685,0;.3674,3.5126,0;3.7161,-.5697,0;-2.0447,-.081,0;-1.8951,.772,0;

Duplicates DB08958_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08958_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08958_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08958_s0_p0.sdf

Formula	C₂₁H₄₅N₃
MW	339.61
InChIKey	DTOUUUZOYKYHEP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	24
Number_Rings	1
Number_Bonds	69
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.11
logP	5.2878
PSA	32.5
MR	117.314
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.11747
PM7_Total_Energy_ev	-3746.86584
PM7_Electronic_Energy_ev	-37145.27167
PM7_Dipole_Debye	2.0344
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.418
PM7_LUMO_Energy_ev	2.721
PM7_COSMO_Area_square_ang	410.41
PM7_COSMO_Volue_cubic_ang	519.12
PM7_Electron_Affinity_ev	-2.721
PM7_Ionization_Energy_ev	8.418
PM7_Energy_Gap_ev	11.139
PM7_Global_Hardness_ev	5.5695
PM7_Global_Softness_ev	0.17954933117874136
PM7_Chemical_Potential_ev	-2.8485
PM7_Electronigativity_ev	2.8485
PM7_Back_Donation_Energy_ev	-1.392375
PM7_Electrophilicity_ev	0.7284273498518719
OPENEYE_Name	(1~{S},3~{S})-1-[(2~{R})-2-ethylhexyl]-3-[(2~{S})-2-ethylhexyl]-5-methyl-hexahydropyrimidin-5-amine
SMILES	C1C(CN(CN1CC(CC)CCCC)CC(CC)CCCC)(C)N
Canonical_SMILES	CCCC[C@H](CN1CN(C[C@H](CCCC)CC)C[C@](C1)(C)N)CC
InChI	1/C21H45N3/c1-6-10-12-19(8-3)14-23-16-21(5,22)17-24(18-23)15-20(9-4)13-11-7-2/h19-20H,6-18,22H2,1-5H3
InChI_3D	1S/C21H45N3/c1-6-10-12-19(8-3)14-23-16-21(5,22)17-24(18-23)15-20(9-4)13-11-7-2/h19-20H,6-18,22H2,1-5H3/t19-,20+,21-
AuxInfo	1/0/N:6,7,8,9,5,10,11,12,13,14,15,16,17,18,19,1,2,3,20,21,4,24,22,23/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(19,20)(23,24)/rA:69cCCCCCCCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s4;;;;;s6;s7;s8;s9;s10;s11;s14;s15;;;s12s16s18;s13s17s19;s1s3s18;s2s3s19;s4;s1;s1;s2;s2;s3;s3;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s24;s24;/rC:0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;;-.3403,-.9403,0;.8674,7.5126,0;6.9268,-3.0072,0;2.8674,3.5126,0;2.4631,-2.7331,0;.8674,6.5126,0;6.0615,-2.506,0;1.8674,3.5126,0;2.9643,-1.8677,0;.8674,5.5126,0;5.1961,-2.0048,0;.8674,4.5126,0;4.3308,-1.5036,0;.8674,2.5126,0;2.6001,-.5012,0;.8674,3.5126,0;3.4655,-1.0024,0;.8674,1.5126,0;1.7348,0,0;-1.7237,.3023,0;-.4922,.9173,0;-.1728,1.4743,0;1.1884,-.8809,0;.5464,-.8809,0;1.9076,1.4743,0;2.227,.9173,0;.1299,-1.1105,0;-.5104,-1.4105,0;-.8104,-.7702,0;1.3674,7.5126,0;.3674,7.5126,0;.8674,8.0126,0;6.6762,-3.4399,0;7.1774,-2.5745,0;7.3595,-3.2578,0;2.8674,3.0126,0;2.8674,4.0126,0;3.3674,3.5126,0;2.0304,-2.4825,0;2.8957,-2.9837,0;2.2125,-3.1657,0;1.3674,6.5126,0;.3674,6.5126,0;5.8109,-2.9387,0;6.3121,-2.0733,0;1.8674,4.0126,0;1.8674,3.0126,0;2.5316,-1.6171,0;3.3969,-2.1183,0;.3674,5.5126,0;1.3674,5.5126,0;4.9455,-2.4375,0;5.4467,-1.5721,0;.3674,4.5126,0;1.3674,4.5126,0;4.0802,-1.9363,0;4.5814,-1.0709,0;1.3674,2.5126,0;.3674,2.5126,0;2.3495,-.9339,0;2.8507,-.0685,0;.3674,3.5126,0;3.7161,-.5697,0;-2.0447,-.081,0;-1.8951,.772,0;
Duplicates	DB08958_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08958_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08958_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08958_s0_p0.sdf