CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08958_s0_p7 (8583)

Formula C₂₁H₄₆N₃

MW 340.61

InChIKey DTOUUUZOYKYHEP-ZBIZPWIPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 70

Number_Heavy_Atoms 24

Number_Rings 1

Number_Bonds 70

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.11

logP 3.8707

PSA 34.12

MR 118.572

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 77.19837

PM7_Total_Energy_ev -3753.96915

PM7_Electronic_Energy_ev -37568.1288

PM7_Dipole_Debye 16.53746

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.846

PM7_LUMO_Energy_ev -3.476

PM7_COSMO_Area_square_ang 412.84

PM7_COSMO_Volue_cubic_ang 522.21

PM7_Electron_Affinity_ev 3.476

PM7_Ionization_Energy_ev 11.846

PM7_Energy_Gap_ev 8.37

PM7_Global_Hardness_ev 4.185

PM7_Global_Softness_ev 0.23894862604540024

PM7_Chemical_Potential_ev -7.661

PM7_Electronigativity_ev 7.661

PM7_Back_Donation_Energy_ev -1.04625

PM7_Electrophilicity_ev 7.012057467144564

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

SMILES C1C(CN(CN1CC(CC)CCCC)CC(CC)CCCC)(C)[NH3+]

Canonical_SMILES CCCC[C@H](CN1CN(C[C@H](CCCC)CC)C[C@](C1)(C)[NH3+])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/p+1/fC21H46N3/h22H/q+1

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/p+1/t19-,20+,21-

AuxInfo 1/1/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)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCNNN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;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;-1.8101,-.1902,0;-1.6373,.7948,0;-2.2162,.3887,0;

Duplicates DB08958_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08958_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08958_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08958_s0_p7.sdf

Formula	C₂₁H₄₆N₃
MW	340.61
InChIKey	DTOUUUZOYKYHEP-ZBIZPWIPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	70
Number_Heavy_Atoms	24
Number_Rings	1
Number_Bonds	70
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.11
logP	3.8707
PSA	34.12
MR	118.572
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	77.19837
PM7_Total_Energy_ev	-3753.96915
PM7_Electronic_Energy_ev	-37568.1288
PM7_Dipole_Debye	16.53746
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.846
PM7_LUMO_Energy_ev	-3.476
PM7_COSMO_Area_square_ang	412.84
PM7_COSMO_Volue_cubic_ang	522.21
PM7_Electron_Affinity_ev	3.476
PM7_Ionization_Energy_ev	11.846
PM7_Energy_Gap_ev	8.37
PM7_Global_Hardness_ev	4.185
PM7_Global_Softness_ev	0.23894862604540024
PM7_Chemical_Potential_ev	-7.661
PM7_Electronigativity_ev	7.661
PM7_Back_Donation_Energy_ev	-1.04625
PM7_Electrophilicity_ev	7.012057467144564
OPENEYE_Name	[(1~{S},3~{S})-1-[(2~{R})-2-ethylhexyl]-3-[(2~{S})-2-ethylhexyl]-5-methyl-hexahydropyrimidin-5-yl]ammonium
SMILES	C1C(CN(CN1CC(CC)CCCC)CC(CC)CCCC)(C)[NH3+]
Canonical_SMILES	CCCC[C@H](CN1CN(C[C@H](CCCC)CC)C[C@](C1)(C)[NH3+])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/p+1/fC21H46N3/h22H/q+1
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/p+1/t19-,20+,21-
AuxInfo	1/1/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)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCNNN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;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;-1.8101,-.1902,0;-1.6373,.7948,0;-2.2162,.3887,0;
Duplicates	DB08958_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08958_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08958_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08958_s0_p7.sdf