CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09552 (9019)

Formula C₃₂H₅₅N₄O

MW 511.81

InChIKey IOYZYMQFUSNATM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 92

Number_Heavy_Atoms 37

Number_Rings 2

Number_Bonds 93

Rotat_Bonds 22

Unbranched_Chain 16

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 9.41

logP 8.0495

PSA 38.25

MR 160.925

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 81.74368

PM7_Total_Energy_ev -5707.44093

PM7_Electronic_Energy_ev -66481.74588

PM7_Dipole_Debye 11.7454

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.959

PM7_LUMO_Energy_ev -3.524

PM7_COSMO_Area_square_ang 541.56

PM7_COSMO_Volue_cubic_ang 747.54

PM7_Electron_Affinity_ev 3.524

PM7_Ionization_Energy_ev 10.959

PM7_Energy_Gap_ev 7.435

PM7_Global_Hardness_ev 3.7175

PM7_Global_Softness_ev 0.26899798251513113

PM7_Chemical_Potential_ev -7.2415

PM7_Electronigativity_ev 7.2415

PM7_Back_Donation_Energy_ev -0.929375

PM7_Electrophilicity_ev 7.053035944855414

OPENEYE_Name hexadecyl-[2-[(4-methoxyphenyl)methyl-pyrimidin-2-yl-amino]ethyl]-dimethyl-ammonium

SMILES c1cc(ccc1CN(c2ncccn2)CC[N+](C)(C)CCCCCCCCCCCCCCCC)OC

Canonical_SMILES CCCCCCCCCCCCCCCC[N+](CCN(c1ncccn1)Cc1ccc(cc1)OC)(C)C

InChI 1/C32H55N4O/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27-36(2,3)28-26-35(32-33-24-19-25-34-32)29-30-20-22-31(37-4)23-21-30/h19-25H,5-18,26-29H2,1-4H3/q+1

InChI_3D 1S/C32H55N4O/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27-36(2,3)28-26-35(32-33-24-19-25-34-32)29-30-20-22-31(37-4)23-21-30/h19-25H,5-18,26-29H2,1-4H3/q+1

AuxInfo 1/0/N:11,12,13,14,16,17,18,19,20,21,22,23,24,25,26,27,28,29,5,1,2,3,4,6,7,30,31,32,15,8,9,10,33,34,35,36,37/E:(2,3)(20,21)(22,23)(24,25)(33,34)/CRV:36+1/rA:92nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s5;s1d2;s3d4;;;;;;s8;s11;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;;s29;s30;s6d10;d7s10;s10s15s30;s12s13s31s32;s9s14;s1;s2;s3;s4;s5;s6;s7;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;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;s30;s31;s31;s32;s32;/rC:1.742,4.0026,0;3.477,3.9976,0;1.7449,5.0078,0;3.4799,5.0028,0;;0,1.0051,0;.8674,-.4976,0;2.608,3.5026,0;2.6139,5.513,0;1.7348,1.0051,0;13.236,13.8283,0;6.0606,-.5074,0;4.6935,-.8695,0;1.7522,7.0155,0;2.6052,2.5026,0;12.7335,12.9637,0;12.231,12.0992,0;11.7285,11.2346,0;11.226,10.37,0;10.7235,9.5054,0;10.221,8.6409,0;9.7185,7.7763,0;9.216,6.9117,0;8.7135,6.0471,0;8.211,5.1826,0;7.7085,4.318,0;7.206,3.4534,0;6.7035,2.5888,0;6.201,1.7242,0;3.4668,1.0001,0;5.6985,.8597,0;4.3314,.4976,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;5.196,-.0049,0;2.6167,6.513,0;1.3086,3.7532,0;3.9089,3.7457,0;1.3119,5.2578,0;3.9144,5.2502,0;-.4327,-.2506,0;-.4337,1.2538,0;.8674,-.9976,0;13.6683,13.5771,0;12.8037,14.0796,0;13.4873,14.2606,0;5.8093,-.9397,0;6.3118,-.0751,0;6.4929,-.7587,0;4.2612,-.6182,0;5.1258,-1.1207,0;4.4422,-1.3018,0;1.5009,6.5832,0;2.0034,7.4478,0;1.3199,7.2667,0;3.1052,2.5011,0;2.1052,2.504,0;12.3012,13.215,0;13.1658,12.7125,0;11.7987,12.3504,0;12.6633,11.8479,0;11.2962,11.4858,0;12.1608,10.9833,0;10.7937,10.6213,0;11.6583,10.1188,0;10.2912,9.7567,0;11.1558,9.2542,0;9.7887,8.8921,0;10.6533,8.3896,0;9.2862,8.0275,0;10.1508,7.525,0;8.7837,7.163,0;9.6483,6.6605,0;8.2812,6.2984,0;9.1458,5.7959,0;7.7787,5.4338,0;8.6433,4.9313,0;7.2762,4.5692,0;8.1408,4.0667,0;6.7737,3.7046,0;7.6383,3.2021,0;6.2712,2.8401,0;7.1358,2.3376,0;5.7687,1.9755,0;6.6333,1.473,0;3.2156,.5678,0;3.7181,1.4324,0;5.2662,1.1109,0;6.1308,.6084,0;4.5827,.9299,0;4.0802,.0653,0;

Duplicates DB09552

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/DB09552.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/DB09552.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/DB09552.sdf

Formula	C₃₂H₅₅N₄O
MW	511.81
InChIKey	IOYZYMQFUSNATM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	92
Number_Heavy_Atoms	37
Number_Rings	2
Number_Bonds	93
Rotat_Bonds	22
Unbranched_Chain	16
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	9.41
logP	8.0495
PSA	38.25
MR	160.925
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	81.74368
PM7_Total_Energy_ev	-5707.44093
PM7_Electronic_Energy_ev	-66481.74588
PM7_Dipole_Debye	11.7454
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.959
PM7_LUMO_Energy_ev	-3.524
PM7_COSMO_Area_square_ang	541.56
PM7_COSMO_Volue_cubic_ang	747.54
PM7_Electron_Affinity_ev	3.524
PM7_Ionization_Energy_ev	10.959
PM7_Energy_Gap_ev	7.435
PM7_Global_Hardness_ev	3.7175
PM7_Global_Softness_ev	0.26899798251513113
PM7_Chemical_Potential_ev	-7.2415
PM7_Electronigativity_ev	7.2415
PM7_Back_Donation_Energy_ev	-0.929375
PM7_Electrophilicity_ev	7.053035944855414
OPENEYE_Name	hexadecyl-[2-[(4-methoxyphenyl)methyl-pyrimidin-2-yl-amino]ethyl]-dimethyl-ammonium
SMILES	c1cc(ccc1CN(c2ncccn2)CC[N+](C)(C)CCCCCCCCCCCCCCCC)OC
Canonical_SMILES	CCCCCCCCCCCCCCCC[N+](CCN(c1ncccn1)Cc1ccc(cc1)OC)(C)C
InChI	1/C32H55N4O/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27-36(2,3)28-26-35(32-33-24-19-25-34-32)29-30-20-22-31(37-4)23-21-30/h19-25H,5-18,26-29H2,1-4H3/q+1
InChI_3D	1S/C32H55N4O/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27-36(2,3)28-26-35(32-33-24-19-25-34-32)29-30-20-22-31(37-4)23-21-30/h19-25H,5-18,26-29H2,1-4H3/q+1
AuxInfo	1/0/N:11,12,13,14,16,17,18,19,20,21,22,23,24,25,26,27,28,29,5,1,2,3,4,6,7,30,31,32,15,8,9,10,33,34,35,36,37/E:(2,3)(20,21)(22,23)(24,25)(33,34)/CRV:36+1/rA:92nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s5;s1d2;s3d4;;;;;;s8;s11;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;;s29;s30;s6d10;d7s10;s10s15s30;s12s13s31s32;s9s14;s1;s2;s3;s4;s5;s6;s7;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;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;s30;s31;s31;s32;s32;/rC:1.742,4.0026,0;3.477,3.9976,0;1.7449,5.0078,0;3.4799,5.0028,0;;0,1.0051,0;.8674,-.4976,0;2.608,3.5026,0;2.6139,5.513,0;1.7348,1.0051,0;13.236,13.8283,0;6.0606,-.5074,0;4.6935,-.8695,0;1.7522,7.0155,0;2.6052,2.5026,0;12.7335,12.9637,0;12.231,12.0992,0;11.7285,11.2346,0;11.226,10.37,0;10.7235,9.5054,0;10.221,8.6409,0;9.7185,7.7763,0;9.216,6.9117,0;8.7135,6.0471,0;8.211,5.1826,0;7.7085,4.318,0;7.206,3.4534,0;6.7035,2.5888,0;6.201,1.7242,0;3.4668,1.0001,0;5.6985,.8597,0;4.3314,.4976,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;5.196,-.0049,0;2.6167,6.513,0;1.3086,3.7532,0;3.9089,3.7457,0;1.3119,5.2578,0;3.9144,5.2502,0;-.4327,-.2506,0;-.4337,1.2538,0;.8674,-.9976,0;13.6683,13.5771,0;12.8037,14.0796,0;13.4873,14.2606,0;5.8093,-.9397,0;6.3118,-.0751,0;6.4929,-.7587,0;4.2612,-.6182,0;5.1258,-1.1207,0;4.4422,-1.3018,0;1.5009,6.5832,0;2.0034,7.4478,0;1.3199,7.2667,0;3.1052,2.5011,0;2.1052,2.504,0;12.3012,13.215,0;13.1658,12.7125,0;11.7987,12.3504,0;12.6633,11.8479,0;11.2962,11.4858,0;12.1608,10.9833,0;10.7937,10.6213,0;11.6583,10.1188,0;10.2912,9.7567,0;11.1558,9.2542,0;9.7887,8.8921,0;10.6533,8.3896,0;9.2862,8.0275,0;10.1508,7.525,0;8.7837,7.163,0;9.6483,6.6605,0;8.2812,6.2984,0;9.1458,5.7959,0;7.7787,5.4338,0;8.6433,4.9313,0;7.2762,4.5692,0;8.1408,4.0667,0;6.7737,3.7046,0;7.6383,3.2021,0;6.2712,2.8401,0;7.1358,2.3376,0;5.7687,1.9755,0;6.6333,1.473,0;3.2156,.5678,0;3.7181,1.4324,0;5.2662,1.1109,0;6.1308,.6084,0;4.5827,.9299,0;4.0802,.0653,0;
Duplicates	DB09552
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/DB09552.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/DB09552.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/DB09552.sdf