CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192017_s0 (105717)

Formula C₂₇H₄₆O₂

MW 402.66

InChIKey MPCLLXXLNXORCU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 78

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 8

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.88

logP 6.5036

PSA 40.46

MR 124.777

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -159.75819

PM7_Total_Energy_ev -4530.0311

PM7_Electronic_Energy_ev -47395.54394

PM7_Dipole_Debye 2.91744

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.839

PM7_LUMO_Energy_ev 1.359

PM7_COSMO_Area_square_ang 430.38

PM7_COSMO_Volue_cubic_ang 562.83

PM7_Electron_Affinity_ev -1.359

PM7_Ionization_Energy_ev 8.839

PM7_Energy_Gap_ev 10.198

PM7_Global_Hardness_ev 5.099

PM7_Global_Softness_ev 0.19611688566385566

PM7_Chemical_Potential_ev -3.74

PM7_Electronigativity_ev 3.74

PM7_Back_Donation_Energy_ev -1.27475

PM7_Electrophilicity_ev 1.3716022749558736

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

SMILES C12=C(CCC3(C1CCC3C(C)CCCC(C)C)C)C4(CCC(CC4C(C2)O)O)C

Canonical_SMILES CC(CCC[C@H]([C@@H]1CC[C@H]2[C@@]1(C)CCC1=C2C[C@H]([C@@H]2[C@@]1(C)CC[C@H](C2)O)O)C)C

InChI 1/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-20-16-25(29)24-15-19(28)11-13-27(24,5)23(20)12-14-26(21,22)4/h17-19,21-22,24-25,28-29H,6-16H2,1-5H3

InChI_3D 1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-20-16-25(29)24-15-19(28)11-13-27(24,5)23(20)12-14-26(21,22)4/h17-19,21-22,24-25,28-29H,6-16H2,1-5H3/t18-,19-,21+,22-,24-,25-,26+,27+/m1/s1

AuxInfo 1/0/N:21,22,20,19,18,23,25,24,7,6,8,4,9,5,10,3,27,26,15,1,13,11,2,12,14,17,16,29,28/E:(1,2)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;s4;;s6;;s8;;s1s6;s10;s7;s3s12;s8s10;s2s9s12;s5s11s13;s16;s17;;;;;s23;s23;s13s20s24;s21s22s25;s14;s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;/rC:3.4759,1.0071,0;2.6012,1.5123,0;3.4748,.0023,0;2.5967,2.5196,0;3.4743,3.0237,0;6.0915,1.5061,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;4.3477,1.5084,0;1.7371,0,0;5.2187,3.0279,0;2.6037,-.4989,0;;1.7358,1.0056,0;4.349,2.5184,0;2.6037,.5088,0;5.2163,2.0206,0;5.3388,4.437,0;4.17,7.3753,0;5.5791,7.2552,0;3.2852,5.3217,0;3.9297,4.5571,0;4.0499,5.9662,0;4.5742,3.7925,0;4.8145,6.6107,0;3.7278,-1.8401,0;-.5953,-1.6456,0;3.9673,.0885,0;3.6452,-.4678,0;2.1045,2.4317,0;2.4257,2.9894,0;3.1535,3.4072,0;3.796,3.4064,0;6.5915,1.5054,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;1.1888,-.8812,0;.5468,-.881,0;3.9151,1.7591,0;1.3044,.2505,0;5.5408,3.4103,0;2.2824,-.882,0;-.4925,.0863,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;5.0166,4.8193,0;5.6611,4.0547,0;5.7211,4.7592,0;3.7877,7.0531,0;4.5523,7.6976,0;3.8477,7.7576,0;5.2568,7.6375,0;5.9013,6.8729,0;5.9614,7.5774,0;2.963,5.7041,0;2.9029,4.9995,0;4.312,4.8794,0;3.5474,4.2349,0;3.7276,6.3485,0;4.3721,5.5839,0;4.1919,3.4703,0;5.1367,6.2284,0;3.5565,-2.3099,0;-1.0876,-1.7334,0;

Duplicates ChEBI192017_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192017_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192017_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192017_s0.sdf

Formula	C₂₇H₄₆O₂
MW	402.66
InChIKey	MPCLLXXLNXORCU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	78
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	8
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.88
logP	6.5036
PSA	40.46
MR	124.777
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-159.75819
PM7_Total_Energy_ev	-4530.0311
PM7_Electronic_Energy_ev	-47395.54394
PM7_Dipole_Debye	2.91744
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.839
PM7_LUMO_Energy_ev	1.359
PM7_COSMO_Area_square_ang	430.38
PM7_COSMO_Volue_cubic_ang	562.83
PM7_Electron_Affinity_ev	-1.359
PM7_Ionization_Energy_ev	8.839
PM7_Energy_Gap_ev	10.198
PM7_Global_Hardness_ev	5.099
PM7_Global_Softness_ev	0.19611688566385566
PM7_Chemical_Potential_ev	-3.74
PM7_Electronigativity_ev	3.74
PM7_Back_Donation_Energy_ev	-1.27475
PM7_Electrophilicity_ev	1.3716022749558736
OPENEYE_Name	(3~{R},5~{S},6~{R},10~{R},13~{S},14~{S},17~{S})-17-[(1~{R})-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthrene-3,6-diol
SMILES	C12=C(CCC3(C1CCC3C(C)CCCC(C)C)C)C4(CCC(CC4C(C2)O)O)C
Canonical_SMILES	CC(CCC[C@H]([C@@H]1CC[C@H]2[C@@]1(C)CCC1=C2C[C@H]([C@@H]2[C@@]1(C)CC[C@H](C2)O)O)C)C
InChI	1/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-20-16-25(29)24-15-19(28)11-13-27(24,5)23(20)12-14-26(21,22)4/h17-19,21-22,24-25,28-29H,6-16H2,1-5H3
InChI_3D	1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-20-16-25(29)24-15-19(28)11-13-27(24,5)23(20)12-14-26(21,22)4/h17-19,21-22,24-25,28-29H,6-16H2,1-5H3/t18-,19-,21+,22-,24-,25-,26+,27+/m1/s1
AuxInfo	1/0/N:21,22,20,19,18,23,25,24,7,6,8,4,9,5,10,3,27,26,15,1,13,11,2,12,14,17,16,29,28/E:(1,2)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;s4;;s6;;s8;;s1s6;s10;s7;s3s12;s8s10;s2s9s12;s5s11s13;s16;s17;;;;;s23;s23;s13s20s24;s21s22s25;s14;s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;/rC:3.4759,1.0071,0;2.6012,1.5123,0;3.4748,.0023,0;2.5967,2.5196,0;3.4743,3.0237,0;6.0915,1.5061,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;4.3477,1.5084,0;1.7371,0,0;5.2187,3.0279,0;2.6037,-.4989,0;;1.7358,1.0056,0;4.349,2.5184,0;2.6037,.5088,0;5.2163,2.0206,0;5.3388,4.437,0;4.17,7.3753,0;5.5791,7.2552,0;3.2852,5.3217,0;3.9297,4.5571,0;4.0499,5.9662,0;4.5742,3.7925,0;4.8145,6.6107,0;3.7278,-1.8401,0;-.5953,-1.6456,0;3.9673,.0885,0;3.6452,-.4678,0;2.1045,2.4317,0;2.4257,2.9894,0;3.1535,3.4072,0;3.796,3.4064,0;6.5915,1.5054,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;1.1888,-.8812,0;.5468,-.881,0;3.9151,1.7591,0;1.3044,.2505,0;5.5408,3.4103,0;2.2824,-.882,0;-.4925,.0863,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;5.0166,4.8193,0;5.6611,4.0547,0;5.7211,4.7592,0;3.7877,7.0531,0;4.5523,7.6976,0;3.8477,7.7576,0;5.2568,7.6375,0;5.9013,6.8729,0;5.9614,7.5774,0;2.963,5.7041,0;2.9029,4.9995,0;4.312,4.8794,0;3.5474,4.2349,0;3.7276,6.3485,0;4.3721,5.5839,0;4.1919,3.4703,0;5.1367,6.2284,0;3.5565,-2.3099,0;-1.0876,-1.7334,0;
Duplicates	ChEBI192017_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192017_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192017_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192017_s0.sdf