CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188799 (103087)

Formula C₃₂H₂₄O₂

MW 440.54

InChIKey XSKXTEUIUAXHLX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 34

Number_Rings 6

Number_Bonds 63

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 8.37

logP 8.4008

PSA 18.46

MR 141.867

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 52.13651

PM7_Total_Energy_ev -4842.98383

PM7_Electronic_Energy_ev -46707.36541

PM7_Dipole_Debye 1.92677

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.467

PM7_LUMO_Energy_ev -0.798

PM7_COSMO_Area_square_ang 424.35

PM7_COSMO_Volue_cubic_ang 543.21

PM7_Electron_Affinity_ev 0.798

PM7_Ionization_Energy_ev 8.467

PM7_Energy_Gap_ev 7.669

PM7_Global_Hardness_ev 3.8345

PM7_Global_Softness_ev 0.26079019428869477

PM7_Chemical_Potential_ev -4.6325

PM7_Electronigativity_ev 4.6325

PM7_Back_Donation_Energy_ev -0.958625

PM7_Electrophilicity_ev 2.798286119441909

OPENEYE_Name 2-benzyloxy-1-(2-methoxy-1-naphthyl)phenanthrene

SMILES c1ccc(cc1)COc2ccc3c4ccccc4ccc3c2c5c6ccccc6ccc5OC

Canonical_SMILES COc1ccc2c(c1c1c(OCc3ccccc3)ccc3c1ccc1c3cccc1)cccc2

InChI 1/C32H24O2/c1-33-29-19-16-24-12-6-8-14-26(24)31(29)32-28-17-15-23-11-5-7-13-25(23)27(28)18-20-30(32)34-21-22-9-3-2-4-10-22/h2-20H,21H2,1H3

InChI_3D 1S/C32H24O2/c1-33-29-19-16-24-12-6-8-14-26(24)31(29)32-28-17-15-23-11-5-7-13-25(23)27(28)18-20-30(32)34-21-22-9-3-2-4-10-22/h2-20H,21H2,1H3

AuxInfo 1/0/N:31,1,6,7,2,3,4,5,16,17,8,9,10,11,12,14,13,15,18,19,32,28,20,21,22,24,23,25,29,30,26,27,33,34/E:(3,4)(9,10)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;d3;d1;s1;s2;s3;s4;s5;;d12;;;s6;d7;d14;d15;d8s12;d9s14;d10s20;s15s22;d11s21;s13d23;s24;s25s26;d16s17;s18d26;s19d27;;s28;s29s31;s30s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s31;s31;s31;s32;s32;/rC:8.0337,-3.5117,0;;8.4242,2.365,0;.4981,-.8737,0;7.9179,1.4961,0;8.5394,-2.649,0;7.0337,-3.5109,0;.5098,.866,0;7.9249,3.2321,0;1.5058,-.8814,0;6.9123,1.4942,0;2.0203,1.7335,0;3.0288,1.7326,0;6.4256,4.1069,0;3.5212,-.8973,0;8.0401,-1.7766,0;6.5343,-2.6385,0;5.4207,4.1125,0;4.5328,-.9029,0;1.5098,.8605,0;6.9233,3.2395,0;2.0078,-.0133,0;3.0202,-.024,0;6.4181,2.3699,0;3.5288,.8513,0;5.4153,2.3678,0;4.5383,.8534,0;7.035,-1.767,0;4.9156,3.2429,0;5.0414,-.0275,0;3.4188,4.1144,0;6.5382,-.8991,0;3.9156,3.2466,0;6.0414,-.0312,0;8.2821,-3.9457,0;-.5,.0035,0;8.9242,2.3637,0;.2453,-1.3051,0;8.1674,1.0628,0;9.0394,-2.6516,0;6.7827,-3.9434,0;.2628,1.3007,0;8.1768,3.664,0;1.754,-1.3155,0;6.6606,1.0622,0;1.7717,2.1673,0;3.2806,2.1646,0;6.6774,4.5389,0;3.2694,-1.3293,0;8.2929,-1.3453,0;6.0343,-2.6382,0;5.1725,4.5465,0;4.781,-1.3369,0;2.9848,3.866,0;3.8527,4.3628,0;3.1704,4.5484,0;6.9721,-.6507,0;6.1042,-1.1475,0;

Duplicates ChEBI188799

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188799.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188799.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188799.sdf

Formula	C₃₂H₂₄O₂
MW	440.54
InChIKey	XSKXTEUIUAXHLX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	34
Number_Rings	6
Number_Bonds	63
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	8.37
logP	8.4008
PSA	18.46
MR	141.867
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	52.13651
PM7_Total_Energy_ev	-4842.98383
PM7_Electronic_Energy_ev	-46707.36541
PM7_Dipole_Debye	1.92677
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.467
PM7_LUMO_Energy_ev	-0.798
PM7_COSMO_Area_square_ang	424.35
PM7_COSMO_Volue_cubic_ang	543.21
PM7_Electron_Affinity_ev	0.798
PM7_Ionization_Energy_ev	8.467
PM7_Energy_Gap_ev	7.669
PM7_Global_Hardness_ev	3.8345
PM7_Global_Softness_ev	0.26079019428869477
PM7_Chemical_Potential_ev	-4.6325
PM7_Electronigativity_ev	4.6325
PM7_Back_Donation_Energy_ev	-0.958625
PM7_Electrophilicity_ev	2.798286119441909
OPENEYE_Name	2-benzyloxy-1-(2-methoxy-1-naphthyl)phenanthrene
SMILES	c1ccc(cc1)COc2ccc3c4ccccc4ccc3c2c5c6ccccc6ccc5OC
Canonical_SMILES	COc1ccc2c(c1c1c(OCc3ccccc3)ccc3c1ccc1c3cccc1)cccc2
InChI	1/C32H24O2/c1-33-29-19-16-24-12-6-8-14-26(24)31(29)32-28-17-15-23-11-5-7-13-25(23)27(28)18-20-30(32)34-21-22-9-3-2-4-10-22/h2-20H,21H2,1H3
InChI_3D	1S/C32H24O2/c1-33-29-19-16-24-12-6-8-14-26(24)31(29)32-28-17-15-23-11-5-7-13-25(23)27(28)18-20-30(32)34-21-22-9-3-2-4-10-22/h2-20H,21H2,1H3
AuxInfo	1/0/N:31,1,6,7,2,3,4,5,16,17,8,9,10,11,12,14,13,15,18,19,32,28,20,21,22,24,23,25,29,30,26,27,33,34/E:(3,4)(9,10)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;d3;d1;s1;s2;s3;s4;s5;;d12;;;s6;d7;d14;d15;d8s12;d9s14;d10s20;s15s22;d11s21;s13d23;s24;s25s26;d16s17;s18d26;s19d27;;s28;s29s31;s30s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s31;s31;s31;s32;s32;/rC:8.0337,-3.5117,0;;8.4242,2.365,0;.4981,-.8737,0;7.9179,1.4961,0;8.5394,-2.649,0;7.0337,-3.5109,0;.5098,.866,0;7.9249,3.2321,0;1.5058,-.8814,0;6.9123,1.4942,0;2.0203,1.7335,0;3.0288,1.7326,0;6.4256,4.1069,0;3.5212,-.8973,0;8.0401,-1.7766,0;6.5343,-2.6385,0;5.4207,4.1125,0;4.5328,-.9029,0;1.5098,.8605,0;6.9233,3.2395,0;2.0078,-.0133,0;3.0202,-.024,0;6.4181,2.3699,0;3.5288,.8513,0;5.4153,2.3678,0;4.5383,.8534,0;7.035,-1.767,0;4.9156,3.2429,0;5.0414,-.0275,0;3.4188,4.1144,0;6.5382,-.8991,0;3.9156,3.2466,0;6.0414,-.0312,0;8.2821,-3.9457,0;-.5,.0035,0;8.9242,2.3637,0;.2453,-1.3051,0;8.1674,1.0628,0;9.0394,-2.6516,0;6.7827,-3.9434,0;.2628,1.3007,0;8.1768,3.664,0;1.754,-1.3155,0;6.6606,1.0622,0;1.7717,2.1673,0;3.2806,2.1646,0;6.6774,4.5389,0;3.2694,-1.3293,0;8.2929,-1.3453,0;6.0343,-2.6382,0;5.1725,4.5465,0;4.781,-1.3369,0;2.9848,3.866,0;3.8527,4.3628,0;3.1704,4.5484,0;6.9721,-.6507,0;6.1042,-1.1475,0;
Duplicates	ChEBI188799
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188799.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188799.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188799.sdf