CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185985 (100560)

Formula C₂₆H₂₄O₂

MW 368.47

InChIKey RSUMDJRTAFBISX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 7

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 7.22

logP 6.793

PSA 26.3

MR 117.049

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -6.4038

PM7_Total_Energy_ev -4107.30392

PM7_Electronic_Energy_ev -33792.35951

PM7_Dipole_Debye 4.64647

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.484

PM7_LUMO_Energy_ev -0.988

PM7_COSMO_Area_square_ang 409.61

PM7_COSMO_Volue_cubic_ang 462.96

PM7_Electron_Affinity_ev 0.988

PM7_Ionization_Energy_ev 8.484

PM7_Energy_Gap_ev 7.496

PM7_Global_Hardness_ev 3.748

PM7_Global_Softness_ev 0.26680896478121663

PM7_Chemical_Potential_ev -4.736

PM7_Electronigativity_ev 4.736

PM7_Back_Donation_Energy_ev -0.937

PM7_Electrophilicity_ev 2.992221985058698

OPENEYE_Name 1-naphthyl-(4-pentoxy-1-naphthyl)methanone

SMILES c1ccc2c(c1)cccc2C(=O)c3ccc(c4c3cccc4)OCCCCC

Canonical_SMILES CCCCCOc1ccc(c2c1cccc2)C(=O)c1cccc2c1cccc2

InChI 1/C26H24O2/c1-2-3-8-18-28-25-17-16-24(21-13-6-7-14-22(21)25)26(27)23-15-9-11-19-10-4-5-12-20(19)23/h4-7,9-17H,2-3,8,18H2,1H3

InChI_3D 1S/C26H24O2/c1-2-3-8-18-28-25-17-16-24(21-13-6-7-14-22(21)25)26(27)23-15-9-11-19-10-4-5-12-20(19)23/h4-7,9-17H,2-3,8,18H2,1H3

AuxInfo 1/0/N:22,23,24,1,2,3,4,25,5,6,10,7,8,9,11,12,13,26,14,15,16,17,18,19,20,21,27,28/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s2;s3;s4;d5;s5;;s12;d6s10;d7s14;d8;d9s16;d11s15;d12s16;d13s17;s18s19;;s22;s23;s24;s25;d21;s20s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;/rC:;0,1.0057,0;2.5864,5.5167,0;3.4559,6.022,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.592,4.5162,0;4.331,5.5267,0;2.6038,-.4989,0;3.4735,1.0079,0;4.3341,2.5134,0;5.203,3.0198,0;1.7371,0,0;1.7358,1.0057,0;3.4591,4.0147,0;4.328,4.5211,0;2.6012,1.5124,0;3.4632,3.0147,0;5.2009,4.0275,0;2.5985,2.5124,0;10.4079,2.0559,0;9.5392,2.5511,0;8.6704,3.0464,0;7.8017,3.5417,0;6.933,4.0369,0;1.7312,3.0101,0;6.0642,4.5322,0;-.4327,-.2506,0;-.4337,1.2544,0;2.1523,5.7649,0;3.4531,6.5219,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.1596,4.2651,0;4.7634,5.7779,0;2.6037,-.9989,0;3.9064,1.258,0;4.3354,2.0134,0;5.6368,2.7711,0;10.6556,2.4902,0;10.1603,1.6215,0;10.8423,1.8082,0;9.7868,2.9855,0;9.2916,2.1168,0;8.9181,3.4808,0;8.4228,2.612,0;8.0493,3.976,0;7.5541,3.1073,0;7.1806,4.4713,0;6.6853,3.6026,0;

Duplicates ChEBI185985

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185985.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185985.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185985.sdf

Formula	C₂₆H₂₄O₂
MW	368.47
InChIKey	RSUMDJRTAFBISX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	7
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	7.22
logP	6.793
PSA	26.3
MR	117.049
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-6.4038
PM7_Total_Energy_ev	-4107.30392
PM7_Electronic_Energy_ev	-33792.35951
PM7_Dipole_Debye	4.64647
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.484
PM7_LUMO_Energy_ev	-0.988
PM7_COSMO_Area_square_ang	409.61
PM7_COSMO_Volue_cubic_ang	462.96
PM7_Electron_Affinity_ev	0.988
PM7_Ionization_Energy_ev	8.484
PM7_Energy_Gap_ev	7.496
PM7_Global_Hardness_ev	3.748
PM7_Global_Softness_ev	0.26680896478121663
PM7_Chemical_Potential_ev	-4.736
PM7_Electronigativity_ev	4.736
PM7_Back_Donation_Energy_ev	-0.937
PM7_Electrophilicity_ev	2.992221985058698
OPENEYE_Name	1-naphthyl-(4-pentoxy-1-naphthyl)methanone
SMILES	c1ccc2c(c1)cccc2C(=O)c3ccc(c4c3cccc4)OCCCCC
Canonical_SMILES	CCCCCOc1ccc(c2c1cccc2)C(=O)c1cccc2c1cccc2
InChI	1/C26H24O2/c1-2-3-8-18-28-25-17-16-24(21-13-6-7-14-22(21)25)26(27)23-15-9-11-19-10-4-5-12-20(19)23/h4-7,9-17H,2-3,8,18H2,1H3
InChI_3D	1S/C26H24O2/c1-2-3-8-18-28-25-17-16-24(21-13-6-7-14-22(21)25)26(27)23-15-9-11-19-10-4-5-12-20(19)23/h4-7,9-17H,2-3,8,18H2,1H3
AuxInfo	1/0/N:22,23,24,1,2,3,4,25,5,6,10,7,8,9,11,12,13,26,14,15,16,17,18,19,20,21,27,28/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s2;s3;s4;d5;s5;;s12;d6s10;d7s14;d8;d9s16;d11s15;d12s16;d13s17;s18s19;;s22;s23;s24;s25;d21;s20s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;/rC:;0,1.0057,0;2.5864,5.5167,0;3.4559,6.022,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.592,4.5162,0;4.331,5.5267,0;2.6038,-.4989,0;3.4735,1.0079,0;4.3341,2.5134,0;5.203,3.0198,0;1.7371,0,0;1.7358,1.0057,0;3.4591,4.0147,0;4.328,4.5211,0;2.6012,1.5124,0;3.4632,3.0147,0;5.2009,4.0275,0;2.5985,2.5124,0;10.4079,2.0559,0;9.5392,2.5511,0;8.6704,3.0464,0;7.8017,3.5417,0;6.933,4.0369,0;1.7312,3.0101,0;6.0642,4.5322,0;-.4327,-.2506,0;-.4337,1.2544,0;2.1523,5.7649,0;3.4531,6.5219,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.1596,4.2651,0;4.7634,5.7779,0;2.6037,-.9989,0;3.9064,1.258,0;4.3354,2.0134,0;5.6368,2.7711,0;10.6556,2.4902,0;10.1603,1.6215,0;10.8423,1.8082,0;9.7868,2.9855,0;9.2916,2.1168,0;8.9181,3.4808,0;8.4228,2.612,0;8.0493,3.976,0;7.5541,3.1073,0;7.1806,4.4713,0;6.6853,3.6026,0;
Duplicates	ChEBI185985
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185985.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185985.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185985.sdf