CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111404_p7 (12423)

Formula C₄₅H₇₆N₄O₂

MW 705.12

InChIKey GTFYNHVLDOTNDM-PEDCCGARNA-R

Entry_Date 2023-09-01

Net_Charge 4

Number_Atoms 127

Number_Heavy_Atoms 51

Number_Rings 3

Number_Bonds 129

Rotat_Bonds 32

Unbranched_Chain 10

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 0

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 12.04

logP 5.5507

PSA 72.73

MR 225.225

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 649.66219

PM7_Total_Energy_ev -7856.4348

PM7_Electronic_Energy_ev -87223.24834

PM7_Dipole_Debye 47.29822

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.354

PM7_LUMO_Energy_ev -9.661

PM7_COSMO_Area_square_ang 843.78

PM7_COSMO_Volue_cubic_ang 1016.95

PM7_Electron_Affinity_ev 9.661

PM7_Ionization_Energy_ev 15.354

PM7_Energy_Gap_ev 5.693

PM7_Global_Hardness_ev 2.8465

PM7_Global_Softness_ev 0.35130862462673457

PM7_Chemical_Potential_ev -12.5075

PM7_Electronigativity_ev 12.5075

PM7_Back_Donation_Energy_ev -0.711625

PM7_Electrophilicity_ev 27.478931363077464

OPENEYE_Name (~{S})-(2-methoxyphenyl)methyl-[6-[[4-[[6-[(2-methoxyphenyl)methylammonio]hexylammonio]methyl]phenyl]methylammonio]hexyl]-nonyl-ammonium

SMILES c1ccc(c(c1)C[NH2+]CCCCCC[NH2+]Cc2ccc(cc2)C[NH2+]CCCCCC[NH+](Cc3ccccc3OC)CCCCCCCCC)OC

Canonical_SMILES CCCCCCCCC[N@H+](Cc1ccccc1OC)CCCCCC[NH2+]Cc1ccc(cc1)C[NH2+]CCCCCC[NH2+]Cc1ccccc1OC

InChI 1/C45H72N4O2/c1-4-5-6-7-8-12-21-34-49(39-43-24-15-17-26-45(43)51-3)35-22-13-11-20-32-47-37-41-29-27-40(28-30-41)36-46-31-18-9-10-19-33-48-38-42-23-14-16-25-44(42)50-2/h14-17,23-30,46-48H,4-13,18-22,31-39H2,1-3H3/p+4/fC45H76N4O2/h46-49H/q+4

InChI_3D 1S/C45H72N4O2/c1-4-5-6-7-8-12-21-34-49(39-43-24-15-17-26-45(43)51-3)35-22-13-11-20-32-47-37-41-29-27-40(28-30-41)36-46-31-18-9-10-19-33-48-38-42-23-14-16-25-44(42)50-2/h14-17,23-30,46-48H,4-13,18-22,31-39H2,1-3H3/p+4

AuxInfo 1/1/N:19,20,21,26,27,28,29,30,32,33,34,31,35,1,2,3,4,36,38,37,39,40,5,6,11,12,7,8,9,10,41,42,43,44,45,22,23,24,25,13,14,15,16,17,18,46,47,48,49,50,51/E:(27,28)(29,30)/F:m/E:m/rA:127cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+N+N+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;d7;s8;s3;s4;s7d8;s9d10;d5;d6;d11s15;d12s16;;;;s13;s14;s15;s16;s19;s26;s27;s28;s29;s30;;s32;;s34;s32;s34;s33;s31;s35;s36;s37;s38;s39;s40;s22s41;s23s42;s24s43;s25s44s45;s17s20;s18s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s47;s48;s46;s47;s48;s49;/rC:;17.1368,-9.782,0;-.8675,.4975,0;17.1456,-8.782,0;.8675,.4975,0;16.2692,-10.2794,0;9.1897,-1.2151,0;7.6846,-2.0782,0;9.6897,-2.0871,0;8.1846,-2.9502,0;-.8675,1.5027,0;16.278,-8.2743,0;8.1896,-1.2151,0;9.1897,-2.9591,0;.8675,1.5027,0;15.4017,-9.7717,0;0,2.0104,0;15.4017,-8.7665,0;18.1437,-18.574,0;-.866,3.5104,0;14.5445,-7.2614,0;7.6922,-.3476,0;9.6871,-3.8266,0;1.735,2.0001,0;14.5342,-10.2691,0;17.6462,-17.7065,0;17.1488,-16.839,0;16.6513,-15.9715,0;16.1539,-15.104,0;15.6564,-14.2365,0;15.159,-13.369,0;5.7024,3.1224,0;5.205,3.9899,0;11.6769,-7.2966,0;12.1744,-8.1641,0;6.1999,2.2549,0;11.1795,-6.4291,0;4.3375,3.4925,0;14.6616,-12.5015,0;12.6718,-9.0316,0;6.6973,1.3874,0;10.682,-5.5616,0;3.47,2.995,0;14.1641,-11.6341,0;13.1692,-9.8991,0;7.1948,.5199,0;10.1846,-4.6941,0;2.6025,2.4976,0;13.6667,-10.7666,0;0,3.0104,0;14.5386,-8.2614,0;0,-.5,0;17.5683,-10.0345,0;-1.3001,.2469,0;17.5804,-8.5352,0;1.3001,.2469,0;16.267,-10.7794,0;9.4403,-.7825,0;7.1846,-2.076,0;10.1897,-2.0871,0;7.932,-3.3817,0;-1.3012,1.7514,0;16.2825,-7.7743,0;18.5774,-18.3253,0;17.7099,-18.8227,0;18.3924,-19.0078,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;15.0445,-7.2644,0;14.0445,-7.2585,0;14.5475,-6.7615,0;8.1259,-.0988,0;7.2584,-.5963,0;10.1209,-3.5779,0;9.2534,-4.0753,0;1.4863,2.4339,0;1.9837,1.5664,0;14.7829,-10.7029,0;14.2855,-9.8354,0;17.2125,-17.9552,0;18.08,-17.4578,0;16.715,-17.0878,0;17.5825,-16.5903,0;16.2176,-16.2203,0;17.0851,-15.7228,0;15.7201,-15.3528,0;16.5876,-14.8553,0;15.2227,-14.4853,0;16.0902,-13.9878,0;14.7253,-13.6178,0;15.5928,-13.1203,0;6.1362,3.3711,0;5.2687,2.8737,0;5.6387,4.2386,0;4.9563,4.4237,0;11.2432,-7.5453,0;12.1107,-7.0478,0;12.6081,-7.9153,0;11.7406,-8.4128,0;6.6336,2.5036,0;5.7661,2.0062,0;10.7457,-6.6778,0;11.6132,-6.1803,0;4.5862,3.0587,0;4.0888,3.9262,0;14.2278,-12.7503,0;15.0953,-12.2528,0;13.1055,-8.7828,0;12.238,-9.2803,0;7.1311,1.6361,0;6.2636,1.1387,0;10.2483,-5.8103,0;11.1158,-5.3129,0;3.7187,2.5613,0;3.2213,3.4288,0;13.7304,-11.8828,0;14.5979,-11.3853,0;13.603,-9.6503,0;12.7355,-10.1478,0;6.761,.2712,0;10.6183,-4.4454,0;2.3538,2.9313,0;7.6285,.7686,0;9.7508,-4.9428,0;2.8512,2.0638,0;13.2329,-11.0153,0;

Duplicates CHEMBL111404_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111404_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111404_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111404_p7.sdf

Formula	C₄₅H₇₆N₄O₂
MW	705.12
InChIKey	GTFYNHVLDOTNDM-PEDCCGARNA-R
Entry_Date	2023-09-01
Net_Charge	4
Number_Atoms	127
Number_Heavy_Atoms	51
Number_Rings	3
Number_Bonds	129
Rotat_Bonds	32
Unbranched_Chain	10
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	0
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	12.04
logP	5.5507
PSA	72.73
MR	225.225
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	649.66219
PM7_Total_Energy_ev	-7856.4348
PM7_Electronic_Energy_ev	-87223.24834
PM7_Dipole_Debye	47.29822
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.354
PM7_LUMO_Energy_ev	-9.661
PM7_COSMO_Area_square_ang	843.78
PM7_COSMO_Volue_cubic_ang	1016.95
PM7_Electron_Affinity_ev	9.661
PM7_Ionization_Energy_ev	15.354
PM7_Energy_Gap_ev	5.693
PM7_Global_Hardness_ev	2.8465
PM7_Global_Softness_ev	0.35130862462673457
PM7_Chemical_Potential_ev	-12.5075
PM7_Electronigativity_ev	12.5075
PM7_Back_Donation_Energy_ev	-0.711625
PM7_Electrophilicity_ev	27.478931363077464
OPENEYE_Name	(~{S})-(2-methoxyphenyl)methyl-[6-[[4-[[6-[(2-methoxyphenyl)methylammonio]hexylammonio]methyl]phenyl]methylammonio]hexyl]-nonyl-ammonium
SMILES	c1ccc(c(c1)C[NH2+]CCCCCC[NH2+]Cc2ccc(cc2)C[NH2+]CCCCCC[NH+](Cc3ccccc3OC)CCCCCCCCC)OC
Canonical_SMILES	CCCCCCCCC[N@H+](Cc1ccccc1OC)CCCCCC[NH2+]Cc1ccc(cc1)C[NH2+]CCCCCC[NH2+]Cc1ccccc1OC
InChI	1/C45H72N4O2/c1-4-5-6-7-8-12-21-34-49(39-43-24-15-17-26-45(43)51-3)35-22-13-11-20-32-47-37-41-29-27-40(28-30-41)36-46-31-18-9-10-19-33-48-38-42-23-14-16-25-44(42)50-2/h14-17,23-30,46-48H,4-13,18-22,31-39H2,1-3H3/p+4/fC45H76N4O2/h46-49H/q+4
InChI_3D	1S/C45H72N4O2/c1-4-5-6-7-8-12-21-34-49(39-43-24-15-17-26-45(43)51-3)35-22-13-11-20-32-47-37-41-29-27-40(28-30-41)36-46-31-18-9-10-19-33-48-38-42-23-14-16-25-44(42)50-2/h14-17,23-30,46-48H,4-13,18-22,31-39H2,1-3H3/p+4
AuxInfo	1/1/N:19,20,21,26,27,28,29,30,32,33,34,31,35,1,2,3,4,36,38,37,39,40,5,6,11,12,7,8,9,10,41,42,43,44,45,22,23,24,25,13,14,15,16,17,18,46,47,48,49,50,51/E:(27,28)(29,30)/F:m/E:m/rA:127cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+N+N+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;d7;s8;s3;s4;s7d8;s9d10;d5;d6;d11s15;d12s16;;;;s13;s14;s15;s16;s19;s26;s27;s28;s29;s30;;s32;;s34;s32;s34;s33;s31;s35;s36;s37;s38;s39;s40;s22s41;s23s42;s24s43;s25s44s45;s17s20;s18s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s47;s48;s46;s47;s48;s49;/rC:;17.1368,-9.782,0;-.8675,.4975,0;17.1456,-8.782,0;.8675,.4975,0;16.2692,-10.2794,0;9.1897,-1.2151,0;7.6846,-2.0782,0;9.6897,-2.0871,0;8.1846,-2.9502,0;-.8675,1.5027,0;16.278,-8.2743,0;8.1896,-1.2151,0;9.1897,-2.9591,0;.8675,1.5027,0;15.4017,-9.7717,0;0,2.0104,0;15.4017,-8.7665,0;18.1437,-18.574,0;-.866,3.5104,0;14.5445,-7.2614,0;7.6922,-.3476,0;9.6871,-3.8266,0;1.735,2.0001,0;14.5342,-10.2691,0;17.6462,-17.7065,0;17.1488,-16.839,0;16.6513,-15.9715,0;16.1539,-15.104,0;15.6564,-14.2365,0;15.159,-13.369,0;5.7024,3.1224,0;5.205,3.9899,0;11.6769,-7.2966,0;12.1744,-8.1641,0;6.1999,2.2549,0;11.1795,-6.4291,0;4.3375,3.4925,0;14.6616,-12.5015,0;12.6718,-9.0316,0;6.6973,1.3874,0;10.682,-5.5616,0;3.47,2.995,0;14.1641,-11.6341,0;13.1692,-9.8991,0;7.1948,.5199,0;10.1846,-4.6941,0;2.6025,2.4976,0;13.6667,-10.7666,0;0,3.0104,0;14.5386,-8.2614,0;0,-.5,0;17.5683,-10.0345,0;-1.3001,.2469,0;17.5804,-8.5352,0;1.3001,.2469,0;16.267,-10.7794,0;9.4403,-.7825,0;7.1846,-2.076,0;10.1897,-2.0871,0;7.932,-3.3817,0;-1.3012,1.7514,0;16.2825,-7.7743,0;18.5774,-18.3253,0;17.7099,-18.8227,0;18.3924,-19.0078,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;15.0445,-7.2644,0;14.0445,-7.2585,0;14.5475,-6.7615,0;8.1259,-.0988,0;7.2584,-.5963,0;10.1209,-3.5779,0;9.2534,-4.0753,0;1.4863,2.4339,0;1.9837,1.5664,0;14.7829,-10.7029,0;14.2855,-9.8354,0;17.2125,-17.9552,0;18.08,-17.4578,0;16.715,-17.0878,0;17.5825,-16.5903,0;16.2176,-16.2203,0;17.0851,-15.7228,0;15.7201,-15.3528,0;16.5876,-14.8553,0;15.2227,-14.4853,0;16.0902,-13.9878,0;14.7253,-13.6178,0;15.5928,-13.1203,0;6.1362,3.3711,0;5.2687,2.8737,0;5.6387,4.2386,0;4.9563,4.4237,0;11.2432,-7.5453,0;12.1107,-7.0478,0;12.6081,-7.9153,0;11.7406,-8.4128,0;6.6336,2.5036,0;5.7661,2.0062,0;10.7457,-6.6778,0;11.6132,-6.1803,0;4.5862,3.0587,0;4.0888,3.9262,0;14.2278,-12.7503,0;15.0953,-12.2528,0;13.1055,-8.7828,0;12.238,-9.2803,0;7.1311,1.6361,0;6.2636,1.1387,0;10.2483,-5.8103,0;11.1158,-5.3129,0;3.7187,2.5613,0;3.2213,3.4288,0;13.7304,-11.8828,0;14.5979,-11.3853,0;13.603,-9.6503,0;12.7355,-10.1478,0;6.761,.2712,0;10.6183,-4.4454,0;2.3538,2.9313,0;7.6285,.7686,0;9.7508,-4.9428,0;2.8512,2.0638,0;13.2329,-11.0153,0;
Duplicates	CHEMBL111404_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111404_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111404_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111404_p7.sdf