CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188545 (102851)

Formula C₂₉H₃₂O

MW 396.57

InChIKey IGFCNMGYSGHMDO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 9.29

logP 8.3758

PSA 13.14

MR 129.877

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 5.31651

PM7_Total_Energy_ev -4289.04664

PM7_Electronic_Energy_ev -39956.48102

PM7_Dipole_Debye 1.00625

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.843

PM7_LUMO_Energy_ev -0.366

PM7_COSMO_Area_square_ang 446.82

PM7_COSMO_Volue_cubic_ang 532.86

PM7_Electron_Affinity_ev 0.366

PM7_Ionization_Energy_ev 8.843

PM7_Energy_Gap_ev 8.477

PM7_Global_Hardness_ev 4.2385

PM7_Global_Softness_ev 0.23593252329833667

PM7_Chemical_Potential_ev -4.6045

PM7_Electronigativity_ev 4.6045

PM7_Back_Donation_Energy_ev -1.059625

PM7_Electrophilicity_ev 2.501052288545476

OPENEYE_Name 3-[(2,6-dibutylphenyl)methyl]-5-phenyl-benzofuran

SMILES c1ccc(cc1)c2ccc3c(c2)c(co3)Cc4c(cccc4CCCC)CCCC

Canonical_SMILES CCCCc1cccc(c1Cc1coc2c1cc(cc2)c1ccccc1)CCCC

InChI 1/C29H32O/c1-3-5-11-23-15-10-16-24(12-6-4-2)27(23)20-26-21-30-29-18-17-25(19-28(26)29)22-13-8-7-9-14-22/h7-10,13-19,21H,3-6,11-12,20H2,1-2H3

InChI_3D 1S/C29H32O/c1-3-5-11-23-15-10-16-24(12-6-4-2)27(23)20-26-21-30-29-18-17-25(19-28(26)29)22-13-8-7-9-14-22/h7-10,13-19,21H,3-6,11-12,20H2,1-2H3

AuxInfo 1/0/N:21,22,26,27,28,29,1,2,3,4,24,25,5,6,8,9,7,10,11,23,12,14,16,17,15,18,19,13,20,30/E:(1,2)(3,4)(5,6)(8,9)(11,12)(13,14)(15,16)(23,24)/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;;d4;s4;d7;;;s11;d5s6;s7d11s14;s8;d9;d12s13;d16s17;s10d13;;;s18s19;s16;s17;s21;s22;s24s26;s25s27;s12s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;/rC:-2.6049,-1.509,0;-2.6093,-.5089,0;-1.7396,-2.0102,0;3.9329,-4.1267,0;-1.7395,-.0051,0;-.8698,-1.5064,0;0,1.0058,0;2.9541,-3.9216,0;4.6042,-3.3855,0;.868,1.5138,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;-.8653,-.5013,0;;2.6436,-2.9655,0;4.2937,-2.4295,0;2.6938,-.3125,0;3.3117,-2.2146,0;1.736,1.0058,0;.3155,-5.5429,0;6.9791,.5351,0;3.0028,-1.2636,0;.9307,-2.6067,0;4.965,-1.6883,0;.5206,-4.5642,0;6.3077,-.2061,0;.7257,-3.5854,0;5.6364,-.9472,0;2.6938,1.3169,0;-3.0376,-1.7596,0;-3.043,-.2602,0;-1.7396,-2.5102,0;4.0874,-4.6022,0;-1.7416,.4949,0;-.4371,-1.757,0;-.4337,1.2545,0;2.6201,-4.2936,0;5.0932,-3.4902,0;.868,2.0138,0;.8677,-.9978,0;3.7858,.5023,0;-.1738,-5.4404,0;.8049,-5.6454,0;.213,-6.0323,0;6.6085,.8707,0;7.3497,.1994,0;7.3148,.9056,0;2.5272,-1.4181,0;3.4783,-1.1091,0;.4414,-2.5041,0;1.0333,-2.1173,0;4.5944,-1.3527,0;5.3356,-2.024,0;1.01,-4.6667,0;.0312,-4.4616,0;6.6783,-.5417,0;5.9372,.1296,0;.2363,-3.4829,0;1.215,-3.6879,0;5.2658,-.6115,0;6.0069,-1.2829,0;

Duplicates ChEBI188545

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188545.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188545.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188545.sdf

Formula	C₂₉H₃₂O
MW	396.57
InChIKey	IGFCNMGYSGHMDO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	9.29
logP	8.3758
PSA	13.14
MR	129.877
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	5.31651
PM7_Total_Energy_ev	-4289.04664
PM7_Electronic_Energy_ev	-39956.48102
PM7_Dipole_Debye	1.00625
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.843
PM7_LUMO_Energy_ev	-0.366
PM7_COSMO_Area_square_ang	446.82
PM7_COSMO_Volue_cubic_ang	532.86
PM7_Electron_Affinity_ev	0.366
PM7_Ionization_Energy_ev	8.843
PM7_Energy_Gap_ev	8.477
PM7_Global_Hardness_ev	4.2385
PM7_Global_Softness_ev	0.23593252329833667
PM7_Chemical_Potential_ev	-4.6045
PM7_Electronigativity_ev	4.6045
PM7_Back_Donation_Energy_ev	-1.059625
PM7_Electrophilicity_ev	2.501052288545476
OPENEYE_Name	3-[(2,6-dibutylphenyl)methyl]-5-phenyl-benzofuran
SMILES	c1ccc(cc1)c2ccc3c(c2)c(co3)Cc4c(cccc4CCCC)CCCC
Canonical_SMILES	CCCCc1cccc(c1Cc1coc2c1cc(cc2)c1ccccc1)CCCC
InChI	1/C29H32O/c1-3-5-11-23-15-10-16-24(12-6-4-2)27(23)20-26-21-30-29-18-17-25(19-28(26)29)22-13-8-7-9-14-22/h7-10,13-19,21H,3-6,11-12,20H2,1-2H3
InChI_3D	1S/C29H32O/c1-3-5-11-23-15-10-16-24(12-6-4-2)27(23)20-26-21-30-29-18-17-25(19-28(26)29)22-13-8-7-9-14-22/h7-10,13-19,21H,3-6,11-12,20H2,1-2H3
AuxInfo	1/0/N:21,22,26,27,28,29,1,2,3,4,24,25,5,6,8,9,7,10,11,23,12,14,16,17,15,18,19,13,20,30/E:(1,2)(3,4)(5,6)(8,9)(11,12)(13,14)(15,16)(23,24)/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;;d4;s4;d7;;;s11;d5s6;s7d11s14;s8;d9;d12s13;d16s17;s10d13;;;s18s19;s16;s17;s21;s22;s24s26;s25s27;s12s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;/rC:-2.6049,-1.509,0;-2.6093,-.5089,0;-1.7396,-2.0102,0;3.9329,-4.1267,0;-1.7395,-.0051,0;-.8698,-1.5064,0;0,1.0058,0;2.9541,-3.9216,0;4.6042,-3.3855,0;.868,1.5138,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;-.8653,-.5013,0;;2.6436,-2.9655,0;4.2937,-2.4295,0;2.6938,-.3125,0;3.3117,-2.2146,0;1.736,1.0058,0;.3155,-5.5429,0;6.9791,.5351,0;3.0028,-1.2636,0;.9307,-2.6067,0;4.965,-1.6883,0;.5206,-4.5642,0;6.3077,-.2061,0;.7257,-3.5854,0;5.6364,-.9472,0;2.6938,1.3169,0;-3.0376,-1.7596,0;-3.043,-.2602,0;-1.7396,-2.5102,0;4.0874,-4.6022,0;-1.7416,.4949,0;-.4371,-1.757,0;-.4337,1.2545,0;2.6201,-4.2936,0;5.0932,-3.4902,0;.868,2.0138,0;.8677,-.9978,0;3.7858,.5023,0;-.1738,-5.4404,0;.8049,-5.6454,0;.213,-6.0323,0;6.6085,.8707,0;7.3497,.1994,0;7.3148,.9056,0;2.5272,-1.4181,0;3.4783,-1.1091,0;.4414,-2.5041,0;1.0333,-2.1173,0;4.5944,-1.3527,0;5.3356,-2.024,0;1.01,-4.6667,0;.0312,-4.4616,0;6.6783,-.5417,0;5.9372,.1296,0;.2363,-3.4829,0;1.215,-3.6879,0;5.2658,-.6115,0;6.0069,-1.2829,0;
Duplicates	ChEBI188545
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188545.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188545.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188545.sdf