CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103833_p7 (3946)

Formula C₂₄H₅₀N₂

MW 366.67

InChIKey BIBWGJIUUSZPEB-PJANHUGANA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 76

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 77

Rotat_Bonds 13

Unbranched_Chain 10

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 7.97

logP 5.0862

PSA 8.88

MR 124.921

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 272.1724

PM7_Total_Energy_ev -3981.75652

PM7_Electronic_Energy_ev -36344.25562

PM7_Dipole_Debye 61.76035

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.005

PM7_LUMO_Energy_ev -7.051

PM7_COSMO_Area_square_ang 488.9

PM7_COSMO_Volue_cubic_ang 552.88

PM7_Electron_Affinity_ev 7.051

PM7_Ionization_Energy_ev 13.005

PM7_Energy_Gap_ev 5.954

PM7_Global_Hardness_ev 2.977

PM7_Global_Softness_ev 0.3359086328518643

PM7_Chemical_Potential_ev -10.028

PM7_Electronigativity_ev 10.028

PM7_Back_Donation_Energy_ev -0.74425

PM7_Electrophilicity_ev 16.889617735975815

OPENEYE_Name 3-[(2~{S})-8-decyl-2-azoniaspiro[4.5]decan-2-yl]propyl-dimethyl-ammonium

SMILES C1CC2(CCC1CCCCCCCCCC)CC[NH+](C2)CCC[NH+](C)C

Canonical_SMILES CCCCCCCCCC[C@@H]1CC[C@@]2(CC1)CC[N@H+](C2)CCC[NH+](C)C

InChI 1/C24H48N2/c1-4-5-6-7-8-9-10-11-13-23-14-16-24(17-15-23)18-21-26(22-24)20-12-19-25(2)3/h23H,4-22H2,1-3H3/p+2/fC24H50N2/h25-26H/q+2

InChI_3D 1S/C24H48N2/c1-4-5-6-7-8-9-10-11-13-23-14-16-24(17-15-23)18-21-26(22-24)20-12-19-25(2)3/h23H,4-22H2,1-3H3/p+2/t23-,24-

AuxInfo 1/1/N:10,11,12,14,16,18,20,21,19,17,15,22,13,1,2,3,4,5,24,23,6,7,8,9,26,25/E:(2,3)(14,15)(16,17)/F:m/E:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCN+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;s5;;s1s2;s3s4s5s7;;;;s8;s10;s13;s14;s15;s16;s17;s18;s19s20;;s22;s22;s6s7s23;s11s12s24;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;/rC:.5073,-.869,0;.5073,.8746,0;1.5163,-.869,0;1.5163,.8746,0;2.617,-.8182,0;3.575,-.5016,0;2.6088,.8144,0;;2.0197,-.0049,0;-7.6441,-6.4473,0;3.5552,5.3615,0;4.7374,6.1376,0;-.7644,-.6447,0;-6.8797,-5.8025,0;-1.5288,-1.2895,0;-6.1153,-5.1578,0;-2.2932,-1.9342,0;-5.3509,-4.5131,0;-3.0577,-2.5789,0;-4.5865,-3.8684,0;-3.8221,-3.2236,0;4.1283,3.2001,0;3.9253,2.221,0;4.3314,4.1793,0;3.57,.5074,0;4.5344,5.1585,0;.5949,-1.3613,0;.038,-1.0415,0;.0377,1.0462,0;.5945,1.3669,0;1.9857,-1.0412,0;1.4288,-1.3613,0;1.4301,1.3671,0;1.9866,1.0444,0;2.8227,-1.2739,0;2.1853,-1.0704,0;4.072,-.4469,0;3.6814,-.9901,0;2.1746,1.0622,0;2.8099,1.2722,0;-.3831,.3213,0;-7.9665,-6.065,0;-7.3218,-6.8295,0;-8.0264,-6.7696,0;3.4537,4.8719,0;3.6567,5.8511,0;3.0656,5.463,0;4.2478,6.2392,0;5.227,6.0361,0;4.8389,6.6272,0;-.4421,-1.0269,0;-1.0868,-.2625,0;-6.5574,-6.1847,0;-7.2021,-5.4203,0;-1.2065,-1.6717,0;-1.8512,-.9072,0;-5.793,-5.54,0;-6.4377,-4.7756,0;-1.9709,-2.3164,0;-2.6156,-1.552,0;-5.0285,-4.8953,0;-5.6733,-4.1309,0;-3.38,-2.1967,0;-2.7353,-2.9611,0;-4.2641,-4.2506,0;-4.9088,-3.4861,0;-4.1444,-2.8414,0;-3.4997,-3.6058,0;3.6387,3.3016,0;4.6179,3.0986,0;4.4149,2.1194,0;3.4357,2.3225,0;3.8418,4.2808,0;4.8209,4.0778,0;4.0675,.4576,0;5.024,5.057,0;

Duplicates CHEMBL103833_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103833_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103833_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103833_p7.sdf

Formula	C₂₄H₅₀N₂
MW	366.67
InChIKey	BIBWGJIUUSZPEB-PJANHUGANA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	76
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	77
Rotat_Bonds	13
Unbranched_Chain	10
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	7.97
logP	5.0862
PSA	8.88
MR	124.921
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	272.1724
PM7_Total_Energy_ev	-3981.75652
PM7_Electronic_Energy_ev	-36344.25562
PM7_Dipole_Debye	61.76035
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.005
PM7_LUMO_Energy_ev	-7.051
PM7_COSMO_Area_square_ang	488.9
PM7_COSMO_Volue_cubic_ang	552.88
PM7_Electron_Affinity_ev	7.051
PM7_Ionization_Energy_ev	13.005
PM7_Energy_Gap_ev	5.954
PM7_Global_Hardness_ev	2.977
PM7_Global_Softness_ev	0.3359086328518643
PM7_Chemical_Potential_ev	-10.028
PM7_Electronigativity_ev	10.028
PM7_Back_Donation_Energy_ev	-0.74425
PM7_Electrophilicity_ev	16.889617735975815
OPENEYE_Name	3-[(2~{S})-8-decyl-2-azoniaspiro[4.5]decan-2-yl]propyl-dimethyl-ammonium
SMILES	C1CC2(CCC1CCCCCCCCCC)CC[NH+](C2)CCC[NH+](C)C
Canonical_SMILES	CCCCCCCCCC[C@@H]1CC[C@@]2(CC1)CC[N@H+](C2)CCC[NH+](C)C
InChI	1/C24H48N2/c1-4-5-6-7-8-9-10-11-13-23-14-16-24(17-15-23)18-21-26(22-24)20-12-19-25(2)3/h23H,4-22H2,1-3H3/p+2/fC24H50N2/h25-26H/q+2
InChI_3D	1S/C24H48N2/c1-4-5-6-7-8-9-10-11-13-23-14-16-24(17-15-23)18-21-26(22-24)20-12-19-25(2)3/h23H,4-22H2,1-3H3/p+2/t23-,24-
AuxInfo	1/1/N:10,11,12,14,16,18,20,21,19,17,15,22,13,1,2,3,4,5,24,23,6,7,8,9,26,25/E:(2,3)(14,15)(16,17)/F:m/E:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCN+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;s5;;s1s2;s3s4s5s7;;;;s8;s10;s13;s14;s15;s16;s17;s18;s19s20;;s22;s22;s6s7s23;s11s12s24;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;/rC:.5073,-.869,0;.5073,.8746,0;1.5163,-.869,0;1.5163,.8746,0;2.617,-.8182,0;3.575,-.5016,0;2.6088,.8144,0;;2.0197,-.0049,0;-7.6441,-6.4473,0;3.5552,5.3615,0;4.7374,6.1376,0;-.7644,-.6447,0;-6.8797,-5.8025,0;-1.5288,-1.2895,0;-6.1153,-5.1578,0;-2.2932,-1.9342,0;-5.3509,-4.5131,0;-3.0577,-2.5789,0;-4.5865,-3.8684,0;-3.8221,-3.2236,0;4.1283,3.2001,0;3.9253,2.221,0;4.3314,4.1793,0;3.57,.5074,0;4.5344,5.1585,0;.5949,-1.3613,0;.038,-1.0415,0;.0377,1.0462,0;.5945,1.3669,0;1.9857,-1.0412,0;1.4288,-1.3613,0;1.4301,1.3671,0;1.9866,1.0444,0;2.8227,-1.2739,0;2.1853,-1.0704,0;4.072,-.4469,0;3.6814,-.9901,0;2.1746,1.0622,0;2.8099,1.2722,0;-.3831,.3213,0;-7.9665,-6.065,0;-7.3218,-6.8295,0;-8.0264,-6.7696,0;3.4537,4.8719,0;3.6567,5.8511,0;3.0656,5.463,0;4.2478,6.2392,0;5.227,6.0361,0;4.8389,6.6272,0;-.4421,-1.0269,0;-1.0868,-.2625,0;-6.5574,-6.1847,0;-7.2021,-5.4203,0;-1.2065,-1.6717,0;-1.8512,-.9072,0;-5.793,-5.54,0;-6.4377,-4.7756,0;-1.9709,-2.3164,0;-2.6156,-1.552,0;-5.0285,-4.8953,0;-5.6733,-4.1309,0;-3.38,-2.1967,0;-2.7353,-2.9611,0;-4.2641,-4.2506,0;-4.9088,-3.4861,0;-4.1444,-2.8414,0;-3.4997,-3.6058,0;3.6387,3.3016,0;4.6179,3.0986,0;4.4149,2.1194,0;3.4357,2.3225,0;3.8418,4.2808,0;4.8209,4.0778,0;4.0675,.4576,0;5.024,5.057,0;
Duplicates	CHEMBL103833_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103833_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103833_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103833_p7.sdf