CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3141 (1042)

Formula C₃₀H₂₄O₆

MW 480.52

InChIKey LCCDZCVHGDFKNQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 36

Number_Rings 6

Number_Bonds 65

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.89

logP 6.2652

PSA 99.38

MR 141.22

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -146.16174

PM7_Total_Energy_ev -5779.48116

PM7_Electronic_Energy_ev -53509.92456

PM7_Dipole_Debye 2.5541

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.406

PM7_LUMO_Energy_ev -1.11

PM7_COSMO_Area_square_ang 449.21

PM7_COSMO_Volue_cubic_ang 549.32

PM7_Electron_Affinity_ev 1.11

PM7_Ionization_Energy_ev 8.406

PM7_Energy_Gap_ev 7.296

PM7_Global_Hardness_ev 3.648

PM7_Global_Softness_ev 0.2741228070175439

PM7_Chemical_Potential_ev -4.758

PM7_Electronigativity_ev 4.758

PM7_Back_Donation_Energy_ev -0.912

PM7_Electrophilicity_ev 3.1028733552631578

OPENEYE_Name 1-(2,7-dihydroxy-4-methoxy-9,10-dihydrophenanthren-1-yl)-4-methoxy-phenanthrene-2,7-diol

SMILES c1cc2c(c3c1cc(cc3)O)c(cc(c2c4c5c(c(cc4O)OC)-c6ccc(cc6CC5)O)O)OC

Canonical_SMILES COc1cc(O)c(c2c1c1ccc(cc1CC2)O)c1c(O)cc(c2c1ccc1c2ccc(c1)O)OC

InChI 1/C30H24O6/c1-35-25-13-23(33)29(21-7-3-15-11-17(31)5-9-19(15)27(21)25)30-22-8-4-16-12-18(32)6-10-20(16)28(22)26(36-2)14-24(30)34/h3,5-7,9-14,31-34H,4,8H2,1-2H3

InChI_3D 1S/C30H24O6/c1-35-25-13-23(33)29(21-7-3-15-11-17(31)5-9-19(15)27(21)25)30-22-8-4-16-12-18(32)6-10-20(16)28(22)26(36-2)14-24(30)34/h3,5-7,9-14,31-34H,4,8H2,1-2H3

AuxInfo 1/0/N:29,30,1,27,5,6,2,28,3,4,7,8,9,10,11,19,21,22,12,15,13,20,24,25,23,26,14,17,16,18,31,32,33,34,35,36/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;d4;;;;;s1s7;s3d11;s2;s12d13;s4;s13;s15;s16;s8d15;s17d18;s5d7;s6d8;d9s14;s9d16;d10s18;s10d17;s19;s20s27;;;s21;s22;s24;s25;s23s29;s26s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s27;s27;s28;s28;s29;s29;s29;s30;s30;s30;s31;s32;s33;s34;/rC:2.0203,1.7335,0;3.0288,1.7326,0;1.5058,-.8814,0;8.4478,4.1026,0;.4981,-.8737,0;9.4555,4.0949,0;.5098,.866,0;9.4438,2.3552,0;4.5328,-.9029,0;5.4208,4.1241,0;1.5098,.8605,0;2.0078,-.0133,0;3.5288,.8513,0;3.0202,-.024,0;7.9458,3.2345,0;4.5383,.8534,0;6.9334,3.2452,0;5.4153,2.3678,0;8.4438,2.3607,0;6.4248,2.3699,0;;9.9536,3.2212,0;3.5212,-.8973,0;5.0414,-.0275,0;4.9122,3.2487,0;6.4324,4.1185,0;7.9333,1.4877,0;6.9248,1.4886,0;3.514,-2.6293,0;6.8172,6.4985,0;-1,.007,0;10.9535,3.2142,0;6.0414,-.0312,0;3.9122,3.2524,0;3.0176,-1.7612,0;7.3136,5.6304,0;1.7717,2.1673,0;3.2806,2.1646,0;1.754,-1.3155,0;8.1996,4.5367,0;.2453,-1.3051,0;9.7083,4.5263,0;.2628,1.3007,0;9.6907,1.9205,0;4.781,-1.3369,0;5.1726,4.5581,0;8.4024,1.3148,0;7.8452,.9955,0;7.0101,.9959,0;6.454,1.3201,0;3.9481,-2.3811,0;3.08,-2.8775,0;3.7622,-3.0634,0;6.3832,6.2503,0;7.2513,6.7467,0;6.569,6.9325,0;-1.253,-.4243,0;11.2066,3.6455,0;6.2898,-.4651,0;3.6638,3.6863,0;

Duplicates ChEBI3141

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3141.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3141.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3141.sdf

Formula	C₃₀H₂₄O₆
MW	480.52
InChIKey	LCCDZCVHGDFKNQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	36
Number_Rings	6
Number_Bonds	65
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.89
logP	6.2652
PSA	99.38
MR	141.22
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-146.16174
PM7_Total_Energy_ev	-5779.48116
PM7_Electronic_Energy_ev	-53509.92456
PM7_Dipole_Debye	2.5541
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.406
PM7_LUMO_Energy_ev	-1.11
PM7_COSMO_Area_square_ang	449.21
PM7_COSMO_Volue_cubic_ang	549.32
PM7_Electron_Affinity_ev	1.11
PM7_Ionization_Energy_ev	8.406
PM7_Energy_Gap_ev	7.296
PM7_Global_Hardness_ev	3.648
PM7_Global_Softness_ev	0.2741228070175439
PM7_Chemical_Potential_ev	-4.758
PM7_Electronigativity_ev	4.758
PM7_Back_Donation_Energy_ev	-0.912
PM7_Electrophilicity_ev	3.1028733552631578
OPENEYE_Name	1-(2,7-dihydroxy-4-methoxy-9,10-dihydrophenanthren-1-yl)-4-methoxy-phenanthrene-2,7-diol
SMILES	c1cc2c(c3c1cc(cc3)O)c(cc(c2c4c5c(c(cc4O)OC)-c6ccc(cc6CC5)O)O)OC
Canonical_SMILES	COc1cc(O)c(c2c1c1ccc(cc1CC2)O)c1c(O)cc(c2c1ccc1c2ccc(c1)O)OC
InChI	1/C30H24O6/c1-35-25-13-23(33)29(21-7-3-15-11-17(31)5-9-19(15)27(21)25)30-22-8-4-16-12-18(32)6-10-20(16)28(22)26(36-2)14-24(30)34/h3,5-7,9-14,31-34H,4,8H2,1-2H3
InChI_3D	1S/C30H24O6/c1-35-25-13-23(33)29(21-7-3-15-11-17(31)5-9-19(15)27(21)25)30-22-8-4-16-12-18(32)6-10-20(16)28(22)26(36-2)14-24(30)34/h3,5-7,9-14,31-34H,4,8H2,1-2H3
AuxInfo	1/0/N:29,30,1,27,5,6,2,28,3,4,7,8,9,10,11,19,21,22,12,15,13,20,24,25,23,26,14,17,16,18,31,32,33,34,35,36/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;d4;;;;;s1s7;s3d11;s2;s12d13;s4;s13;s15;s16;s8d15;s17d18;s5d7;s6d8;d9s14;s9d16;d10s18;s10d17;s19;s20s27;;;s21;s22;s24;s25;s23s29;s26s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s27;s27;s28;s28;s29;s29;s29;s30;s30;s30;s31;s32;s33;s34;/rC:2.0203,1.7335,0;3.0288,1.7326,0;1.5058,-.8814,0;8.4478,4.1026,0;.4981,-.8737,0;9.4555,4.0949,0;.5098,.866,0;9.4438,2.3552,0;4.5328,-.9029,0;5.4208,4.1241,0;1.5098,.8605,0;2.0078,-.0133,0;3.5288,.8513,0;3.0202,-.024,0;7.9458,3.2345,0;4.5383,.8534,0;6.9334,3.2452,0;5.4153,2.3678,0;8.4438,2.3607,0;6.4248,2.3699,0;;9.9536,3.2212,0;3.5212,-.8973,0;5.0414,-.0275,0;4.9122,3.2487,0;6.4324,4.1185,0;7.9333,1.4877,0;6.9248,1.4886,0;3.514,-2.6293,0;6.8172,6.4985,0;-1,.007,0;10.9535,3.2142,0;6.0414,-.0312,0;3.9122,3.2524,0;3.0176,-1.7612,0;7.3136,5.6304,0;1.7717,2.1673,0;3.2806,2.1646,0;1.754,-1.3155,0;8.1996,4.5367,0;.2453,-1.3051,0;9.7083,4.5263,0;.2628,1.3007,0;9.6907,1.9205,0;4.781,-1.3369,0;5.1726,4.5581,0;8.4024,1.3148,0;7.8452,.9955,0;7.0101,.9959,0;6.454,1.3201,0;3.9481,-2.3811,0;3.08,-2.8775,0;3.7622,-3.0634,0;6.3832,6.2503,0;7.2513,6.7467,0;6.569,6.9325,0;-1.253,-.4243,0;11.2066,3.6455,0;6.2898,-.4651,0;3.6638,3.6863,0;
Duplicates	ChEBI3141
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3141.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3141.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3141.sdf