CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5865 (2547)

Formula C₃₅H₅₄O₇

MW 586.81

InChIKey FHYVXROQJGJCKH-TVVGNCBLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 96

Number_Heavy_Atoms 42

Number_Rings 6

Number_Bonds 101

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 12

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.4

logP 5.617

PSA 116.45

MR 162.854

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -332.66613

PM7_Total_Energy_ev -7096.0102

PM7_Electronic_Energy_ev -84454.4688

PM7_Dipole_Debye 2.53753

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.597

PM7_LUMO_Energy_ev 0.827

PM7_COSMO_Area_square_ang 524.65

PM7_COSMO_Volue_cubic_ang 745.73

PM7_Electron_Affinity_ev -0.827

PM7_Ionization_Energy_ev 8.597

PM7_Energy_Gap_ev 9.424

PM7_Global_Hardness_ev 4.712

PM7_Global_Softness_ev 0.21222410865874364

PM7_Chemical_Potential_ev -3.885

PM7_Electronigativity_ev 3.885

PM7_Back_Donation_Energy_ev -1.178

PM7_Electrophilicity_ev 1.601573111205433

OPENEYE_Name (2~{S},4~{a}~{S},6~{a}~{R},6~{a}~{S},6~{b}~{R},8~{a}~{R},10~{S},12~{a}~{R})-10-[(2~{R},3~{R},4~{R},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]oxy-1,2,6~{a},6~{b},9,9,12~{a}-heptamethyl-3,4,5,6,6~{a},7,8,8~{a},10,11,12,13-dodecahydro-2~{H}-picene-4~{a}-carboxylic acid

SMILES C1=C2C3=C(C(CCC3(CCC2(C4(CCC5C(C4C1)(CCC(C5(C)C)OC6C(C(C(O6)CO)O)O)C)C)C)C(=O)O)C)C

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@H]1O)O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1(C2=C(C)[C@@H](C)CC1)C(=O)O)C)C

InChI 1/C35H54O7/c1-19-10-15-35(30(39)40)17-16-33(6)21(26(35)20(19)2)8-9-24-32(5)13-12-25(31(3,4)23(32)11-14-34(24,33)7)42-29-28(38)27(37)22(18-36)41-29/h8,19,22-25,27-29,36-38H,9-18H2,1-7H3,(H,39,40)/f/h39H

InChI_3D 1S/C35H54O7/c1-19-10-15-35(30(39)40)17-16-33(6)21(26(35)20(19)2)8-9-24-32(5)13-12-25(31(3,4)23(32)11-14-34(24,33)7)42-29-28(38)27(37)22(18-36)41-29/h8,19,22-25,27-29,36-38H,9-18H2,1-7H3,(H,39,40)/t19-,22+,23-,24+,25-,27-,28+,29-,32-,33+,34+,35-/m0/s1

AuxInfo 1/1/N:29,28,33,34,31,30,32,1,6,7,8,9,14,13,10,12,11,35,15,4,2,21,17,16,18,3,19,20,22,5,27,25,24,26,23,41,39,40,36,38,37,42/E:(3,4)(39,40)/F:29,28,33,34,31,30,32,1,6,7,8,9,14,13,10,12,11,35,15,4,2,21,17,16,18,3,19,20,22,5,27,25,24,26,23,41,39,40,38,36,37,42/E:(3,4)/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;d3;;s1;;;;s7;;s11;s8;s9;s4s7;s6;s8;s9;;s19;s19;s20;s3s5s10s11;s2s12;s14s16s17;s13s16s24;s17s18;s4;s15;s24;s25;s26;s27;s27;s21;d5;s21s22;s5;s19;s20;s35;s18s22;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s38;s39;s40;s41;/rC:7.2602,4.0385,0;7.439,5.0325,0;8.3992,5.3727,0;9.1754,4.7101,0;8.9083,8.0998,0;6.309,3.6938,0;10.329,6.0549,0;3.9892,5.6648,0;3.464,2.6834,0;9.5541,6.7221,0;7.8129,7.0442,0;6.8472,6.7042,0;4.9445,6.0041,0;4.4047,3.0265,0;10.1369,5.0484,0;5.5294,4.3507,0;3.8127,4.6609,0;2.6908,3.3319,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;8.5887,6.3793,0;6.6655,5.6905,0;4.5798,4.0111,0;5.7145,5.3477,0;2.869,4.321,0;8.855,2.9896,0;11.8867,5.0258,0;6.4871,4.7066,0;4.7585,4.995,0;6.0277,7.0694,0;1.119,4.3273,0;2.5711,6.0455,0;-1.1837,2.4661,0;9.8511,8.4333,0;.5008,1.5426,0;8.1481,8.7496,0;.1814,-1.7406,0;2.7127,-.3666,0;-1.6849,3.3314,0;1.8142,1.8173,0;7.6424,3.7161,0;6.5583,3.2604,0;5.9254,3.3731,0;10.5847,6.4846,0;10.7965,5.8775,0;3.4892,5.6659,0;3.9049,6.1576,0;3.7142,2.2506,0;3.0811,2.3619,0;9.3082,7.1575,0;9.9406,7.0393,0;7.5675,7.4798,0;8.1993,7.3616,0;6.3472,6.7069,0;6.7643,7.1973,0;4.6979,6.439,0;5.33,6.3225,0;4.9047,3.0262,0;4.4915,2.5341,0;10.2179,4.555,0;5.4407,3.8586,0;3.7239,4.1688,0;2.2214,3.504,0;-.4893,-.1031,0;.9488,-.4972,0;-.7634,.7487,0;1.7697,.7476,0;9.3466,2.8981,0;8.3635,3.0812,0;8.7635,2.4981,0;11.8932,5.5257,0;11.8803,4.5258,0;12.3867,5.0193,0;6.979,4.6173,0;5.9951,4.7958,0;6.3978,4.2146,0;4.2665,5.0844,0;5.2504,4.9057,0;4.8479,5.487,0;5.5358,7.1589,0;6.5197,6.9799,0;6.1172,7.5613,0;1.1172,3.8273,0;1.1208,4.8273,0;.619,4.329,0;2.0784,5.9604,0;3.0638,6.1306,0;2.4859,6.5382,0;-1.6163,2.2155,0;-.751,2.7167,0;8.2394,9.2412,0;-.2234,-2.0341,0;2.8664,-.8424,0;-2.1849,3.3307,0;

Duplicates ChEBI5865

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5865.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5865.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5865.sdf

Formula	C₃₅H₅₄O₇
MW	586.81
InChIKey	FHYVXROQJGJCKH-TVVGNCBLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	96
Number_Heavy_Atoms	42
Number_Rings	6
Number_Bonds	101
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	12
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.4
logP	5.617
PSA	116.45
MR	162.854
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-332.66613
PM7_Total_Energy_ev	-7096.0102
PM7_Electronic_Energy_ev	-84454.4688
PM7_Dipole_Debye	2.53753
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.597
PM7_LUMO_Energy_ev	0.827
PM7_COSMO_Area_square_ang	524.65
PM7_COSMO_Volue_cubic_ang	745.73
PM7_Electron_Affinity_ev	-0.827
PM7_Ionization_Energy_ev	8.597
PM7_Energy_Gap_ev	9.424
PM7_Global_Hardness_ev	4.712
PM7_Global_Softness_ev	0.21222410865874364
PM7_Chemical_Potential_ev	-3.885
PM7_Electronigativity_ev	3.885
PM7_Back_Donation_Energy_ev	-1.178
PM7_Electrophilicity_ev	1.601573111205433
OPENEYE_Name	(2~{S},4~{a}~{S},6~{a}~{R},6~{a}~{S},6~{b}~{R},8~{a}~{R},10~{S},12~{a}~{R})-10-[(2~{R},3~{R},4~{R},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]oxy-1,2,6~{a},6~{b},9,9,12~{a}-heptamethyl-3,4,5,6,6~{a},7,8,8~{a},10,11,12,13-dodecahydro-2~{H}-picene-4~{a}-carboxylic acid
SMILES	C1=C2C3=C(C(CCC3(CCC2(C4(CCC5C(C4C1)(CCC(C5(C)C)OC6C(C(C(O6)CO)O)O)C)C)C)C(=O)O)C)C
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@H]1O)O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1(C2=C(C)[C@@H](C)CC1)C(=O)O)C)C
InChI	1/C35H54O7/c1-19-10-15-35(30(39)40)17-16-33(6)21(26(35)20(19)2)8-9-24-32(5)13-12-25(31(3,4)23(32)11-14-34(24,33)7)42-29-28(38)27(37)22(18-36)41-29/h8,19,22-25,27-29,36-38H,9-18H2,1-7H3,(H,39,40)/f/h39H
InChI_3D	1S/C35H54O7/c1-19-10-15-35(30(39)40)17-16-33(6)21(26(35)20(19)2)8-9-24-32(5)13-12-25(31(3,4)23(32)11-14-34(24,33)7)42-29-28(38)27(37)22(18-36)41-29/h8,19,22-25,27-29,36-38H,9-18H2,1-7H3,(H,39,40)/t19-,22+,23-,24+,25-,27-,28+,29-,32-,33+,34+,35-/m0/s1
AuxInfo	1/1/N:29,28,33,34,31,30,32,1,6,7,8,9,14,13,10,12,11,35,15,4,2,21,17,16,18,3,19,20,22,5,27,25,24,26,23,41,39,40,36,38,37,42/E:(3,4)(39,40)/F:29,28,33,34,31,30,32,1,6,7,8,9,14,13,10,12,11,35,15,4,2,21,17,16,18,3,19,20,22,5,27,25,24,26,23,41,39,40,38,36,37,42/E:(3,4)/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;d3;;s1;;;;s7;;s11;s8;s9;s4s7;s6;s8;s9;;s19;s19;s20;s3s5s10s11;s2s12;s14s16s17;s13s16s24;s17s18;s4;s15;s24;s25;s26;s27;s27;s21;d5;s21s22;s5;s19;s20;s35;s18s22;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s38;s39;s40;s41;/rC:7.2602,4.0385,0;7.439,5.0325,0;8.3992,5.3727,0;9.1754,4.7101,0;8.9083,8.0998,0;6.309,3.6938,0;10.329,6.0549,0;3.9892,5.6648,0;3.464,2.6834,0;9.5541,6.7221,0;7.8129,7.0442,0;6.8472,6.7042,0;4.9445,6.0041,0;4.4047,3.0265,0;10.1369,5.0484,0;5.5294,4.3507,0;3.8127,4.6609,0;2.6908,3.3319,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;8.5887,6.3793,0;6.6655,5.6905,0;4.5798,4.0111,0;5.7145,5.3477,0;2.869,4.321,0;8.855,2.9896,0;11.8867,5.0258,0;6.4871,4.7066,0;4.7585,4.995,0;6.0277,7.0694,0;1.119,4.3273,0;2.5711,6.0455,0;-1.1837,2.4661,0;9.8511,8.4333,0;.5008,1.5426,0;8.1481,8.7496,0;.1814,-1.7406,0;2.7127,-.3666,0;-1.6849,3.3314,0;1.8142,1.8173,0;7.6424,3.7161,0;6.5583,3.2604,0;5.9254,3.3731,0;10.5847,6.4846,0;10.7965,5.8775,0;3.4892,5.6659,0;3.9049,6.1576,0;3.7142,2.2506,0;3.0811,2.3619,0;9.3082,7.1575,0;9.9406,7.0393,0;7.5675,7.4798,0;8.1993,7.3616,0;6.3472,6.7069,0;6.7643,7.1973,0;4.6979,6.439,0;5.33,6.3225,0;4.9047,3.0262,0;4.4915,2.5341,0;10.2179,4.555,0;5.4407,3.8586,0;3.7239,4.1688,0;2.2214,3.504,0;-.4893,-.1031,0;.9488,-.4972,0;-.7634,.7487,0;1.7697,.7476,0;9.3466,2.8981,0;8.3635,3.0812,0;8.7635,2.4981,0;11.8932,5.5257,0;11.8803,4.5258,0;12.3867,5.0193,0;6.979,4.6173,0;5.9951,4.7958,0;6.3978,4.2146,0;4.2665,5.0844,0;5.2504,4.9057,0;4.8479,5.487,0;5.5358,7.1589,0;6.5197,6.9799,0;6.1172,7.5613,0;1.1172,3.8273,0;1.1208,4.8273,0;.619,4.329,0;2.0784,5.9604,0;3.0638,6.1306,0;2.4859,6.5382,0;-1.6163,2.2155,0;-.751,2.7167,0;8.2394,9.2412,0;-.2234,-2.0341,0;2.8664,-.8424,0;-2.1849,3.3307,0;
Duplicates	ChEBI5865
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5865.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5865.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5865.sdf