CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192043 (105735)

Formula C₃₀H₅₂O₃

MW 460.74

InChIKey PVLHOJXLNBFHDX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 85

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 89

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 10

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 7.46

logP 6.741

PSA 49.69

MR 138.199

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -213.60451

PM7_Total_Energy_ev -5274.73958

PM7_Electronic_Energy_ev -60873.51876

PM7_Dipole_Debye 3.55534

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.548

PM7_LUMO_Energy_ev 2.081

PM7_COSMO_Area_square_ang 440.89

PM7_COSMO_Volue_cubic_ang 616.76

PM7_Electron_Affinity_ev -2.081

PM7_Ionization_Energy_ev 9.548

PM7_Energy_Gap_ev 11.629

PM7_Global_Hardness_ev 5.8145

PM7_Global_Softness_ev 0.17198383351964916

PM7_Chemical_Potential_ev -3.7335

PM7_Electronigativity_ev 3.7335

PM7_Back_Donation_Energy_ev -1.453625

PM7_Electrophilicity_ev 1.1986432410353427

OPENEYE_Name (3~{S},5~{R},8~{R},9~{R},10~{R},12~{R},13~{R},14~{R},17~{S})-4,4,8,10,14-pentamethyl-17-[(2~{R})-2,6,6-trimethyltetrahydropyran-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthrene-3,12-diol

SMILES C1CC(OC(C1)(C)C)(C2CCC3(C2C(CC4C3(CCC5C4(CCC(C5(C)C)O)C)C)O)C)C

Canonical_SMILES O[C@@H]1C[C@@H]2[C@@]3(C)CC[C@@H](C([C@@H]3CC[C@]2([C@]2([C@H]1[C@H](CC2)[C@@]1(C)CCCC(O1)(C)C)C)C)(C)C)O

InChI 1/C30H52O3/c1-25(2)13-9-14-30(8,33-25)19-10-16-29(7)24(19)20(31)18-22-27(5)15-12-23(32)26(3,4)21(27)11-17-28(22,29)6/h19-24,31-32H,9-18H2,1-8H3

InChI_3D 1S/C30H52O3/c1-25(2)13-9-14-30(8,33-25)19-10-16-29(7)24(19)20(31)18-22-27(5)15-12-23(32)26(3,4)21(27)11-17-28(22,29)6/h19-24,31-32H,9-18H2,1-8H3/t19-,20+,21-,22+,23-,24-,27-,28+,29+,30+/m0/s1

AuxInfo 1/0/N:29,30,26,27,23,24,25,28,1,2,3,4,9,8,7,5,6,10,11,16,12,13,15,14,22,20,17,18,19,21,33,32,31/E:(1,2)(3,4)/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3;s4;s1;s1;;s2;s3;s10;s11;s4;s10s14;s7s12s13;s6s13;s5s14s18;s12s15;s8s11;s9;s17;s18;s19;s20;s20;s21;s22;s22;s21s22;s15;s16;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s32;s33;/rC:;-2.7323,.8262,0;-3.5977,5.3556,0;-.9926,6.8576,0;-3.6063,1.3326,0;-3.5995,4.3506,0;-.9869,5.852,0;-.8675,.4975,0;.8675,.4975,0;-.9805,3.8518,0;-1.852,1.3271,0;-2.7323,5.8564,0;-1.855,4.3517,0;-1.8581,2.335,0;-1.8633,7.3606,0;-.983,2.8397,0;-1.8609,5.3545,0;-2.73,3.847,0;-2.732,2.8414,0;-2.7284,6.858,0;-.8675,1.5027,0;.8675,1.5027,0;-1.8583,6.3545,0;-2.7291,4.847,0;-3.6975,3.1019,0;-4.4523,6.557,0;-3.3278,8.5022,0;-1.4725,3.1448,0;1.4725,3.1448,0;2.5903,1.1954,0;0,2.0104,0;-.7394,8.702,0;.0021,3.0116,0;.321,-.3833,0;-.321,-.3833,0;-2.4127,.4417,0;-3.0549,.4442,0;-4.0902,5.2692,0;-3.7688,5.8254,0;-.8224,7.3277,0;-.4999,6.7726,0;-3.857,.9,0;-4.0389,1.5833,0;-3.7712,3.881,0;-4.0918,4.4382,0;-.4947,5.9397,0;-.817,5.3818,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-.8104,4.3219,0;-.4881,3.7648,0;-1.682,.8569,0;-2.2989,6.1058,0;-1.854,3.8517,0;-2.2905,2.0841,0;-2.1854,7.7431,0;-.8126,2.3696,0;-2.3583,6.3558,0;-1.3583,6.3533,0;-1.857,6.8545,0;-3.2291,4.8475,0;-2.2291,4.8466,0;-2.7287,5.347,0;-3.8277,2.6192,0;-3.5672,3.5847,0;-4.1802,3.2322,0;-4.3663,6.0645,0;-4.5383,7.0496,0;-4.9449,6.471,0;-2.858,8.6734,0;-3.7976,8.3309,0;-3.499,8.972,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.6454,3.614,0;1.9417,2.9719,0;1.0033,3.3177,0;1.6454,3.614,0;2.6781,1.6877,0;2.5025,.7032,0;3.0825,1.1076,0;-.9108,9.1717,0;.174,3.4811,0;

Duplicates ChEBI192043

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192043.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192043.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192043.sdf

Formula	C₃₀H₅₂O₃
MW	460.74
InChIKey	PVLHOJXLNBFHDX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	85
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	89
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	10
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	7.46
logP	6.741
PSA	49.69
MR	138.199
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-213.60451
PM7_Total_Energy_ev	-5274.73958
PM7_Electronic_Energy_ev	-60873.51876
PM7_Dipole_Debye	3.55534
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.548
PM7_LUMO_Energy_ev	2.081
PM7_COSMO_Area_square_ang	440.89
PM7_COSMO_Volue_cubic_ang	616.76
PM7_Electron_Affinity_ev	-2.081
PM7_Ionization_Energy_ev	9.548
PM7_Energy_Gap_ev	11.629
PM7_Global_Hardness_ev	5.8145
PM7_Global_Softness_ev	0.17198383351964916
PM7_Chemical_Potential_ev	-3.7335
PM7_Electronigativity_ev	3.7335
PM7_Back_Donation_Energy_ev	-1.453625
PM7_Electrophilicity_ev	1.1986432410353427
OPENEYE_Name	(3~{S},5~{R},8~{R},9~{R},10~{R},12~{R},13~{R},14~{R},17~{S})-4,4,8,10,14-pentamethyl-17-[(2~{R})-2,6,6-trimethyltetrahydropyran-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthrene-3,12-diol
SMILES	C1CC(OC(C1)(C)C)(C2CCC3(C2C(CC4C3(CCC5C4(CCC(C5(C)C)O)C)C)O)C)C
Canonical_SMILES	O[C@@H]1C[C@@H]2[C@@]3(C)CC[C@@H](C([C@@H]3CC[C@]2([C@]2([C@H]1[C@H](CC2)[C@@]1(C)CCCC(O1)(C)C)C)C)(C)C)O
InChI	1/C30H52O3/c1-25(2)13-9-14-30(8,33-25)19-10-16-29(7)24(19)20(31)18-22-27(5)15-12-23(32)26(3,4)21(27)11-17-28(22,29)6/h19-24,31-32H,9-18H2,1-8H3
InChI_3D	1S/C30H52O3/c1-25(2)13-9-14-30(8,33-25)19-10-16-29(7)24(19)20(31)18-22-27(5)15-12-23(32)26(3,4)21(27)11-17-28(22,29)6/h19-24,31-32H,9-18H2,1-8H3/t19-,20+,21-,22+,23-,24-,27-,28+,29+,30+/m0/s1
AuxInfo	1/0/N:29,30,26,27,23,24,25,28,1,2,3,4,9,8,7,5,6,10,11,16,12,13,15,14,22,20,17,18,19,21,33,32,31/E:(1,2)(3,4)/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3;s4;s1;s1;;s2;s3;s10;s11;s4;s10s14;s7s12s13;s6s13;s5s14s18;s12s15;s8s11;s9;s17;s18;s19;s20;s20;s21;s22;s22;s21s22;s15;s16;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s32;s33;/rC:;-2.7323,.8262,0;-3.5977,5.3556,0;-.9926,6.8576,0;-3.6063,1.3326,0;-3.5995,4.3506,0;-.9869,5.852,0;-.8675,.4975,0;.8675,.4975,0;-.9805,3.8518,0;-1.852,1.3271,0;-2.7323,5.8564,0;-1.855,4.3517,0;-1.8581,2.335,0;-1.8633,7.3606,0;-.983,2.8397,0;-1.8609,5.3545,0;-2.73,3.847,0;-2.732,2.8414,0;-2.7284,6.858,0;-.8675,1.5027,0;.8675,1.5027,0;-1.8583,6.3545,0;-2.7291,4.847,0;-3.6975,3.1019,0;-4.4523,6.557,0;-3.3278,8.5022,0;-1.4725,3.1448,0;1.4725,3.1448,0;2.5903,1.1954,0;0,2.0104,0;-.7394,8.702,0;.0021,3.0116,0;.321,-.3833,0;-.321,-.3833,0;-2.4127,.4417,0;-3.0549,.4442,0;-4.0902,5.2692,0;-3.7688,5.8254,0;-.8224,7.3277,0;-.4999,6.7726,0;-3.857,.9,0;-4.0389,1.5833,0;-3.7712,3.881,0;-4.0918,4.4382,0;-.4947,5.9397,0;-.817,5.3818,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-.8104,4.3219,0;-.4881,3.7648,0;-1.682,.8569,0;-2.2989,6.1058,0;-1.854,3.8517,0;-2.2905,2.0841,0;-2.1854,7.7431,0;-.8126,2.3696,0;-2.3583,6.3558,0;-1.3583,6.3533,0;-1.857,6.8545,0;-3.2291,4.8475,0;-2.2291,4.8466,0;-2.7287,5.347,0;-3.8277,2.6192,0;-3.5672,3.5847,0;-4.1802,3.2322,0;-4.3663,6.0645,0;-4.5383,7.0496,0;-4.9449,6.471,0;-2.858,8.6734,0;-3.7976,8.3309,0;-3.499,8.972,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.6454,3.614,0;1.9417,2.9719,0;1.0033,3.3177,0;1.6454,3.614,0;2.6781,1.6877,0;2.5025,.7032,0;3.0825,1.1076,0;-.9108,9.1717,0;.174,3.4811,0;
Duplicates	ChEBI192043
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192043.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192043.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192043.sdf