CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03874_p0 (4166)

Formula C₂₉H₅₁N

MW 413.73

InChIKey OBYAAZRQFIVRJS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 30

Number_Rings 0

Number_Bonds 80

Rotat_Bonds 16

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 5.82

logP 9.2004

PSA 3.24

MR 142.043

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -37.01431

PM7_Total_Energy_ev -4436.89388

PM7_Electronic_Energy_ev -48340.17623

PM7_Dipole_Debye 1.9881

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.494

PM7_LUMO_Energy_ev 1.311

PM7_COSMO_Area_square_ang 454.26

PM7_COSMO_Volue_cubic_ang 657.46

PM7_Electron_Affinity_ev -1.311

PM7_Ionization_Energy_ev 8.494

PM7_Energy_Gap_ev 9.805

PM7_Global_Hardness_ev 4.9025

PM7_Global_Softness_ev 0.2039775624681285

PM7_Chemical_Potential_ev -3.5915

PM7_Electronigativity_ev 3.5915

PM7_Back_Donation_Energy_ev -1.225625

PM7_Electrophilicity_ev 1.3155402600713921

OPENEYE_Name (4~{E},8~{E},12~{E},16~{E})-~{N},~{N},4,8,13,17,21-heptamethyldocosa-4,8,12,16,20-pentaen-1-amine

SMILES C(=C(C)C)CCC(=CCCC(=CCCC=C(C)CCC=C(C)CCCN(C)C)C)C

Canonical_SMILES CN(CCC/C(=C/CC/C(=C/CC/C=C(/CC/C=C(/CCC=C(C)C)C)C)/C)/C)C

InChI 1/C29H51N/c1-25(2)15-11-18-28(5)21-12-19-26(3)16-9-10-17-27(4)20-13-22-29(6)23-14-24-30(7)8/h15-17,21-22H,9-14,18-20,23-24H2,1-8H3

InChI_3D 1S/C29H51N/c1-25(2)15-11-18-28(5)21-12-19-26(3)16-9-10-17-27(4)20-13-22-29(6)23-14-24-30(7)8/h15-17,21-22H,9-14,18-20,23-24H2,1-8H3/b26-16+,27-17+,28-21+,29-22+

AuxInfo 1/0/N:11,12,13,14,15,16,17,18,19,20,21,22,23,28,1,2,3,26,24,25,4,5,27,29,6,7,8,9,10,30/E:(1,2)(7,8)/rA:81nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;w2;w3;w4;w5;s6;s6;s7;s8;s9;s10;;;s2;s3s19;s1;s4;s5;s7s22;s8s23;s9s21;s10;s27;s28;s17s18s29;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;/rC:;-3.5,6.0622,0;-5,8.6603,0;-1,3.4641,0;-7.5,11.2583,0;-.5,-.866,0;-2.5,6.0622,0;-6,8.6603,0;-1.5,2.5981,0;-7,12.1244,0;0,-1.7321,0;-1.5,-.866,0;-2,6.9282,0;-6.5,7.7942,0;-2.5,2.5981,0;-7.5,12.9904,0;-2.5,12.9904,0;-2.5,11.2583,0;-4,6.9282,0;-4.5,7.7942,0;-.5,.866,0;-1.5,4.3301,0;-7,10.3923,0;-2,5.1962,0;-6.5,9.5263,0;-1,1.7321,0;-6,12.1244,0;-5,12.1244,0;-4,12.1244,0;-3,12.1244,0;.5,0,0;-3.75,5.6292,0;-4.75,9.0933,0;-.5,3.4641,0;-8,11.2583,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-2.433,7.1782,0;-1.567,6.6782,0;-1.75,7.3612,0;-6.067,7.5442,0;-6.933,8.0442,0;-6.75,7.3612,0;-2.5,3.0981,0;-2.5,2.0981,0;-3,2.5981,0;-7.933,12.7404,0;-7.067,13.2404,0;-7.75,13.4234,0;-2.933,13.2404,0;-2.067,12.7404,0;-2.25,13.4234,0;-2.067,11.5083,0;-2.933,11.0083,0;-2.25,10.8253,0;-3.567,7.1782,0;-4.433,6.6782,0;-4.933,7.5442,0;-4.067,8.0442,0;-.067,1.116,0;-.933,.616,0;-1.933,4.0801,0;-1.067,4.5801,0;-6.567,10.6423,0;-7.433,10.1423,0;-1.567,5.4462,0;-2.433,4.9462,0;-6.933,9.2763,0;-6.067,9.7763,0;-1.433,1.4821,0;-.567,1.9821,0;-6,12.6244,0;-6,11.6244,0;-5,12.6244,0;-5,11.6244,0;-4,12.6244,0;-4,11.6244,0;

Duplicates DB03874_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03874_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03874_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03874_p0.sdf

Formula	C₂₉H₅₁N
MW	413.73
InChIKey	OBYAAZRQFIVRJS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	30
Number_Rings	0
Number_Bonds	80
Rotat_Bonds	16
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	5.82
logP	9.2004
PSA	3.24
MR	142.043
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-37.01431
PM7_Total_Energy_ev	-4436.89388
PM7_Electronic_Energy_ev	-48340.17623
PM7_Dipole_Debye	1.9881
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.494
PM7_LUMO_Energy_ev	1.311
PM7_COSMO_Area_square_ang	454.26
PM7_COSMO_Volue_cubic_ang	657.46
PM7_Electron_Affinity_ev	-1.311
PM7_Ionization_Energy_ev	8.494
PM7_Energy_Gap_ev	9.805
PM7_Global_Hardness_ev	4.9025
PM7_Global_Softness_ev	0.2039775624681285
PM7_Chemical_Potential_ev	-3.5915
PM7_Electronigativity_ev	3.5915
PM7_Back_Donation_Energy_ev	-1.225625
PM7_Electrophilicity_ev	1.3155402600713921
OPENEYE_Name	(4~{E},8~{E},12~{E},16~{E})-~{N},~{N},4,8,13,17,21-heptamethyldocosa-4,8,12,16,20-pentaen-1-amine
SMILES	C(=C(C)C)CCC(=CCCC(=CCCC=C(C)CCC=C(C)CCCN(C)C)C)C
Canonical_SMILES	CN(CCC/C(=C/CC/C(=C/CC/C=C(/CC/C=C(/CCC=C(C)C)C)C)/C)/C)C
InChI	1/C29H51N/c1-25(2)15-11-18-28(5)21-12-19-26(3)16-9-10-17-27(4)20-13-22-29(6)23-14-24-30(7)8/h15-17,21-22H,9-14,18-20,23-24H2,1-8H3
InChI_3D	1S/C29H51N/c1-25(2)15-11-18-28(5)21-12-19-26(3)16-9-10-17-27(4)20-13-22-29(6)23-14-24-30(7)8/h15-17,21-22H,9-14,18-20,23-24H2,1-8H3/b26-16+,27-17+,28-21+,29-22+
AuxInfo	1/0/N:11,12,13,14,15,16,17,18,19,20,21,22,23,28,1,2,3,26,24,25,4,5,27,29,6,7,8,9,10,30/E:(1,2)(7,8)/rA:81nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;w2;w3;w4;w5;s6;s6;s7;s8;s9;s10;;;s2;s3s19;s1;s4;s5;s7s22;s8s23;s9s21;s10;s27;s28;s17s18s29;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;/rC:;-3.5,6.0622,0;-5,8.6603,0;-1,3.4641,0;-7.5,11.2583,0;-.5,-.866,0;-2.5,6.0622,0;-6,8.6603,0;-1.5,2.5981,0;-7,12.1244,0;0,-1.7321,0;-1.5,-.866,0;-2,6.9282,0;-6.5,7.7942,0;-2.5,2.5981,0;-7.5,12.9904,0;-2.5,12.9904,0;-2.5,11.2583,0;-4,6.9282,0;-4.5,7.7942,0;-.5,.866,0;-1.5,4.3301,0;-7,10.3923,0;-2,5.1962,0;-6.5,9.5263,0;-1,1.7321,0;-6,12.1244,0;-5,12.1244,0;-4,12.1244,0;-3,12.1244,0;.5,0,0;-3.75,5.6292,0;-4.75,9.0933,0;-.5,3.4641,0;-8,11.2583,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-2.433,7.1782,0;-1.567,6.6782,0;-1.75,7.3612,0;-6.067,7.5442,0;-6.933,8.0442,0;-6.75,7.3612,0;-2.5,3.0981,0;-2.5,2.0981,0;-3,2.5981,0;-7.933,12.7404,0;-7.067,13.2404,0;-7.75,13.4234,0;-2.933,13.2404,0;-2.067,12.7404,0;-2.25,13.4234,0;-2.067,11.5083,0;-2.933,11.0083,0;-2.25,10.8253,0;-3.567,7.1782,0;-4.433,6.6782,0;-4.933,7.5442,0;-4.067,8.0442,0;-.067,1.116,0;-.933,.616,0;-1.933,4.0801,0;-1.067,4.5801,0;-6.567,10.6423,0;-7.433,10.1423,0;-1.567,5.4462,0;-2.433,4.9462,0;-6.933,9.2763,0;-6.067,9.7763,0;-1.433,1.4821,0;-.567,1.9821,0;-6,12.6244,0;-6,11.6244,0;-5,12.6244,0;-5,11.6244,0;-4,12.6244,0;-4,11.6244,0;
Duplicates	DB03874_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03874_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03874_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03874_p0.sdf