CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102630_s0_p7 (2772)

Formula C₂₉H₅₂NO

MW 430.74

InChIKey QVSSLEUYYYXQOL-LNWBPFFFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 83

Number_Heavy_Atoms 31

Number_Rings 1

Number_Bonds 83

Rotat_Bonds 16

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.58

logP 6.9945

PSA 16.97

MR 142.784

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 72.75667

PM7_Total_Energy_ev -4739.02931

PM7_Electronic_Energy_ev -51077.25051

PM7_Dipole_Debye 12.51474

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.018

PM7_LUMO_Energy_ev -3.538

PM7_COSMO_Area_square_ang 471.76

PM7_COSMO_Volue_cubic_ang 662.34

PM7_Electron_Affinity_ev 3.538

PM7_Ionization_Energy_ev 11.018

PM7_Energy_Gap_ev 7.48

PM7_Global_Hardness_ev 3.74

PM7_Global_Softness_ev 0.26737967914438504

PM7_Chemical_Potential_ev -7.278

PM7_Electronigativity_ev 7.278

PM7_Back_Donation_Energy_ev -0.935

PM7_Electrophilicity_ev 7.081455080213904

OPENEYE_Name (~{R})-[(~{Z})-6-[(2~{R})-3,3-dimethyloxiran-2-yl]-4-methyl-hex-3-enyl]-methyl-[(4~{E},8~{E})-5,9,13-trimethyltetradeca-4,8,12-trienyl]ammonium

SMILES C(=C(C)C)CCC(=CCCC(=CCCC[NH+](C)CCC=C(C)CCC1C(O1)(C)C)C)C

Canonical_SMILES C/C(=CCCC[N@H+](CC/C=C(CC[C@H]1OC1(C)C)/C)C)/CC/C=C(/CCC=C(C)C)C

InChI 1/C29H51NO/c1-24(2)14-11-16-26(4)18-12-17-25(3)15-9-10-22-30(8)23-13-19-27(5)20-21-28-29(6,7)31-28/h14-15,18-19,28H,9-13,16-17,20-23H2,1-8H3/p+1/fC29H52NO/h30H/q+1

InChI_3D 1S/C29H51NO/c1-24(2)14-11-16-26(4)18-12-17-25(3)15-9-10-22-30(8)23-13-19-27(5)20-21-28-29(6,7)31-28/h14-15,18-19,28H,9-13,16-17,20-23H2,1-8H3/p+1/b25-15+,26-18+,27-19-/t28-/m1/s1

AuxInfo 1/1/N:11,12,14,13,15,16,17,18,21,27,19,20,22,1,3,23,24,2,4,25,26,29,28,5,7,6,8,9,10,30,31/E:(1,2)(6,7)/F:m/E:m/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;w2;w3;w4;;s9;s5;s5;s6;s7;s8;s10;s10;;s1;s2;s3;s4;s6s19;s7s20;s8;s9s25;s21;s22;s27;s18s28s29;s9s10;s1;s2;s3;s4;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;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;/rC:-2.7597,-6.8211,0;.8374,-6.5747,0;4.4345,-6.3283,0;.2464,-3.5971,0;-3.4022,-7.5874,0;.1949,-7.341,0;3.792,-7.0946,0;-.5199,-2.9546,0;;1,0,0;-3.0598,-8.527,0;-4.3871,-7.4141,0;.5373,-8.2806,0;4.1344,-8.0342,0;-1.4594,-3.297,0;2.6449,.5973,0;1.1733,-.9849,0;2.7227,-1.6305,0;-1.7748,-6.9944,0;1.8223,-6.748,0;4.0922,-5.3887,0;1.186,-3.2548,0;-.79,-7.1677,0;2.8072,-6.9213,0;-.3466,-1.9697,0;-.1733,-.9849,0;3.7498,-4.4492,0;2.1255,-2.9124,0;3.4075,-3.5096,0;3.0651,-2.57,0;.5,.8682,0;-2.9309,-6.3513,0;.6662,-6.1049,0;4.927,-6.415,0;.1598,-4.0896,0;-.47,.1707,0;-2.5901,-8.3558,0;-3.5296,-8.6981,0;-2.8887,-8.9968,0;-4.4737,-7.9065,0;-4.3004,-6.9217,0;-4.8795,-7.3275,0;1.0071,-8.1094,0;.0675,-8.4517,0;.7085,-8.7503,0;4.6042,-7.863,0;3.6646,-8.2053,0;4.3056,-8.5039,0;-1.2883,-3.7668,0;-1.6306,-2.8272,0;-1.9292,-3.4682,0;2.4742,1.0673,0;2.8156,.1274,0;3.1149,.768,0;1.6657,-.8982,0;.6809,-1.0715,0;1.2599,-1.4773,0;2.253,-1.8017,0;3.1925,-1.4593,0;2.5516,-1.1607,0;-1.6882,-6.502,0;-1.8615,-7.4868,0;1.9089,-6.2556,0;1.7357,-7.2404,0;3.6224,-5.5599,0;4.562,-5.2176,0;1.0148,-2.785,0;1.3572,-3.7245,0;-.8766,-7.6601,0;-.7033,-6.6753,0;2.7205,-7.4137,0;2.8938,-6.4289,0;-.839,-1.8831,0;.1459,-2.0564,0;.3191,-1.0715,0;-.6657,-.8982,0;3.28,-4.6204,0;4.2196,-4.278,0;1.9544,-2.4426,0;2.2967,-3.3822,0;2.9377,-3.6808,0;3.8773,-3.3384,0;3.5349,-2.3989,0;

Duplicates CHEMBL102630_s0_p7;CHEMBL322413_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102630_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102630_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102630_s0_p7.sdf

Formula	C₂₉H₅₂NO
MW	430.74
InChIKey	QVSSLEUYYYXQOL-LNWBPFFFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	83
Number_Heavy_Atoms	31
Number_Rings	1
Number_Bonds	83
Rotat_Bonds	16
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.58
logP	6.9945
PSA	16.97
MR	142.784
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	72.75667
PM7_Total_Energy_ev	-4739.02931
PM7_Electronic_Energy_ev	-51077.25051
PM7_Dipole_Debye	12.51474
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.018
PM7_LUMO_Energy_ev	-3.538
PM7_COSMO_Area_square_ang	471.76
PM7_COSMO_Volue_cubic_ang	662.34
PM7_Electron_Affinity_ev	3.538
PM7_Ionization_Energy_ev	11.018
PM7_Energy_Gap_ev	7.48
PM7_Global_Hardness_ev	3.74
PM7_Global_Softness_ev	0.26737967914438504
PM7_Chemical_Potential_ev	-7.278
PM7_Electronigativity_ev	7.278
PM7_Back_Donation_Energy_ev	-0.935
PM7_Electrophilicity_ev	7.081455080213904
OPENEYE_Name	(~{R})-[(~{Z})-6-[(2~{R})-3,3-dimethyloxiran-2-yl]-4-methyl-hex-3-enyl]-methyl-[(4~{E},8~{E})-5,9,13-trimethyltetradeca-4,8,12-trienyl]ammonium
SMILES	C(=C(C)C)CCC(=CCCC(=CCCC[NH+](C)CCC=C(C)CCC1C(O1)(C)C)C)C
Canonical_SMILES	C/C(=CCCC[N@H+](CC/C=C(CC[C@H]1OC1(C)C)/C)C)/CC/C=C(/CCC=C(C)C)C
InChI	1/C29H51NO/c1-24(2)14-11-16-26(4)18-12-17-25(3)15-9-10-22-30(8)23-13-19-27(5)20-21-28-29(6,7)31-28/h14-15,18-19,28H,9-13,16-17,20-23H2,1-8H3/p+1/fC29H52NO/h30H/q+1
InChI_3D	1S/C29H51NO/c1-24(2)14-11-16-26(4)18-12-17-25(3)15-9-10-22-30(8)23-13-19-27(5)20-21-28-29(6,7)31-28/h14-15,18-19,28H,9-13,16-17,20-23H2,1-8H3/p+1/b25-15+,26-18+,27-19-/t28-/m1/s1
AuxInfo	1/1/N:11,12,14,13,15,16,17,18,21,27,19,20,22,1,3,23,24,2,4,25,26,29,28,5,7,6,8,9,10,30,31/E:(1,2)(6,7)/F:m/E:m/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;w2;w3;w4;;s9;s5;s5;s6;s7;s8;s10;s10;;s1;s2;s3;s4;s6s19;s7s20;s8;s9s25;s21;s22;s27;s18s28s29;s9s10;s1;s2;s3;s4;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;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;/rC:-2.7597,-6.8211,0;.8374,-6.5747,0;4.4345,-6.3283,0;.2464,-3.5971,0;-3.4022,-7.5874,0;.1949,-7.341,0;3.792,-7.0946,0;-.5199,-2.9546,0;;1,0,0;-3.0598,-8.527,0;-4.3871,-7.4141,0;.5373,-8.2806,0;4.1344,-8.0342,0;-1.4594,-3.297,0;2.6449,.5973,0;1.1733,-.9849,0;2.7227,-1.6305,0;-1.7748,-6.9944,0;1.8223,-6.748,0;4.0922,-5.3887,0;1.186,-3.2548,0;-.79,-7.1677,0;2.8072,-6.9213,0;-.3466,-1.9697,0;-.1733,-.9849,0;3.7498,-4.4492,0;2.1255,-2.9124,0;3.4075,-3.5096,0;3.0651,-2.57,0;.5,.8682,0;-2.9309,-6.3513,0;.6662,-6.1049,0;4.927,-6.415,0;.1598,-4.0896,0;-.47,.1707,0;-2.5901,-8.3558,0;-3.5296,-8.6981,0;-2.8887,-8.9968,0;-4.4737,-7.9065,0;-4.3004,-6.9217,0;-4.8795,-7.3275,0;1.0071,-8.1094,0;.0675,-8.4517,0;.7085,-8.7503,0;4.6042,-7.863,0;3.6646,-8.2053,0;4.3056,-8.5039,0;-1.2883,-3.7668,0;-1.6306,-2.8272,0;-1.9292,-3.4682,0;2.4742,1.0673,0;2.8156,.1274,0;3.1149,.768,0;1.6657,-.8982,0;.6809,-1.0715,0;1.2599,-1.4773,0;2.253,-1.8017,0;3.1925,-1.4593,0;2.5516,-1.1607,0;-1.6882,-6.502,0;-1.8615,-7.4868,0;1.9089,-6.2556,0;1.7357,-7.2404,0;3.6224,-5.5599,0;4.562,-5.2176,0;1.0148,-2.785,0;1.3572,-3.7245,0;-.8766,-7.6601,0;-.7033,-6.6753,0;2.7205,-7.4137,0;2.8938,-6.4289,0;-.839,-1.8831,0;.1459,-2.0564,0;.3191,-1.0715,0;-.6657,-.8982,0;3.28,-4.6204,0;4.2196,-4.278,0;1.9544,-2.4426,0;2.2967,-3.3822,0;2.9377,-3.6808,0;3.8773,-3.3384,0;3.5349,-2.3989,0;
Duplicates	CHEMBL102630_s0_p7;CHEMBL322413_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102630_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102630_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102630_s0_p7.sdf