CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13681_p0 (11461)

Formula C₁₈H₂₈N₄O

MW 316.45

InChIKey VYWQZAARVNRSTR-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 52

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.71

logP 4.1237

PSA 54.19

MR 95.1987

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 27.75201

PM7_Total_Energy_ev -3627.28101

PM7_Electronic_Energy_ev -28350.7926

PM7_Dipole_Debye 2.92309

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.939

PM7_LUMO_Energy_ev -0.529

PM7_COSMO_Area_square_ang 389.08

PM7_COSMO_Volue_cubic_ang 422.68

PM7_Electron_Affinity_ev 0.529

PM7_Ionization_Energy_ev 8.939

PM7_Energy_Gap_ev 8.41

PM7_Global_Hardness_ev 4.205

PM7_Global_Softness_ev 0.23781212841854935

PM7_Chemical_Potential_ev -4.734

PM7_Electronigativity_ev 4.734

PM7_Back_Donation_Energy_ev -1.05125

PM7_Electrophilicity_ev 2.664774791914388

OPENEYE_Name ~{N}',~{N}'-dibutyl-~{N}-(3-phenyl-1,2,4-oxadiazol-5-yl)ethane-1,2-diamine

SMILES c1ccc(cc1)c2nc(on2)NCCN(CCCC)CCCC

Canonical_SMILES CCCCN(CCCC)CCNc1onc(n1)c1ccccc1

InChI 1/C18H28N4O/c1-3-5-13-22(14-6-4-2)15-12-19-18-20-17(21-23-18)16-10-8-7-9-11-16/h7-11H,3-6,12-15H2,1-2H3,(H,19,20,21)/f/h19H

InChI_3D 1S/C18H28N4O/c1-3-5-13-22(14-6-4-2)15-12-19-18-20-17(21-23-18)16-10-8-7-9-11-16/h7-11H,3-6,12-15H2,1-2H3,(H,19,20,21)

AuxInfo 1/1/N:9,10,11,12,13,14,1,2,3,4,5,17,15,16,18,6,7,8,21,19,20,22,23/E:(1,2)(3,4)(5,6)(8,9)(10,11)(13,14)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;;;s9;s10;s11;s12;s13;s14;;s17;s7d8;d7;s8s17;s15s16s18;s8s20;s1;s2;s3;s4;s5;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s21;/rC:1.7665,-2.4376,0;.7722,-2.5438,0;2.177,-1.5257,0;.1823,-1.7299,0;1.5872,-.7118,0;.5868,-.8097,0;;-1.308,.9518,0;-3.6545,-4.6601,0;-8.2925,.4866,0;-3.8628,-3.6821,0;-7.3413,.178,0;-4.0712,-2.704,0;-6.3902,-.1306,0;-4.2795,-1.7259,0;-5.439,-.4393,0;-3.0021,.591,0;-3.7449,-.0784,0;-1.0015,0,0;.3118,.9518,0;-2.2592,1.2604,0;-4.4878,-.7479,0;-.5007,1.5426,0;2.0599,-2.8425,0;.5689,-3.0006,0;2.6744,-1.4748,0;-.3149,-1.783,0;1.7924,-.2558,0;-4.1436,-4.7643,0;-3.1655,-4.556,0;-3.5504,-5.1492,0;-8.4468,.011,0;-8.1382,.9622,0;-8.7681,.6409,0;-4.3519,-3.7862,0;-3.3738,-3.5779,0;-7.187,.6536,0;-7.4957,-.2976,0;-4.5602,-2.8082,0;-3.5821,-2.5998,0;-6.2358,.345,0;-6.5445,-.6062,0;-4.7685,-1.8301,0;-3.7904,-1.6218,0;-5.2847,.0363,0;-5.5933,-.9148,0;-3.3368,.9624,0;-2.6673,.2196,0;-3.4102,-.4499,0;-4.0796,.293,0;-2.3633,1.7495,0;

Duplicates DB13681_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13681_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13681_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13681_p0.sdf

Formula	C₁₈H₂₈N₄O
MW	316.45
InChIKey	VYWQZAARVNRSTR-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	52
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.71
logP	4.1237
PSA	54.19
MR	95.1987
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	27.75201
PM7_Total_Energy_ev	-3627.28101
PM7_Electronic_Energy_ev	-28350.7926
PM7_Dipole_Debye	2.92309
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.939
PM7_LUMO_Energy_ev	-0.529
PM7_COSMO_Area_square_ang	389.08
PM7_COSMO_Volue_cubic_ang	422.68
PM7_Electron_Affinity_ev	0.529
PM7_Ionization_Energy_ev	8.939
PM7_Energy_Gap_ev	8.41
PM7_Global_Hardness_ev	4.205
PM7_Global_Softness_ev	0.23781212841854935
PM7_Chemical_Potential_ev	-4.734
PM7_Electronigativity_ev	4.734
PM7_Back_Donation_Energy_ev	-1.05125
PM7_Electrophilicity_ev	2.664774791914388
OPENEYE_Name	~{N}',~{N}'-dibutyl-~{N}-(3-phenyl-1,2,4-oxadiazol-5-yl)ethane-1,2-diamine
SMILES	c1ccc(cc1)c2nc(on2)NCCN(CCCC)CCCC
Canonical_SMILES	CCCCN(CCCC)CCNc1onc(n1)c1ccccc1
InChI	1/C18H28N4O/c1-3-5-13-22(14-6-4-2)15-12-19-18-20-17(21-23-18)16-10-8-7-9-11-16/h7-11H,3-6,12-15H2,1-2H3,(H,19,20,21)/f/h19H
InChI_3D	1S/C18H28N4O/c1-3-5-13-22(14-6-4-2)15-12-19-18-20-17(21-23-18)16-10-8-7-9-11-16/h7-11H,3-6,12-15H2,1-2H3,(H,19,20,21)
AuxInfo	1/1/N:9,10,11,12,13,14,1,2,3,4,5,17,15,16,18,6,7,8,21,19,20,22,23/E:(1,2)(3,4)(5,6)(8,9)(10,11)(13,14)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;;;s9;s10;s11;s12;s13;s14;;s17;s7d8;d7;s8s17;s15s16s18;s8s20;s1;s2;s3;s4;s5;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s21;/rC:1.7665,-2.4376,0;.7722,-2.5438,0;2.177,-1.5257,0;.1823,-1.7299,0;1.5872,-.7118,0;.5868,-.8097,0;;-1.308,.9518,0;-3.6545,-4.6601,0;-8.2925,.4866,0;-3.8628,-3.6821,0;-7.3413,.178,0;-4.0712,-2.704,0;-6.3902,-.1306,0;-4.2795,-1.7259,0;-5.439,-.4393,0;-3.0021,.591,0;-3.7449,-.0784,0;-1.0015,0,0;.3118,.9518,0;-2.2592,1.2604,0;-4.4878,-.7479,0;-.5007,1.5426,0;2.0599,-2.8425,0;.5689,-3.0006,0;2.6744,-1.4748,0;-.3149,-1.783,0;1.7924,-.2558,0;-4.1436,-4.7643,0;-3.1655,-4.556,0;-3.5504,-5.1492,0;-8.4468,.011,0;-8.1382,.9622,0;-8.7681,.6409,0;-4.3519,-3.7862,0;-3.3738,-3.5779,0;-7.187,.6536,0;-7.4957,-.2976,0;-4.5602,-2.8082,0;-3.5821,-2.5998,0;-6.2358,.345,0;-6.5445,-.6062,0;-4.7685,-1.8301,0;-3.7904,-1.6218,0;-5.2847,.0363,0;-5.5933,-.9148,0;-3.3368,.9624,0;-2.6673,.2196,0;-3.4102,-.4499,0;-4.0796,.293,0;-2.3633,1.7495,0;
Duplicates	DB13681_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13681_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13681_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13681_p0.sdf