CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108356_p7 (8923)

Formula C₂₄H₃₆NO₄

MW 402.55

InChIKey URXLAZULBLWDRB-CHBBMQCZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 65

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 66

Rotat_Bonds 14

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.67

logP 3.7566

PSA 41.36

MR 119.507

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 3.7771

PM7_Total_Energy_ev -4794.06393

PM7_Electronic_Energy_ev -41336.68714

PM7_Dipole_Debye 22.00886

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.526

PM7_LUMO_Energy_ev -3.589

PM7_COSMO_Area_square_ang 458.68

PM7_COSMO_Volue_cubic_ang 534.12

PM7_Electron_Affinity_ev 3.589

PM7_Ionization_Energy_ev 9.526

PM7_Energy_Gap_ev 5.937

PM7_Global_Hardness_ev 2.9685

PM7_Global_Softness_ev 0.336870473303015

PM7_Chemical_Potential_ev -6.5575

PM7_Electronigativity_ev 6.5575

PM7_Back_Donation_Energy_ev -0.742125

PM7_Electrophilicity_ev 7.242850976924372

OPENEYE_Name (~{R})-6-(3,4-dimethoxyphenoxy)hexyl-ethyl-[(2-methoxyphenyl)methyl]ammonium

SMILES c1ccc(c(c1)C[NH+](CC)CCCCCCOc2ccc(c(c2)OC)OC)OC

Canonical_SMILES CC[N@@H+](Cc1ccccc1OC)CCCCCCOc1ccc(c(c1)OC)OC

InChI 1/C24H35NO4/c1-5-25(19-20-12-8-9-13-22(20)26-2)16-10-6-7-11-17-29-21-14-15-23(27-3)24(18-21)28-4/h8-9,12-15,18H,5-7,10-11,16-17,19H2,1-4H3/p+1/fC24H36NO4/h25H/q+1

InChI_3D 1S/C24H35NO4/c1-5-25(19-20-12-8-9-13-22(20)26-2)16-10-6-7-11-17-29-21-14-15-23(27-3)24(18-21)28-4/h8-9,12-15,18H,5-7,10-11,16-17,19H2,1-4H3/p+1

AuxInfo 1/1/N:13,14,15,16,22,18,19,1,2,20,21,3,4,5,6,23,24,7,17,8,9,10,11,12,25,26,27,28,29/F:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s5d7;d4s8;s6;s7d11;;;;;s8;;s18;s18;s19;s13;s20;s21;s17s22s23;s10s14;s11s15;s12s16;s9s24;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;-2.3783,9.4398,0;-3.3783,9.4471,0;-2.386,7.7047,0;.8675,1.5027,0;-1.8796,8.573,0;0,2.0104,0;-3.8847,8.5788,0;-3.3912,7.7032,0;3.5974,.7626,0;-.866,3.5104,0;-5.3783,9.4558,0;-4.895,6.8438,0;1.735,2.0001,0;1.1102,5.1001,0;.6127,5.9676,0;1.6076,4.2326,0;.1153,6.8351,0;3.0999,1.6301,0;2.1051,3.3651,0;-.3822,7.7026,0;2.6025,2.4976,0;0,3.0104,0;-4.8847,8.5862,0;-3.895,6.8394,0;-.8796,8.5701,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-2.1264,9.8717,0;-3.6258,9.8816,0;-2.1367,7.2713,0;4.0311,1.0113,0;3.1636,.5139,0;3.8461,.3288,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;-4.9435,9.7027,0;-5.8132,9.209,0;-5.6252,9.8907,0;-4.8928,7.3438,0;-4.8972,6.3438,0;-5.395,6.846,0;1.9837,1.5664,0;1.4863,2.4339,0;.6764,4.8514,0;1.5439,5.3488,0;1.0465,6.2163,0;.179,5.7189,0;1.1739,3.9839,0;2.0414,4.4813,0;.549,7.0838,0;-.3185,6.5863,0;3.5337,1.8788,0;2.6662,1.3814,0;1.6713,3.1164,0;2.5388,3.6138,0;.0516,7.9513,0;-.8159,7.4538,0;3.0362,2.7463,0;

Duplicates CHEMBL108356_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108356_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108356_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108356_p7.sdf

Formula	C₂₄H₃₆NO₄
MW	402.55
InChIKey	URXLAZULBLWDRB-CHBBMQCZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	65
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	66
Rotat_Bonds	14
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.67
logP	3.7566
PSA	41.36
MR	119.507
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	3.7771
PM7_Total_Energy_ev	-4794.06393
PM7_Electronic_Energy_ev	-41336.68714
PM7_Dipole_Debye	22.00886
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.526
PM7_LUMO_Energy_ev	-3.589
PM7_COSMO_Area_square_ang	458.68
PM7_COSMO_Volue_cubic_ang	534.12
PM7_Electron_Affinity_ev	3.589
PM7_Ionization_Energy_ev	9.526
PM7_Energy_Gap_ev	5.937
PM7_Global_Hardness_ev	2.9685
PM7_Global_Softness_ev	0.336870473303015
PM7_Chemical_Potential_ev	-6.5575
PM7_Electronigativity_ev	6.5575
PM7_Back_Donation_Energy_ev	-0.742125
PM7_Electrophilicity_ev	7.242850976924372
OPENEYE_Name	(~{R})-6-(3,4-dimethoxyphenoxy)hexyl-ethyl-[(2-methoxyphenyl)methyl]ammonium
SMILES	c1ccc(c(c1)C[NH+](CC)CCCCCCOc2ccc(c(c2)OC)OC)OC
Canonical_SMILES	CC[N@@H+](Cc1ccccc1OC)CCCCCCOc1ccc(c(c1)OC)OC
InChI	1/C24H35NO4/c1-5-25(19-20-12-8-9-13-22(20)26-2)16-10-6-7-11-17-29-21-14-15-23(27-3)24(18-21)28-4/h8-9,12-15,18H,5-7,10-11,16-17,19H2,1-4H3/p+1/fC24H36NO4/h25H/q+1
InChI_3D	1S/C24H35NO4/c1-5-25(19-20-12-8-9-13-22(20)26-2)16-10-6-7-11-17-29-21-14-15-23(27-3)24(18-21)28-4/h8-9,12-15,18H,5-7,10-11,16-17,19H2,1-4H3/p+1
AuxInfo	1/1/N:13,14,15,16,22,18,19,1,2,20,21,3,4,5,6,23,24,7,17,8,9,10,11,12,25,26,27,28,29/F:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s5d7;d4s8;s6;s7d11;;;;;s8;;s18;s18;s19;s13;s20;s21;s17s22s23;s10s14;s11s15;s12s16;s9s24;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;-2.3783,9.4398,0;-3.3783,9.4471,0;-2.386,7.7047,0;.8675,1.5027,0;-1.8796,8.573,0;0,2.0104,0;-3.8847,8.5788,0;-3.3912,7.7032,0;3.5974,.7626,0;-.866,3.5104,0;-5.3783,9.4558,0;-4.895,6.8438,0;1.735,2.0001,0;1.1102,5.1001,0;.6127,5.9676,0;1.6076,4.2326,0;.1153,6.8351,0;3.0999,1.6301,0;2.1051,3.3651,0;-.3822,7.7026,0;2.6025,2.4976,0;0,3.0104,0;-4.8847,8.5862,0;-3.895,6.8394,0;-.8796,8.5701,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-2.1264,9.8717,0;-3.6258,9.8816,0;-2.1367,7.2713,0;4.0311,1.0113,0;3.1636,.5139,0;3.8461,.3288,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;-4.9435,9.7027,0;-5.8132,9.209,0;-5.6252,9.8907,0;-4.8928,7.3438,0;-4.8972,6.3438,0;-5.395,6.846,0;1.9837,1.5664,0;1.4863,2.4339,0;.6764,4.8514,0;1.5439,5.3488,0;1.0465,6.2163,0;.179,5.7189,0;1.1739,3.9839,0;2.0414,4.4813,0;.549,7.0838,0;-.3185,6.5863,0;3.5337,1.8788,0;2.6662,1.3814,0;1.6713,3.1164,0;2.5388,3.6138,0;.0516,7.9513,0;-.8159,7.4538,0;3.0362,2.7463,0;
Duplicates	CHEMBL108356_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108356_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108356_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108356_p7.sdf