CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187936_s0 (102304)

Formula C₂₉H₅₀O₃

MW 446.71

InChIKey FMNHMKJQPJAHCG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 85

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 12

ONatoms 3

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.13

logP 5.9664

PSA 60.69

MR 135.552

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -196.20262

PM7_Total_Energy_ev -5124.56118

PM7_Electronic_Energy_ev -54737.64486

PM7_Dipole_Debye 1.91792

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.488

PM7_LUMO_Energy_ev 1.438

PM7_COSMO_Area_square_ang 465.29

PM7_COSMO_Volue_cubic_ang 613.55

PM7_Electron_Affinity_ev -1.438

PM7_Ionization_Energy_ev 9.488

PM7_Energy_Gap_ev 10.926

PM7_Global_Hardness_ev 5.463

PM7_Global_Softness_ev 0.18304960644334614

PM7_Chemical_Potential_ev -4.025

PM7_Electronigativity_ev 4.025

PM7_Back_Donation_Energy_ev -1.36575

PM7_Electrophilicity_ev 1.4827590151931174

OPENEYE_Name (3~{R},5~{S},8~{R},9~{R},10~{R},12~{S},13~{S},14~{R},16~{R},17~{R})-17-[(1~{R},4~{R})-4-ethyl-1,5-dimethyl-hex-5-enyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthrene-3,12,16-triol

SMILES C=C(C)C(CC)CCC(C1C(CC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C)O)C

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

InChI 1/C29H50O3/c1-7-19(17(2)3)9-8-18(4)27-25(31)15-24-22-11-10-20-14-21(30)12-13-28(20,5)23(22)16-26(32)29(24,27)6/h18-27,30-32H,2,7-16H2,1,3-6H3

InChI_3D 1S/C29H50O3/c1-7-19(17(2)3)9-8-18(4)27-25(31)15-24-22-11-10-20-14-21(30)12-13-28(20,5)23(22)16-26(32)29(24,27)6/h18-27,30-32H,2,7-16H2,1,3-6H3/t18-,19-,20+,21-,22-,23-,24-,25-,26+,27+,28-,29-/m1/s1

AuxInfo 1/0/N:23,1,20,24,21,22,25,27,26,3,4,5,6,7,8,9,2,29,28,10,15,11,13,12,16,17,14,18,19,30,31,32/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;s5;;;;s3s7;s4;s8s11;s9s11;;s5s7;s8s14;s9;s6s10s13;s12s14s17;s2;s18;s19;;;s23;;s26;s2s25s26;s14s24s27;s15;s16;s17;s1;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s31;s32;/rC:4.7558,6.8882,0;5.7402,7.0641,0;2.6037,-.4989,0;3.4748,.0023,0;0,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;6.0915,1.5061,0;2.5967,2.5196,0;1.7371,0,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;5.2187,3.0279,0;;6.0928,2.5162,0;3.4743,3.0237,0;1.7358,1.0056,0;4.349,2.5184,0;6.0801,8.0045,0;.8686,.5076,0;5.2163,2.0206,0;7.9139,7.5884,0;3.4464,5.1306,0;7.1493,6.9439,0;5.6201,5.6549,0;4.8555,5.0105,0;6.3847,6.2994,0;4.0908,4.366,0;-.5953,-1.6456,0;6.6986,4.158,0;2.3515,4.366,0;4.5858,6.418,0;4.4335,7.2705,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;1.1888,-.8812,0;.5468,-.881,0;6.5915,1.5054,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;2.1698,.2505,0;3.4764,1.5071,0;4.4764,1.0252,0;2.6027,1.0123,0;5.5408,3.4103,0;-.4925,.0863,0;6.585,2.428,0;3.796,3.4064,0;5.6099,8.1745,0;6.5504,7.8345,0;6.2501,8.4747,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;8.2362,7.2061,0;7.5917,7.9707,0;8.2962,7.9107,0;3.0641,4.8083,0;3.8287,5.4528,0;3.1241,5.5129,0;6.8271,7.3262,0;7.4716,6.5616,0;5.2978,6.0373,0;5.9423,5.2726,0;4.5332,5.3928,0;5.1777,4.6282,0;6.7069,5.9171,0;3.7085,4.0437,0;-1.0876,-1.7334,0;7.1914,4.2426,0;1.859,4.28,0;

Duplicates ChEBI187936_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187936_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187936_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187936_s0.sdf

Formula	C₂₉H₅₀O₃
MW	446.71
InChIKey	FMNHMKJQPJAHCG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	85
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	12
ONatoms	3
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.13
logP	5.9664
PSA	60.69
MR	135.552
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-196.20262
PM7_Total_Energy_ev	-5124.56118
PM7_Electronic_Energy_ev	-54737.64486
PM7_Dipole_Debye	1.91792
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.488
PM7_LUMO_Energy_ev	1.438
PM7_COSMO_Area_square_ang	465.29
PM7_COSMO_Volue_cubic_ang	613.55
PM7_Electron_Affinity_ev	-1.438
PM7_Ionization_Energy_ev	9.488
PM7_Energy_Gap_ev	10.926
PM7_Global_Hardness_ev	5.463
PM7_Global_Softness_ev	0.18304960644334614
PM7_Chemical_Potential_ev	-4.025
PM7_Electronigativity_ev	4.025
PM7_Back_Donation_Energy_ev	-1.36575
PM7_Electrophilicity_ev	1.4827590151931174
OPENEYE_Name	(3~{R},5~{S},8~{R},9~{R},10~{R},12~{S},13~{S},14~{R},16~{R},17~{R})-17-[(1~{R},4~{R})-4-ethyl-1,5-dimethyl-hex-5-enyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthrene-3,12,16-triol
SMILES	C=C(C)C(CC)CCC(C1C(CC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C)O)C
Canonical_SMILES	CC[C@@H](C(=C)C)CC[C@H]([C@H]1[C@H](O)C[C@H]2[C@]1(C)[C@@H](O)C[C@@H]1[C@H]2CC[C@@H]2[C@@]1(C)CC[C@H](C2)O)C
InChI	1/C29H50O3/c1-7-19(17(2)3)9-8-18(4)27-25(31)15-24-22-11-10-20-14-21(30)12-13-28(20,5)23(22)16-26(32)29(24,27)6/h18-27,30-32H,2,7-16H2,1,3-6H3
InChI_3D	1S/C29H50O3/c1-7-19(17(2)3)9-8-18(4)27-25(31)15-24-22-11-10-20-14-21(30)12-13-28(20,5)23(22)16-26(32)29(24,27)6/h18-27,30-32H,2,7-16H2,1,3-6H3/t18-,19-,20+,21-,22-,23-,24-,25-,26+,27+,28-,29-/m1/s1
AuxInfo	1/0/N:23,1,20,24,21,22,25,27,26,3,4,5,6,7,8,9,2,29,28,10,15,11,13,12,16,17,14,18,19,30,31,32/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;s5;;;;s3s7;s4;s8s11;s9s11;;s5s7;s8s14;s9;s6s10s13;s12s14s17;s2;s18;s19;;;s23;;s26;s2s25s26;s14s24s27;s15;s16;s17;s1;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s31;s32;/rC:4.7558,6.8882,0;5.7402,7.0641,0;2.6037,-.4989,0;3.4748,.0023,0;0,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;6.0915,1.5061,0;2.5967,2.5196,0;1.7371,0,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;5.2187,3.0279,0;;6.0928,2.5162,0;3.4743,3.0237,0;1.7358,1.0056,0;4.349,2.5184,0;6.0801,8.0045,0;.8686,.5076,0;5.2163,2.0206,0;7.9139,7.5884,0;3.4464,5.1306,0;7.1493,6.9439,0;5.6201,5.6549,0;4.8555,5.0105,0;6.3847,6.2994,0;4.0908,4.366,0;-.5953,-1.6456,0;6.6986,4.158,0;2.3515,4.366,0;4.5858,6.418,0;4.4335,7.2705,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;1.1888,-.8812,0;.5468,-.881,0;6.5915,1.5054,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;2.1698,.2505,0;3.4764,1.5071,0;4.4764,1.0252,0;2.6027,1.0123,0;5.5408,3.4103,0;-.4925,.0863,0;6.585,2.428,0;3.796,3.4064,0;5.6099,8.1745,0;6.5504,7.8345,0;6.2501,8.4747,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;8.2362,7.2061,0;7.5917,7.9707,0;8.2962,7.9107,0;3.0641,4.8083,0;3.8287,5.4528,0;3.1241,5.5129,0;6.8271,7.3262,0;7.4716,6.5616,0;5.2978,6.0373,0;5.9423,5.2726,0;4.5332,5.3928,0;5.1777,4.6282,0;6.7069,5.9171,0;3.7085,4.0437,0;-1.0876,-1.7334,0;7.1914,4.2426,0;1.859,4.28,0;
Duplicates	ChEBI187936_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187936_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187936_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187936_s0.sdf