CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188826 (103109)

Formula C₂₂H₁₈O₂

MW 314.38

InChIKey DUCXKDDVZDDQIO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.74

logP 5.688

PSA 40.46

MR 100.868

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -16.3759

PM7_Total_Energy_ev -3535.35893

PM7_Electronic_Energy_ev -28200.26318

PM7_Dipole_Debye 1.88467

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.29

PM7_LUMO_Energy_ev -0.592

PM7_COSMO_Area_square_ang 328.61

PM7_COSMO_Volue_cubic_ang 383.3

PM7_Electron_Affinity_ev 0.592

PM7_Ionization_Energy_ev 8.29

PM7_Energy_Gap_ev 7.698

PM7_Global_Hardness_ev 3.849

PM7_Global_Softness_ev 0.2598077422707197

PM7_Chemical_Potential_ev -4.441

PM7_Electronigativity_ev 4.441

PM7_Back_Donation_Energy_ev -0.96225

PM7_Electrophilicity_ev 2.5620266302935826

OPENEYE_Name 1-(2-hydroxy-3-methyl-1-naphthyl)-3-methyl-naphthalen-2-ol

SMILES c1ccc2c(c1)cc(c(c2c3c4ccccc4cc(c3O)C)O)C

Canonical_SMILES Cc1cc2ccccc2c(c1O)c1c(O)c(C)cc2c1cccc2

InChI 1/C22H18O2/c1-13-11-15-7-3-5-9-17(15)19(21(13)23)20-18-10-6-4-8-16(18)12-14(2)22(20)24/h3-12,23-24H,1-2H3

InChI_3D 1S/C22H18O2/c1-13-11-15-7-3-5-9-17(15)19(21(13)23)20-18-10-6-4-8-16(18)12-14(2)22(20)24/h3-12,23-24H,1-2H3

AuxInfo 1/0/N:21,22,1,2,3,4,5,6,7,8,9,10,17,18,11,12,13,14,15,16,19,20,23,24/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/rA:42nCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;;d5s9;d6s10;d7s11;d8s12;s13;s14s15;d9;d10;d15s17;d16s18;s17;s18;s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s22;s23;s24;/rC:;5.1977,4.7748,0;0,1.0057,0;5.1977,3.7691,0;.8679,-.4978,0;4.3298,5.2726,0;.8679,1.5135,0;4.3298,3.2613,0;2.6038,-.4989,0;2.5939,5.2737,0;1.7371,0,0;3.4606,4.7748,0;1.7358,1.0057,0;3.4619,3.7691,0;2.6012,1.5124,0;2.5965,3.2624,0;3.4748,.0022,0;1.7229,4.7726,0;3.4735,1.0079,0;1.7242,3.7669,0;4.3408,-.4979,0;.857,5.2727,0;4.3394,1.5081,0;.8583,3.2667,0;-.4327,-.2506,0;5.6304,5.0254,0;-.4337,1.2544,0;5.6315,3.5203,0;.8677,-.9978,0;4.33,5.7726,0;.8679,2.0135,0;4.3298,2.7613,0;2.6037,-.9989,0;2.594,5.7737,0;4.5908,-.0649,0;4.0907,-.9309,0;4.7738,-.748,0;.6069,4.8397,0;1.107,5.7057,0;.424,5.5227,0;4.7725,1.2583,0;.4253,3.5165,0;

Duplicates ChEBI188826

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188826.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188826.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188826.sdf

Formula	C₂₂H₁₈O₂
MW	314.38
InChIKey	DUCXKDDVZDDQIO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.74
logP	5.688
PSA	40.46
MR	100.868
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-16.3759
PM7_Total_Energy_ev	-3535.35893
PM7_Electronic_Energy_ev	-28200.26318
PM7_Dipole_Debye	1.88467
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.29
PM7_LUMO_Energy_ev	-0.592
PM7_COSMO_Area_square_ang	328.61
PM7_COSMO_Volue_cubic_ang	383.3
PM7_Electron_Affinity_ev	0.592
PM7_Ionization_Energy_ev	8.29
PM7_Energy_Gap_ev	7.698
PM7_Global_Hardness_ev	3.849
PM7_Global_Softness_ev	0.2598077422707197
PM7_Chemical_Potential_ev	-4.441
PM7_Electronigativity_ev	4.441
PM7_Back_Donation_Energy_ev	-0.96225
PM7_Electrophilicity_ev	2.5620266302935826
OPENEYE_Name	1-(2-hydroxy-3-methyl-1-naphthyl)-3-methyl-naphthalen-2-ol
SMILES	c1ccc2c(c1)cc(c(c2c3c4ccccc4cc(c3O)C)O)C
Canonical_SMILES	Cc1cc2ccccc2c(c1O)c1c(O)c(C)cc2c1cccc2
InChI	1/C22H18O2/c1-13-11-15-7-3-5-9-17(15)19(21(13)23)20-18-10-6-4-8-16(18)12-14(2)22(20)24/h3-12,23-24H,1-2H3
InChI_3D	1S/C22H18O2/c1-13-11-15-7-3-5-9-17(15)19(21(13)23)20-18-10-6-4-8-16(18)12-14(2)22(20)24/h3-12,23-24H,1-2H3
AuxInfo	1/0/N:21,22,1,2,3,4,5,6,7,8,9,10,17,18,11,12,13,14,15,16,19,20,23,24/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/rA:42nCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;;d5s9;d6s10;d7s11;d8s12;s13;s14s15;d9;d10;d15s17;d16s18;s17;s18;s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s22;s23;s24;/rC:;5.1977,4.7748,0;0,1.0057,0;5.1977,3.7691,0;.8679,-.4978,0;4.3298,5.2726,0;.8679,1.5135,0;4.3298,3.2613,0;2.6038,-.4989,0;2.5939,5.2737,0;1.7371,0,0;3.4606,4.7748,0;1.7358,1.0057,0;3.4619,3.7691,0;2.6012,1.5124,0;2.5965,3.2624,0;3.4748,.0022,0;1.7229,4.7726,0;3.4735,1.0079,0;1.7242,3.7669,0;4.3408,-.4979,0;.857,5.2727,0;4.3394,1.5081,0;.8583,3.2667,0;-.4327,-.2506,0;5.6304,5.0254,0;-.4337,1.2544,0;5.6315,3.5203,0;.8677,-.9978,0;4.33,5.7726,0;.8679,2.0135,0;4.3298,2.7613,0;2.6037,-.9989,0;2.594,5.7737,0;4.5908,-.0649,0;4.0907,-.9309,0;4.7738,-.748,0;.6069,4.8397,0;1.107,5.7057,0;.424,5.5227,0;4.7725,1.2583,0;.4253,3.5165,0;
Duplicates	ChEBI188826
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188826.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188826.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188826.sdf