CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190258 (104351)

Formula C₂₈H₃₉NO

MW 405.62

InChIKey QYURLADRFYOWFT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 71

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 2

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 5.97

logP 8.0673

PSA 28.32

MR 132.185

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -8.03945

PM7_Total_Energy_ev -4446.13209

PM7_Electronic_Energy_ev -45635.16521

PM7_Dipole_Debye 3.00491

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.322

PM7_LUMO_Energy_ev -0.073

PM7_COSMO_Area_square_ang 403.93

PM7_COSMO_Volue_cubic_ang 592.66

PM7_Electron_Affinity_ev 0.073

PM7_Ionization_Energy_ev 8.322

PM7_Energy_Gap_ev 8.249

PM7_Global_Hardness_ev 4.1245

PM7_Global_Softness_ev 0.24245363074312037

PM7_Chemical_Potential_ev -4.1975

PM7_Electronigativity_ev 4.1975

PM7_Back_Donation_Energy_ev -1.031125

PM7_Electrophilicity_ev 2.135896017699115

OPENEYE_Name 3-[(2~{E},6~{E})-3,7-dimethyl-9-[(2~{S},3~{S})-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]nona-2,6-dienyl]-1~{H}-indole

SMILES c1ccc2c(c1)c(c[nH]2)CC=C(C)CCC=C(C)CCC3C(O3)(C)CCC=C(C)C

Canonical_SMILES C/C(=CCC/C(=C/Cc1c[nH]c2c1cccc2)/C)/CC[C@@H]1O[C@@]1(C)CCC=C(C)C

InChI 1/C28H39NO/c1-21(2)10-9-19-28(5)27(30-28)18-16-23(4)12-8-11-22(3)15-17-24-20-29-26-14-7-6-13-25(24)26/h6-7,10,12-15,20,27,29H,8-9,11,16-19H2,1-5H3

InChI_3D 1S/C28H39NO/c1-21(2)10-9-19-28(5)27(30-28)18-16-23(4)12-8-11-22(3)15-17-24-20-29-26-14-7-6-13-25(24)26/h6-7,10,12-15,20,27,29H,8-9,11,16-19H2,1-5H3/b22-15+,23-12+/t27-,28-/m0/s1

AuxInfo 1/0/N:18,19,17,20,21,1,2,23,24,10,25,11,3,4,9,26,22,27,28,5,13,12,14,7,6,8,15,16,29,30/E:(1,2)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;;;w9;d10;w11;;s15;s12;s13;s13;s14;s16;s7s9;s11;s10;s12s23;s14;s15s26;s16s24;s5s8;s15s16;s1;s2;s3;s4;s5;s9;s10;s11;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.3117,-2.2146,0;.8192,-5.8986,0;5.2168,-5.2758,0;4.2899,-2.4226,0;.6787,-4.9086,0;6.1949,-5.4838,0;4.6018,-7.0528,0;3.6023,-7.0186,0;4.959,-1.6795,0;-.249,-4.5353,0;1.4658,-4.2918,0;6.8641,-4.7407,0;3.2403,-8.7307,0;3.0028,-1.2636,0;4.9078,-4.3247,0;1.7469,-6.2719,0;4.5988,-3.3737,0;6.5039,-6.4349,0;5.5528,-6.7438,0;2.6746,-6.6453,0;2.6938,1.3169,0;4.1318,-6.168,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;2.9772,-2.5862,0;.4256,-6.207,0;4.8822,-5.6474,0;4.6715,-7.5479,0;4.5875,-1.3449,0;5.3306,-2.0141,0;5.2936,-1.3079,0;-.4357,-4.9991,0;-.0624,-4.0714,0;-.7129,-4.3486,0;1.1574,-3.8982,0;1.7742,-4.6854,0;1.8594,-3.9834,0;6.4925,-4.4061,0;7.2356,-5.0753,0;7.1987,-4.3691,0;2.7511,-8.6273,0;3.7294,-8.8341,0;3.1368,-9.2199,0;2.5272,-1.4181,0;3.4783,-1.1091,0;4.4323,-4.4792,0;5.3834,-4.1703,0;1.9336,-5.8081,0;1.5603,-6.7358,0;4.1233,-3.5282,0;5.0744,-3.2192,0;6.9794,-6.2804,0;6.6584,-6.9104,0;5.3983,-6.2683,0;5.7073,-7.2194,0;2.488,-7.1091,0;2.8613,-6.1814,0;2.8483,1.7924,0;

Duplicates ChEBI190258

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190258.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190258.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190258.sdf

Formula	C₂₈H₃₉NO
MW	405.62
InChIKey	QYURLADRFYOWFT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	71
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	2
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	5.97
logP	8.0673
PSA	28.32
MR	132.185
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-8.03945
PM7_Total_Energy_ev	-4446.13209
PM7_Electronic_Energy_ev	-45635.16521
PM7_Dipole_Debye	3.00491
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.322
PM7_LUMO_Energy_ev	-0.073
PM7_COSMO_Area_square_ang	403.93
PM7_COSMO_Volue_cubic_ang	592.66
PM7_Electron_Affinity_ev	0.073
PM7_Ionization_Energy_ev	8.322
PM7_Energy_Gap_ev	8.249
PM7_Global_Hardness_ev	4.1245
PM7_Global_Softness_ev	0.24245363074312037
PM7_Chemical_Potential_ev	-4.1975
PM7_Electronigativity_ev	4.1975
PM7_Back_Donation_Energy_ev	-1.031125
PM7_Electrophilicity_ev	2.135896017699115
OPENEYE_Name	3-[(2~{E},6~{E})-3,7-dimethyl-9-[(2~{S},3~{S})-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]nona-2,6-dienyl]-1~{H}-indole
SMILES	c1ccc2c(c1)c(c[nH]2)CC=C(C)CCC=C(C)CCC3C(O3)(C)CCC=C(C)C
Canonical_SMILES	C/C(=CCC/C(=C/Cc1c[nH]c2c1cccc2)/C)/CC[C@@H]1O[C@@]1(C)CCC=C(C)C
InChI	1/C28H39NO/c1-21(2)10-9-19-28(5)27(30-28)18-16-23(4)12-8-11-22(3)15-17-24-20-29-26-14-7-6-13-25(24)26/h6-7,10,12-15,20,27,29H,8-9,11,16-19H2,1-5H3
InChI_3D	1S/C28H39NO/c1-21(2)10-9-19-28(5)27(30-28)18-16-23(4)12-8-11-22(3)15-17-24-20-29-26-14-7-6-13-25(24)26/h6-7,10,12-15,20,27,29H,8-9,11,16-19H2,1-5H3/b22-15+,23-12+/t27-,28-/m0/s1
AuxInfo	1/0/N:18,19,17,20,21,1,2,23,24,10,25,11,3,4,9,26,22,27,28,5,13,12,14,7,6,8,15,16,29,30/E:(1,2)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;;;w9;d10;w11;;s15;s12;s13;s13;s14;s16;s7s9;s11;s10;s12s23;s14;s15s26;s16s24;s5s8;s15s16;s1;s2;s3;s4;s5;s9;s10;s11;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.3117,-2.2146,0;.8192,-5.8986,0;5.2168,-5.2758,0;4.2899,-2.4226,0;.6787,-4.9086,0;6.1949,-5.4838,0;4.6018,-7.0528,0;3.6023,-7.0186,0;4.959,-1.6795,0;-.249,-4.5353,0;1.4658,-4.2918,0;6.8641,-4.7407,0;3.2403,-8.7307,0;3.0028,-1.2636,0;4.9078,-4.3247,0;1.7469,-6.2719,0;4.5988,-3.3737,0;6.5039,-6.4349,0;5.5528,-6.7438,0;2.6746,-6.6453,0;2.6938,1.3169,0;4.1318,-6.168,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;2.9772,-2.5862,0;.4256,-6.207,0;4.8822,-5.6474,0;4.6715,-7.5479,0;4.5875,-1.3449,0;5.3306,-2.0141,0;5.2936,-1.3079,0;-.4357,-4.9991,0;-.0624,-4.0714,0;-.7129,-4.3486,0;1.1574,-3.8982,0;1.7742,-4.6854,0;1.8594,-3.9834,0;6.4925,-4.4061,0;7.2356,-5.0753,0;7.1987,-4.3691,0;2.7511,-8.6273,0;3.7294,-8.8341,0;3.1368,-9.2199,0;2.5272,-1.4181,0;3.4783,-1.1091,0;4.4323,-4.4792,0;5.3834,-4.1703,0;1.9336,-5.8081,0;1.5603,-6.7358,0;4.1233,-3.5282,0;5.0744,-3.2192,0;6.9794,-6.2804,0;6.6584,-6.9104,0;5.3983,-6.2683,0;5.7073,-7.2194,0;2.488,-7.1091,0;2.8613,-6.1814,0;2.8483,1.7924,0;
Duplicates	ChEBI190258
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190258.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190258.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190258.sdf