CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187951 (102316)

Formula C₂₈H₄₆O₂

MW 414.67

InChIKey NMTGDMNIHVGVNP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 79

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 9

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 5.97

logP 6.5256

PSA 40.46

MR 129.11

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -137.99767

PM7_Total_Energy_ev -4652.17678

PM7_Electronic_Energy_ev -47938.84797

PM7_Dipole_Debye 2.41762

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.283

PM7_LUMO_Energy_ev 0.978

PM7_COSMO_Area_square_ang 437.97

PM7_COSMO_Volue_cubic_ang 573.24

PM7_Electron_Affinity_ev -0.978

PM7_Ionization_Energy_ev 9.283

PM7_Energy_Gap_ev 10.261

PM7_Global_Hardness_ev 5.1305

PM7_Global_Softness_ev 0.19491277653250172

PM7_Chemical_Potential_ev -4.1525

PM7_Electronigativity_ev 4.1525

PM7_Back_Donation_Energy_ev -1.282625

PM7_Electrophilicity_ev 1.6804654760744566

OPENEYE_Name (3~{S},8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-17-[(1~{R},3~{S})-3-hydroxy-1,5-dimethyl-4-methylene-hexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-ol

SMILES C1=C2CC(CCC2(C3CCC4(C(C3C1)CCC4C(C)CC(C(=C)C(C)C)O)C)C)O

Canonical_SMILES O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](C[C@@H](C(=C)C(C)C)O)C)C)C1)C

InChI 1/C28H46O2/c1-17(2)19(4)26(30)15-18(3)23-9-10-24-22-8-7-20-16-21(29)11-13-27(20,5)25(22)12-14-28(23,24)6/h7,17-18,21-26,29-30H,4,8-16H2,1-3,5-6H3

InChI_3D 1S/C28H46O2/c1-17(2)19(4)26(30)15-18(3)23-9-10-24-22-8-7-20-16-21(29)11-13-27(20,5)25(22)12-14-28(23,24)6/h7,17-18,21-26,29-30H,4,8-16H2,1-3,5-6H3/t18-,21+,22+,23-,24+,25+,26+,27+,28-/m1/s1

AuxInfo 1/0/N:22,23,24,3,20,21,1,5,9,7,10,8,11,12,25,6,26,28,4,2,17,13,16,15,14,27,18,19,29,30/E:(1,2)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;;;s7;;s10;s8;s5;s8s13;s7s13;s9;s6s10;s2s11s14;s12s15s16;s18;s19;;;;;s4s22s23;s4s25;s16s24s25;s17;s27;s1;s3;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s27;s28;s29;s30;/rC:2.6037,-.4989,0;1.7371,0,0;2.4973,7.6003,0;2.1574,6.6598,0;3.4748,.0023,0;.8679,-.4977,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;3.4743,3.0237,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;5.2187,3.0279,0;;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;.9971,7.4684,0;1.3488,5.4996,0;4.8555,5.0105,0;3.4464,5.1306,0;1.173,6.484,0;2.8019,5.8952,0;4.0908,4.366,0;-.5953,-1.6456,0;3.5665,6.5397,0;2.6036,-.9989,0;2.9895,7.6882,0;2.1751,7.9826,0;3.9673,.0885,0;3.6452,-.4678,0;1.1888,-.8812,0;.5468,-.881,0;6.5915,1.5055,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;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;3.1535,3.4072,0;3.796,3.4064,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;5.5408,3.4103,0;-.4925,.0863,0;.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;1.4893,7.5563,0;.5049,7.3805,0;.9092,7.9606,0;.8566,5.4117,0;1.841,5.5875,0;1.4367,5.0074,0;4.5332,5.3928,0;5.1777,4.6282,0;5.2378,5.3327,0;3.8287,5.4528,0;3.0641,4.8083,0;.6808,6.3961,0;2.4196,5.573,0;3.7085,4.0437,0;-1.0876,-1.7334,0;4.0367,6.3697,0;

Duplicates ChEBI187951

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187951.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187951.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187951.sdf

Formula	C₂₈H₄₆O₂
MW	414.67
InChIKey	NMTGDMNIHVGVNP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	79
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	9
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	5.97
logP	6.5256
PSA	40.46
MR	129.11
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-137.99767
PM7_Total_Energy_ev	-4652.17678
PM7_Electronic_Energy_ev	-47938.84797
PM7_Dipole_Debye	2.41762
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.283
PM7_LUMO_Energy_ev	0.978
PM7_COSMO_Area_square_ang	437.97
PM7_COSMO_Volue_cubic_ang	573.24
PM7_Electron_Affinity_ev	-0.978
PM7_Ionization_Energy_ev	9.283
PM7_Energy_Gap_ev	10.261
PM7_Global_Hardness_ev	5.1305
PM7_Global_Softness_ev	0.19491277653250172
PM7_Chemical_Potential_ev	-4.1525
PM7_Electronigativity_ev	4.1525
PM7_Back_Donation_Energy_ev	-1.282625
PM7_Electrophilicity_ev	1.6804654760744566
OPENEYE_Name	(3~{S},8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-17-[(1~{R},3~{S})-3-hydroxy-1,5-dimethyl-4-methylene-hexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-ol
SMILES	C1=C2CC(CCC2(C3CCC4(C(C3C1)CCC4C(C)CC(C(=C)C(C)C)O)C)C)O
Canonical_SMILES	O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](C[C@@H](C(=C)C(C)C)O)C)C)C1)C
InChI	1/C28H46O2/c1-17(2)19(4)26(30)15-18(3)23-9-10-24-22-8-7-20-16-21(29)11-13-27(20,5)25(22)12-14-28(23,24)6/h7,17-18,21-26,29-30H,4,8-16H2,1-3,5-6H3
InChI_3D	1S/C28H46O2/c1-17(2)19(4)26(30)15-18(3)23-9-10-24-22-8-7-20-16-21(29)11-13-27(20,5)25(22)12-14-28(23,24)6/h7,17-18,21-26,29-30H,4,8-16H2,1-3,5-6H3/t18-,21+,22+,23-,24+,25+,26+,27+,28-/m1/s1
AuxInfo	1/0/N:22,23,24,3,20,21,1,5,9,7,10,8,11,12,25,6,26,28,4,2,17,13,16,15,14,27,18,19,29,30/E:(1,2)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;;;s7;;s10;s8;s5;s8s13;s7s13;s9;s6s10;s2s11s14;s12s15s16;s18;s19;;;;;s4s22s23;s4s25;s16s24s25;s17;s27;s1;s3;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s27;s28;s29;s30;/rC:2.6037,-.4989,0;1.7371,0,0;2.4973,7.6003,0;2.1574,6.6598,0;3.4748,.0023,0;.8679,-.4977,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;3.4743,3.0237,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;5.2187,3.0279,0;;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;.9971,7.4684,0;1.3488,5.4996,0;4.8555,5.0105,0;3.4464,5.1306,0;1.173,6.484,0;2.8019,5.8952,0;4.0908,4.366,0;-.5953,-1.6456,0;3.5665,6.5397,0;2.6036,-.9989,0;2.9895,7.6882,0;2.1751,7.9826,0;3.9673,.0885,0;3.6452,-.4678,0;1.1888,-.8812,0;.5468,-.881,0;6.5915,1.5055,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;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;3.1535,3.4072,0;3.796,3.4064,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;5.5408,3.4103,0;-.4925,.0863,0;.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;1.4893,7.5563,0;.5049,7.3805,0;.9092,7.9606,0;.8566,5.4117,0;1.841,5.5875,0;1.4367,5.0074,0;4.5332,5.3928,0;5.1777,4.6282,0;5.2378,5.3327,0;3.8287,5.4528,0;3.0641,4.8083,0;.6808,6.3961,0;2.4196,5.573,0;3.7085,4.0437,0;-1.0876,-1.7334,0;4.0367,6.3697,0;
Duplicates	ChEBI187951
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187951.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187951.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187951.sdf