CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109839_p7 (10602)

Formula C₂₁H₃₅N₂O

MW 331.52

InChIKey ABZFRCOSCWYNAE-LGHWMCCUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 60

Rotat_Bonds 13

Unbranched_Chain 12

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.1

logP 4.8619

PSA 52.66

MR 106.599

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 97.21506

PM7_Total_Energy_ev -3713.7346

PM7_Electronic_Energy_ev -28876.09007

PM7_Dipole_Debye 30.18335

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.917

PM7_LUMO_Energy_ev -3.702

PM7_COSMO_Area_square_ang 435.59

PM7_COSMO_Volue_cubic_ang 457.86

PM7_Electron_Affinity_ev 3.702

PM7_Ionization_Energy_ev 10.917

PM7_Energy_Gap_ev 7.215

PM7_Global_Hardness_ev 3.6075

PM7_Global_Softness_ev 0.2772002772002772

PM7_Chemical_Potential_ev -7.3095

PM7_Electronigativity_ev 7.3095

PM7_Back_Donation_Energy_ev -0.901875

PM7_Electrophilicity_ev 7.405237733887734

OPENEYE_Name 2-(5-undecoxy-1~{H}-indol-3-yl)ethylammonium

SMILES c1cc(cc2c1[nH]cc2CC[NH3+])OCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCOc1ccc2c(c1)c(c[nH]2)CC[NH3+]

InChI 1/C21H34N2O/c1-2-3-4-5-6-7-8-9-10-15-24-19-11-12-21-20(16-19)18(13-14-22)17-23-21/h11-12,16-17,23H,2-10,13-15,22H2,1H3/p+1/fC21H35N2O/h22H/q+1

InChI_3D 1S/C21H34N2O/c1-2-3-4-5-6-7-8-9-10-15-24-19-11-12-21-20(16-19)18(13-14-22)17-23-21/h11-12,16-17,23H,2-10,13-15,22H2,1H3/p+1

AuxInfo 1/1/N:9,11,12,13,14,15,16,17,18,19,2,1,10,20,21,3,4,6,8,5,7,23,22,24/F:m/rA:59nCCCCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;d4s5;s1d5;s2d3;;s6;s9;s11;s12;s13;s14;s15;s16;s17;s18;s10;s19;s4s7;s20;s8s21;s1;s2;s3;s4;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;;-10.3995,4.985,0;3.0028,-1.2636,0;-9.5328,4.4862,0;-8.666,3.9875,0;-7.7993,3.4887,0;-6.9325,2.99,0;-6.0658,2.4912,0;-5.199,1.9925,0;-4.3323,1.4937,0;-3.4655,.995,0;-2.5988,.4962,0;3.3117,-2.2146,0;-1.732,-.0025,0;2.6938,1.3169,0;3.6207,-3.1657,0;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;3.7858,.5023,0;-10.6489,4.5516,0;-10.1501,5.4183,0;-10.8329,5.2343,0;3.4783,-1.1091,0;2.5272,-1.4181,0;-9.7821,4.0529,0;-9.2834,4.9196,0;-8.9154,3.5541,0;-8.4167,4.4209,0;-8.0487,3.0554,0;-7.5499,3.9221,0;-7.1819,2.5566,0;-6.6832,3.4234,0;-6.3152,2.0579,0;-5.8164,2.9246,0;-5.4484,1.5591,0;-4.9497,2.4259,0;-4.5817,1.0604,0;-4.0829,1.9271,0;-3.7149,.5616,0;-3.2162,1.4284,0;-2.8482,.0629,0;-2.3494,.9296,0;3.7873,-2.0602,0;2.8362,-2.3691,0;-1.9814,-.4359,0;-1.4827,.4309,0;2.8483,1.7924,0;4.0962,-3.0112,0;3.1452,-3.3202,0;3.7752,-3.6413,0;

Duplicates CHEMBL109839_p7;CHEMBL4171203_m2_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109839_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109839_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109839_p7.sdf

Formula	C₂₁H₃₅N₂O
MW	331.52
InChIKey	ABZFRCOSCWYNAE-LGHWMCCUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	60
Rotat_Bonds	13
Unbranched_Chain	12
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.1
logP	4.8619
PSA	52.66
MR	106.599
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	97.21506
PM7_Total_Energy_ev	-3713.7346
PM7_Electronic_Energy_ev	-28876.09007
PM7_Dipole_Debye	30.18335
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.917
PM7_LUMO_Energy_ev	-3.702
PM7_COSMO_Area_square_ang	435.59
PM7_COSMO_Volue_cubic_ang	457.86
PM7_Electron_Affinity_ev	3.702
PM7_Ionization_Energy_ev	10.917
PM7_Energy_Gap_ev	7.215
PM7_Global_Hardness_ev	3.6075
PM7_Global_Softness_ev	0.2772002772002772
PM7_Chemical_Potential_ev	-7.3095
PM7_Electronigativity_ev	7.3095
PM7_Back_Donation_Energy_ev	-0.901875
PM7_Electrophilicity_ev	7.405237733887734
OPENEYE_Name	2-(5-undecoxy-1~{H}-indol-3-yl)ethylammonium
SMILES	c1cc(cc2c1[nH]cc2CC[NH3+])OCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCOc1ccc2c(c1)c(c[nH]2)CC[NH3+]
InChI	1/C21H34N2O/c1-2-3-4-5-6-7-8-9-10-15-24-19-11-12-21-20(16-19)18(13-14-22)17-23-21/h11-12,16-17,23H,2-10,13-15,22H2,1H3/p+1/fC21H35N2O/h22H/q+1
InChI_3D	1S/C21H34N2O/c1-2-3-4-5-6-7-8-9-10-15-24-19-11-12-21-20(16-19)18(13-14-22)17-23-21/h11-12,16-17,23H,2-10,13-15,22H2,1H3/p+1
AuxInfo	1/1/N:9,11,12,13,14,15,16,17,18,19,2,1,10,20,21,3,4,6,8,5,7,23,22,24/F:m/rA:59nCCCCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;d4s5;s1d5;s2d3;;s6;s9;s11;s12;s13;s14;s15;s16;s17;s18;s10;s19;s4s7;s20;s8s21;s1;s2;s3;s4;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;;-10.3995,4.985,0;3.0028,-1.2636,0;-9.5328,4.4862,0;-8.666,3.9875,0;-7.7993,3.4887,0;-6.9325,2.99,0;-6.0658,2.4912,0;-5.199,1.9925,0;-4.3323,1.4937,0;-3.4655,.995,0;-2.5988,.4962,0;3.3117,-2.2146,0;-1.732,-.0025,0;2.6938,1.3169,0;3.6207,-3.1657,0;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;3.7858,.5023,0;-10.6489,4.5516,0;-10.1501,5.4183,0;-10.8329,5.2343,0;3.4783,-1.1091,0;2.5272,-1.4181,0;-9.7821,4.0529,0;-9.2834,4.9196,0;-8.9154,3.5541,0;-8.4167,4.4209,0;-8.0487,3.0554,0;-7.5499,3.9221,0;-7.1819,2.5566,0;-6.6832,3.4234,0;-6.3152,2.0579,0;-5.8164,2.9246,0;-5.4484,1.5591,0;-4.9497,2.4259,0;-4.5817,1.0604,0;-4.0829,1.9271,0;-3.7149,.5616,0;-3.2162,1.4284,0;-2.8482,.0629,0;-2.3494,.9296,0;3.7873,-2.0602,0;2.8362,-2.3691,0;-1.9814,-.4359,0;-1.4827,.4309,0;2.8483,1.7924,0;4.0962,-3.0112,0;3.1452,-3.3202,0;3.7752,-3.6413,0;
Duplicates	CHEMBL109839_p7;CHEMBL4171203_m2_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109839_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109839_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109839_p7.sdf