CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192058 (105749)

Formula C₃₅H₅₆O₇

MW 588.82

InChIKey GZQIINDHMUJEAM-TVVGNCBLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 98

Number_Heavy_Atoms 42

Number_Rings 6

Number_Bonds 103

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 14

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 5.43

logP 5.5528

PSA 116.45

MR 163.328

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -360.81657

PM7_Total_Energy_ev -7123.84692

PM7_Electronic_Energy_ev -85614.14436

PM7_Dipole_Debye 6.47725

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.084

PM7_LUMO_Energy_ev 1.043

PM7_COSMO_Area_square_ang 523.23

PM7_COSMO_Volue_cubic_ang 745.89

PM7_Electron_Affinity_ev -1.043

PM7_Ionization_Energy_ev 9.084

PM7_Energy_Gap_ev 10.127

PM7_Global_Hardness_ev 5.0635

PM7_Global_Softness_ev 0.19749185346104473

PM7_Chemical_Potential_ev -4.0205

PM7_Electronigativity_ev 4.0205

PM7_Back_Donation_Energy_ev -1.265875

PM7_Electrophilicity_ev 1.596170657647872

OPENEYE_Name (1~{S},2~{R},4~{a}~{S},6~{a}~{R},6~{a}~{S},6~{b}~{R},8~{a}~{R},10~{S},12~{a}~{R},14~{b}~{S})-1,2,6~{a},6~{b},9,9,12~{a}-heptamethyl-10-[(2~{R},3~{R},4~{S},5~{S})-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-2,3,4,5,6,6~{a},7,8,8~{a},10,11,12,13,14~{b}-tetradecahydro-1~{H}-picene-4~{a}-carboxylic acid

SMILES C1=C2C3C(C(CCC3(CCC2(C4(CCC5C(C4C1)(CCC(C5(C)C)OC6C(C(C(CO6)O)O)O)C)C)C)C(=O)O)C)C

Canonical_SMILES O[C@H]1CO[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([C@H]2[C@@H](C)[C@H](C)CC1)C(=O)O)C)C

InChI 1/C35H56O7/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(36)18-41-29/h8,19-20,22-29,36-38H,9-18H2,1-7H3,(H,39,40)/f/h39H

InChI_3D 1S/C35H56O7/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(36)18-41-29/h8,19-20,22-29,36-38H,9-18H2,1-7H3,(H,39,40)/t19-,20+,22+,23+,24-,25+,26+,27+,28-,29-,32+,33-,34-,35+/m1/s1

AuxInfo 1/1/N:29,30,34,35,32,31,33,1,4,6,5,7,12,11,9,8,10,13,17,18,2,20,16,15,19,14,21,22,23,3,28,26,24,27,25,39,40,41,36,38,37,42/E:(3,4)(39,40)/F:29,30,34,35,32,31,33,1,4,6,5,7,12,11,9,8,10,13,17,18,2,20,16,15,19,14,21,22,23,3,28,26,24,27,25,39,40,41,38,36,37,42/E:(3,4)/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;;;s6;s8;s5;s7;;s2;s4;s5;s6;s14s17;s7;s13;s20;s21;s22;s2s8;s3s9s10s14;s12s15s16;s11s15s24;s16s19;s17;s18;s24;s26;s27;s28;s28;d3;s13s23;s3;s20;s21;s22;s19s23;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s38;s39;s40;s41;/rC:-.2986,8.7533,0;.3519,9.526,0;1.7726,12.6161,0;.044,7.8014,0;3.0425,7.2763,0;-.7082,12.4024,0;1.0847,4.9673,0;2.0159,10.1389,0;.3002,12.2326,0;1.6604,11.099,0;2.6931,8.2279,0;.7475,5.9102,0;-.8675,1.5027,0;.0001,10.482,0;1.0475,7.6214,0;2.383,6.499,0;-1.3597,11.6115,0;-1.0057,10.6557,0;2.0775,4.7869,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;1.3522,9.3515,0;.6532,11.2709,0;1.3931,6.674,0;1.6961,8.4008,0;2.7246,5.5559,0;-2.4952,12.9431,0;-1.0015,9.6557,0;.7094,8.5855,0;1.7332,5.7336,0;2.0414,7.4623,0;3.8475,4.2137,0;4.2414,6.4286,0;1.4267,13.5544,0;0,2.0104,0;2.7581,12.4465,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;1.4725,3.1448,0;-.7907,8.8414,0;-.4487,7.7162,0;.0425,7.3014,0;3.3628,6.8924,0;3.4755,7.5263,0;-.5411,12.8736,0;-1.1434,12.6487,0;.5918,4.8832,0;1.082,4.4673,0;2.3375,9.756,0;2.4482,10.3902,0;.7922,12.3216,0;.2971,12.7326,0;2.1523,11.1885,0;1.6577,11.599,0;3.1852,8.3161,0;2.6917,8.7279,0;.4277,6.2946,0;.3132,5.6623,0;-1.3597,1.4149,0;-1.0404,1.9719,0;.4929,10.3977,0;.7257,7.2388,0;2.0613,6.1163,0;-1.791,11.3585,0;-1.4977,10.5665,0;2.5098,4.5357,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-2.1148,13.2675,0;-2.8757,12.6187,0;-2.8196,13.3236,0;-1.5015,9.6536,0;-.5015,9.6579,0;-.9994,9.1557,0;1.0924,8.264,0;.3264,8.9069,0;.3879,8.2025,0;1.263,5.5635,0;2.2034,5.9037,0;1.9033,5.2634,0;1.5721,7.2897,0;2.5106,7.6349,0;2.214,6.9931,0;3.464,3.8929,0;4.1684,3.8302,0;4.231,4.5346,0;4.4908,5.9952,0;3.9921,6.862,0;4.6748,6.6779,0;3.0779,12.8309,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;

Duplicates ChEBI192058

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192058.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192058.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192058.sdf

Formula	C₃₅H₅₆O₇
MW	588.82
InChIKey	GZQIINDHMUJEAM-TVVGNCBLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	98
Number_Heavy_Atoms	42
Number_Rings	6
Number_Bonds	103
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	14
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	5.43
logP	5.5528
PSA	116.45
MR	163.328
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-360.81657
PM7_Total_Energy_ev	-7123.84692
PM7_Electronic_Energy_ev	-85614.14436
PM7_Dipole_Debye	6.47725
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.084
PM7_LUMO_Energy_ev	1.043
PM7_COSMO_Area_square_ang	523.23
PM7_COSMO_Volue_cubic_ang	745.89
PM7_Electron_Affinity_ev	-1.043
PM7_Ionization_Energy_ev	9.084
PM7_Energy_Gap_ev	10.127
PM7_Global_Hardness_ev	5.0635
PM7_Global_Softness_ev	0.19749185346104473
PM7_Chemical_Potential_ev	-4.0205
PM7_Electronigativity_ev	4.0205
PM7_Back_Donation_Energy_ev	-1.265875
PM7_Electrophilicity_ev	1.596170657647872
OPENEYE_Name	(1~{S},2~{R},4~{a}~{S},6~{a}~{R},6~{a}~{S},6~{b}~{R},8~{a}~{R},10~{S},12~{a}~{R},14~{b}~{S})-1,2,6~{a},6~{b},9,9,12~{a}-heptamethyl-10-[(2~{R},3~{R},4~{S},5~{S})-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-2,3,4,5,6,6~{a},7,8,8~{a},10,11,12,13,14~{b}-tetradecahydro-1~{H}-picene-4~{a}-carboxylic acid
SMILES	C1=C2C3C(C(CCC3(CCC2(C4(CCC5C(C4C1)(CCC(C5(C)C)OC6C(C(C(CO6)O)O)O)C)C)C)C(=O)O)C)C
Canonical_SMILES	O[C@H]1CO[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([C@H]2[C@@H](C)[C@H](C)CC1)C(=O)O)C)C
InChI	1/C35H56O7/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(36)18-41-29/h8,19-20,22-29,36-38H,9-18H2,1-7H3,(H,39,40)/f/h39H
InChI_3D	1S/C35H56O7/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(36)18-41-29/h8,19-20,22-29,36-38H,9-18H2,1-7H3,(H,39,40)/t19-,20+,22+,23+,24-,25+,26+,27+,28-,29-,32+,33-,34-,35+/m1/s1
AuxInfo	1/1/N:29,30,34,35,32,31,33,1,4,6,5,7,12,11,9,8,10,13,17,18,2,20,16,15,19,14,21,22,23,3,28,26,24,27,25,39,40,41,36,38,37,42/E:(3,4)(39,40)/F:29,30,34,35,32,31,33,1,4,6,5,7,12,11,9,8,10,13,17,18,2,20,16,15,19,14,21,22,23,3,28,26,24,27,25,39,40,41,38,36,37,42/E:(3,4)/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;;;s6;s8;s5;s7;;s2;s4;s5;s6;s14s17;s7;s13;s20;s21;s22;s2s8;s3s9s10s14;s12s15s16;s11s15s24;s16s19;s17;s18;s24;s26;s27;s28;s28;d3;s13s23;s3;s20;s21;s22;s19s23;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s38;s39;s40;s41;/rC:-.2986,8.7533,0;.3519,9.526,0;1.7726,12.6161,0;.044,7.8014,0;3.0425,7.2763,0;-.7082,12.4024,0;1.0847,4.9673,0;2.0159,10.1389,0;.3002,12.2326,0;1.6604,11.099,0;2.6931,8.2279,0;.7475,5.9102,0;-.8675,1.5027,0;.0001,10.482,0;1.0475,7.6214,0;2.383,6.499,0;-1.3597,11.6115,0;-1.0057,10.6557,0;2.0775,4.7869,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;1.3522,9.3515,0;.6532,11.2709,0;1.3931,6.674,0;1.6961,8.4008,0;2.7246,5.5559,0;-2.4952,12.9431,0;-1.0015,9.6557,0;.7094,8.5855,0;1.7332,5.7336,0;2.0414,7.4623,0;3.8475,4.2137,0;4.2414,6.4286,0;1.4267,13.5544,0;0,2.0104,0;2.7581,12.4465,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;1.4725,3.1448,0;-.7907,8.8414,0;-.4487,7.7162,0;.0425,7.3014,0;3.3628,6.8924,0;3.4755,7.5263,0;-.5411,12.8736,0;-1.1434,12.6487,0;.5918,4.8832,0;1.082,4.4673,0;2.3375,9.756,0;2.4482,10.3902,0;.7922,12.3216,0;.2971,12.7326,0;2.1523,11.1885,0;1.6577,11.599,0;3.1852,8.3161,0;2.6917,8.7279,0;.4277,6.2946,0;.3132,5.6623,0;-1.3597,1.4149,0;-1.0404,1.9719,0;.4929,10.3977,0;.7257,7.2388,0;2.0613,6.1163,0;-1.791,11.3585,0;-1.4977,10.5665,0;2.5098,4.5357,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-2.1148,13.2675,0;-2.8757,12.6187,0;-2.8196,13.3236,0;-1.5015,9.6536,0;-.5015,9.6579,0;-.9994,9.1557,0;1.0924,8.264,0;.3264,8.9069,0;.3879,8.2025,0;1.263,5.5635,0;2.2034,5.9037,0;1.9033,5.2634,0;1.5721,7.2897,0;2.5106,7.6349,0;2.214,6.9931,0;3.464,3.8929,0;4.1684,3.8302,0;4.231,4.5346,0;4.4908,5.9952,0;3.9921,6.862,0;4.6748,6.6779,0;3.0779,12.8309,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;
Duplicates	ChEBI192058
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192058.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192058.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192058.sdf