CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102630_s0_p0 (2771)

Formula C₂₉H₅₁NO

MW 429.73

InChIKey QVSSLEUYYYXQOL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 31

Number_Rings 1

Number_Bonds 82

Rotat_Bonds 16

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.58

logP 8.4116

PSA 15.77

MR 141.526

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -62.09119

PM7_Total_Energy_ev -4731.5597

PM7_Electronic_Energy_ev -50510.88194

PM7_Dipole_Debye 3.11235

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.676

PM7_LUMO_Energy_ev 1.108

PM7_COSMO_Area_square_ang 473.46

PM7_COSMO_Volue_cubic_ang 668.9

PM7_Electron_Affinity_ev -1.108

PM7_Ionization_Energy_ev 8.676

PM7_Energy_Gap_ev 9.784

PM7_Global_Hardness_ev 4.892

PM7_Global_Softness_ev 0.2044153720359771

PM7_Chemical_Potential_ev -3.784

PM7_Electronigativity_ev 3.784

PM7_Back_Donation_Energy_ev -1.223

PM7_Electrophilicity_ev 1.4634766966475878

OPENEYE_Name (4~{E},8~{E})-~{N}-[(~{Z})-6-[(2~{R})-3,3-dimethyloxiran-2-yl]-4-methyl-hex-3-enyl]-~{N},5,9,13-tetramethyl-tetradeca-4,8,12-trien-1-amine

SMILES C(=C(C)C)CCC(=CCCC(=CCCCN(C)CCC=C(C)CCC1C(O1)(C)C)C)C

Canonical_SMILES CN(CC/C=C(CC[C@H]1OC1(C)C)/C)CCC/C=C(/CC/C=C(/CCC=C(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

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/b25-15+,26-18+,27-19-/t28-/m1/s1

AuxInfo 1/0/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)/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:.2193,-13.746,0;-1.9062,-10.8336,0;-4.0317,-7.9212,0;.2464,-3.5971,0;.046,-14.7308,0;-2.0795,-11.8184,0;-4.205,-8.906,0;-.5199,-2.9546,0;;1,0,0;.8123,-15.3734,0;-.8935,-15.0732,0;-3.0191,-12.1608,0;-5.1446,-9.2484,0;-1.4594,-3.297,0;2.6449,.5973,0;1.3033,-1.7235,0;.4928,-7.1942,0;-.5469,-13.1035,0;-2.6725,-10.1911,0;-3.0922,-7.5788,0;.0731,-4.582,0;-1.3132,-12.461,0;-3.4388,-9.5486,0;-.3466,-1.9697,0;-.1733,-.9849,0;-2.1526,-7.2365,0;-.1002,-5.5669,0;-1.213,-6.8941,0;-.2735,-6.5517,0;.5,.8682,0;.6891,-13.5748,0;-1.4364,-10.6624,0;-4.4149,-7.5999,0;.7162,-3.4259,0;-.47,.1707,0;1.1336,-14.9902,0;1.1955,-15.6946,0;.4911,-15.7565,0;-.7224,-15.543,0;-1.0647,-14.6034,0;-1.3633,-15.2444,0;-3.1903,-11.691,0;-2.8479,-12.6306,0;-3.4889,-12.332,0;-5.3158,-8.7786,0;-5.6144,-9.4196,0;-4.9734,-9.7182,0;-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;1.7957,-1.6369,0;.8108,-1.8102,0;1.3899,-2.216,0;.1715,-7.5774,0;.8141,-6.8111,0;.8759,-7.5155,0;-.2257,-12.7203,0;-.8682,-13.4866,0;-2.3512,-9.8079,0;-2.9937,-10.5742,0;-2.921,-8.0486,0;-3.2634,-7.109,0;-.4193,-4.4953,0;.5655,-4.6686,0;-1.6345,-12.8441,0;-.992,-12.0778,0;-3.76,-9.9317,0;-3.1175,-9.1654,0;.1459,-2.0564,0;-.839,-1.8831,0;.3191,-1.0715,0;-.6657,-.8982,0;-1.9814,-7.7062,0;-2.3238,-6.7667,0;-.5926,-5.4802,0;.3923,-5.6535,0;-1.0419,-7.3639,0;-1.3842,-6.4243,0;

Duplicates CHEMBL102630_s0_p0;CHEMBL322413_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102630_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102630_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102630_s0_p0.sdf

Formula	C₂₉H₅₁NO
MW	429.73
InChIKey	QVSSLEUYYYXQOL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	31
Number_Rings	1
Number_Bonds	82
Rotat_Bonds	16
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.58
logP	8.4116
PSA	15.77
MR	141.526
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-62.09119
PM7_Total_Energy_ev	-4731.5597
PM7_Electronic_Energy_ev	-50510.88194
PM7_Dipole_Debye	3.11235
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.676
PM7_LUMO_Energy_ev	1.108
PM7_COSMO_Area_square_ang	473.46
PM7_COSMO_Volue_cubic_ang	668.9
PM7_Electron_Affinity_ev	-1.108
PM7_Ionization_Energy_ev	8.676
PM7_Energy_Gap_ev	9.784
PM7_Global_Hardness_ev	4.892
PM7_Global_Softness_ev	0.2044153720359771
PM7_Chemical_Potential_ev	-3.784
PM7_Electronigativity_ev	3.784
PM7_Back_Donation_Energy_ev	-1.223
PM7_Electrophilicity_ev	1.4634766966475878
OPENEYE_Name	(4~{E},8~{E})-~{N}-[(~{Z})-6-[(2~{R})-3,3-dimethyloxiran-2-yl]-4-methyl-hex-3-enyl]-~{N},5,9,13-tetramethyl-tetradeca-4,8,12-trien-1-amine
SMILES	C(=C(C)C)CCC(=CCCC(=CCCCN(C)CCC=C(C)CCC1C(O1)(C)C)C)C
Canonical_SMILES	CN(CC/C=C(CC[C@H]1OC1(C)C)/C)CCC/C=C(/CC/C=C(/CCC=C(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
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/b25-15+,26-18+,27-19-/t28-/m1/s1
AuxInfo	1/0/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)/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:.2193,-13.746,0;-1.9062,-10.8336,0;-4.0317,-7.9212,0;.2464,-3.5971,0;.046,-14.7308,0;-2.0795,-11.8184,0;-4.205,-8.906,0;-.5199,-2.9546,0;;1,0,0;.8123,-15.3734,0;-.8935,-15.0732,0;-3.0191,-12.1608,0;-5.1446,-9.2484,0;-1.4594,-3.297,0;2.6449,.5973,0;1.3033,-1.7235,0;.4928,-7.1942,0;-.5469,-13.1035,0;-2.6725,-10.1911,0;-3.0922,-7.5788,0;.0731,-4.582,0;-1.3132,-12.461,0;-3.4388,-9.5486,0;-.3466,-1.9697,0;-.1733,-.9849,0;-2.1526,-7.2365,0;-.1002,-5.5669,0;-1.213,-6.8941,0;-.2735,-6.5517,0;.5,.8682,0;.6891,-13.5748,0;-1.4364,-10.6624,0;-4.4149,-7.5999,0;.7162,-3.4259,0;-.47,.1707,0;1.1336,-14.9902,0;1.1955,-15.6946,0;.4911,-15.7565,0;-.7224,-15.543,0;-1.0647,-14.6034,0;-1.3633,-15.2444,0;-3.1903,-11.691,0;-2.8479,-12.6306,0;-3.4889,-12.332,0;-5.3158,-8.7786,0;-5.6144,-9.4196,0;-4.9734,-9.7182,0;-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;1.7957,-1.6369,0;.8108,-1.8102,0;1.3899,-2.216,0;.1715,-7.5774,0;.8141,-6.8111,0;.8759,-7.5155,0;-.2257,-12.7203,0;-.8682,-13.4866,0;-2.3512,-9.8079,0;-2.9937,-10.5742,0;-2.921,-8.0486,0;-3.2634,-7.109,0;-.4193,-4.4953,0;.5655,-4.6686,0;-1.6345,-12.8441,0;-.992,-12.0778,0;-3.76,-9.9317,0;-3.1175,-9.1654,0;.1459,-2.0564,0;-.839,-1.8831,0;.3191,-1.0715,0;-.6657,-.8982,0;-1.9814,-7.7062,0;-2.3238,-6.7667,0;-.5926,-5.4802,0;.3923,-5.6535,0;-1.0419,-7.3639,0;-1.3842,-6.4243,0;
Duplicates	CHEMBL102630_s0_p0;CHEMBL322413_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102630_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102630_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102630_s0_p0.sdf