CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03874_p7 (4167)

Formula C₂₉H₅₂N

MW 414.74

InChIKey OBYAAZRQFIVRJS-YSGXXBRSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 82

Number_Heavy_Atoms 30

Number_Rings 0

Number_Bonds 81

Rotat_Bonds 16

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 5.82

logP 7.7833

PSA 4.44

MR 143.301

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 98.73312

PM7_Total_Energy_ev -4444.3161

PM7_Electronic_Energy_ev -48928.5564

PM7_Dipole_Debye 12.92671

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.128

PM7_LUMO_Energy_ev -3.68

PM7_COSMO_Area_square_ang 458.55

PM7_COSMO_Volue_cubic_ang 661.92

PM7_Electron_Affinity_ev 3.68

PM7_Ionization_Energy_ev 11.128

PM7_Energy_Gap_ev 7.448

PM7_Global_Hardness_ev 3.724

PM7_Global_Softness_ev 0.26852846401718583

PM7_Chemical_Potential_ev -7.404

PM7_Electronigativity_ev 7.404

PM7_Back_Donation_Energy_ev -0.931

PM7_Electrophilicity_ev 7.360259935553168

OPENEYE_Name dimethyl-[(4~{E},8~{E},12~{E},16~{E})-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenyl]ammonium

SMILES C(=C(C)C)CCC(=CCCC(=CCCC=C(C)CCC=C(C)CCC[NH+](C)C)C)C

Canonical_SMILES C[NH+](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/p+1/fC29H52N/h30H/q+1

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/p+1/b26-16+,27-17+,28-21+,29-22+

AuxInfo 1/1/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)/F:m/E:m/rA:82nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;/rC:;-3.5,6.0622,0;-5,8.6603,0;-1,3.4641,0;-6,12.1244,0;-.5,-.866,0;-2.5,6.0622,0;-4.5,9.5263,0;-1.5,2.5981,0;-7,12.1244,0;0,-1.7321,0;-1.5,-.866,0;-2,6.9282,0;-3.5,9.5263,0;-2.5,2.5981,0;-7.5,12.9904,0;-9.866,9.1603,0;-8.134,8.1603,0;-4,6.9282,0;-4.5,7.7942,0;-.5,.866,0;-1.5,4.3301,0;-5.5,11.2583,0;-2,5.1962,0;-5,10.3923,0;-1,1.7321,0;-7.5,11.2583,0;-8,10.3923,0;-8.5,9.5263,0;-9,8.6603,0;.5,0,0;-3.75,5.6292,0;-5.5,8.6603,0;-.5,3.4641,0;-5.75,12.5574,0;-.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;-3.5,9.0263,0;-3.5,10.0263,0;-3,9.5263,0;-2.5,3.0981,0;-2.5,2.0981,0;-3,2.5981,0;-7.067,13.2404,0;-7.933,12.7404,0;-7.75,13.4234,0;-9.616,9.5933,0;-10.116,8.7272,0;-10.299,9.4103,0;-8.384,7.7272,0;-7.884,8.5933,0;-7.701,7.9103,0;-4.433,6.6782,0;-3.567,7.1782,0;-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;-5.933,11.0083,0;-5.067,11.5083,0;-1.567,5.4462,0;-2.433,4.9462,0;-4.567,10.6423,0;-5.433,10.1423,0;-1.433,1.4821,0;-.567,1.9821,0;-7.933,11.5083,0;-7.067,11.0083,0;-8.433,10.6423,0;-7.567,10.1423,0;-8.933,9.7763,0;-8.067,9.2763,0;-9.25,8.2272,0;

Duplicates DB03874_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03874_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03874_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03874_p7.sdf

Formula	C₂₉H₅₂N
MW	414.74
InChIKey	OBYAAZRQFIVRJS-YSGXXBRSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	82
Number_Heavy_Atoms	30
Number_Rings	0
Number_Bonds	81
Rotat_Bonds	16
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	5.82
logP	7.7833
PSA	4.44
MR	143.301
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	98.73312
PM7_Total_Energy_ev	-4444.3161
PM7_Electronic_Energy_ev	-48928.5564
PM7_Dipole_Debye	12.92671
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.128
PM7_LUMO_Energy_ev	-3.68
PM7_COSMO_Area_square_ang	458.55
PM7_COSMO_Volue_cubic_ang	661.92
PM7_Electron_Affinity_ev	3.68
PM7_Ionization_Energy_ev	11.128
PM7_Energy_Gap_ev	7.448
PM7_Global_Hardness_ev	3.724
PM7_Global_Softness_ev	0.26852846401718583
PM7_Chemical_Potential_ev	-7.404
PM7_Electronigativity_ev	7.404
PM7_Back_Donation_Energy_ev	-0.931
PM7_Electrophilicity_ev	7.360259935553168
OPENEYE_Name	dimethyl-[(4~{E},8~{E},12~{E},16~{E})-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenyl]ammonium
SMILES	C(=C(C)C)CCC(=CCCC(=CCCC=C(C)CCC=C(C)CCC[NH+](C)C)C)C
Canonical_SMILES	C[NH+](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/p+1/fC29H52N/h30H/q+1
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/p+1/b26-16+,27-17+,28-21+,29-22+
AuxInfo	1/1/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)/F:m/E:m/rA:82nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;/rC:;-3.5,6.0622,0;-5,8.6603,0;-1,3.4641,0;-6,12.1244,0;-.5,-.866,0;-2.5,6.0622,0;-4.5,9.5263,0;-1.5,2.5981,0;-7,12.1244,0;0,-1.7321,0;-1.5,-.866,0;-2,6.9282,0;-3.5,9.5263,0;-2.5,2.5981,0;-7.5,12.9904,0;-9.866,9.1603,0;-8.134,8.1603,0;-4,6.9282,0;-4.5,7.7942,0;-.5,.866,0;-1.5,4.3301,0;-5.5,11.2583,0;-2,5.1962,0;-5,10.3923,0;-1,1.7321,0;-7.5,11.2583,0;-8,10.3923,0;-8.5,9.5263,0;-9,8.6603,0;.5,0,0;-3.75,5.6292,0;-5.5,8.6603,0;-.5,3.4641,0;-5.75,12.5574,0;-.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;-3.5,9.0263,0;-3.5,10.0263,0;-3,9.5263,0;-2.5,3.0981,0;-2.5,2.0981,0;-3,2.5981,0;-7.067,13.2404,0;-7.933,12.7404,0;-7.75,13.4234,0;-9.616,9.5933,0;-10.116,8.7272,0;-10.299,9.4103,0;-8.384,7.7272,0;-7.884,8.5933,0;-7.701,7.9103,0;-4.433,6.6782,0;-3.567,7.1782,0;-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;-5.933,11.0083,0;-5.067,11.5083,0;-1.567,5.4462,0;-2.433,4.9462,0;-4.567,10.6423,0;-5.433,10.1423,0;-1.433,1.4821,0;-.567,1.9821,0;-7.933,11.5083,0;-7.067,11.0083,0;-8.433,10.6423,0;-7.567,10.1423,0;-8.933,9.7763,0;-8.067,9.2763,0;-9.25,8.2272,0;
Duplicates	DB03874_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03874_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03874_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03874_p7.sdf