CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193539 (106871)

Formula C₂₉H₄₆O

MW 410.68

InChIKey FNCTWJAIYWHSQR-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 6

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 9.48

logP 7.7099

PSA 20.23

MR 131.461

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.34077

PM7_Total_Energy_ev -4478.65365

PM7_Electronic_Energy_ev -46702.75805

PM7_Dipole_Debye 2.17992

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.869

PM7_LUMO_Energy_ev 0.583

PM7_COSMO_Area_square_ang 443.37

PM7_COSMO_Volue_cubic_ang 592.11

PM7_Electron_Affinity_ev -0.583

PM7_Ionization_Energy_ev 8.869

PM7_Energy_Gap_ev 9.452

PM7_Global_Hardness_ev 4.726

PM7_Global_Softness_ev 0.21159542953872196

PM7_Chemical_Potential_ev -4.143

PM7_Electronigativity_ev 4.143

PM7_Back_Donation_Energy_ev -1.1815

PM7_Electrophilicity_ev 1.8159594794752434

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

SMILES C(=C)=C(CCC(C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C)C(C)C

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

InChI 1/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-20,23-27,30H,1,8-9,11-18H2,2-6H3

InChI_3D 1S/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-20,23-27,30H,1,8-9,11-18H2,2-6H3/t20-,23+,24+,25-,26+,27+,28+,29-/m1/s1

AuxInfo 1/0/N:4,23,24,25,21,22,1,27,26,2,6,10,8,11,9,12,13,7,28,29,5,3,18,14,17,16,15,19,20,30/E:(2,3)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;d1;s2;s3;;;s8;;s11;s9;s6;s9s14;s8s14;s10;s7s11;s3s12s15;s13s16s17;s19;s20;;;;s5;s26;s5s23s24;s17s25s27;s18;s2;s4;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s29;s30;/rC:2.4973,7.6003,0;2.6037,-.4989,0;1.7371,0,0;2.8372,8.5407,0;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;1.3488,5.4996,0;.9971,7.4684,0;4.8555,5.0105,0;2.8019,5.8952,0;3.4464,5.1306,0;1.173,6.484,0;4.0908,4.366,0;-.5953,-1.6456,0;2.6036,-.9989,0;2.515,8.923,0;3.3295,8.6286,0;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;1.841,5.5875,0;.8566,5.4117,0;1.4367,5.0074,0;.5049,7.3805,0;1.4893,7.5563,0;.9092,7.9606,0;4.5332,5.3928,0;5.1777,4.6282,0;5.2378,5.3327,0;3.1842,6.2175,0;2.4196,5.573,0;3.8287,5.4528,0;3.0641,4.8083,0;.6808,6.3961,0;3.7085,4.0437,0;-1.0876,-1.7334,0;

Duplicates ChEBI193539

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193539.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193539.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193539.sdf

Formula	C₂₉H₄₆O
MW	410.68
InChIKey	FNCTWJAIYWHSQR-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	6
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	9.48
logP	7.7099
PSA	20.23
MR	131.461
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.34077
PM7_Total_Energy_ev	-4478.65365
PM7_Electronic_Energy_ev	-46702.75805
PM7_Dipole_Debye	2.17992
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.869
PM7_LUMO_Energy_ev	0.583
PM7_COSMO_Area_square_ang	443.37
PM7_COSMO_Volue_cubic_ang	592.11
PM7_Electron_Affinity_ev	-0.583
PM7_Ionization_Energy_ev	8.869
PM7_Energy_Gap_ev	9.452
PM7_Global_Hardness_ev	4.726
PM7_Global_Softness_ev	0.21159542953872196
PM7_Chemical_Potential_ev	-4.143
PM7_Electronigativity_ev	4.143
PM7_Back_Donation_Energy_ev	-1.1815
PM7_Electrophilicity_ev	1.8159594794752434
OPENEYE_Name	(3~{S},8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-17-[(1~{R})-4-isopropyl-1-methyl-hexa-4,5-dienyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-ol
SMILES	C(=C)=C(CCC(C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C)C(C)C
Canonical_SMILES	C=C=C(C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C
InChI	1/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-20,23-27,30H,1,8-9,11-18H2,2-6H3
InChI_3D	1S/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-20,23-27,30H,1,8-9,11-18H2,2-6H3/t20-,23+,24+,25-,26+,27+,28+,29-/m1/s1
AuxInfo	1/0/N:4,23,24,25,21,22,1,27,26,2,6,10,8,11,9,12,13,7,28,29,5,3,18,14,17,16,15,19,20,30/E:(2,3)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;d1;s2;s3;;;s8;;s11;s9;s6;s9s14;s8s14;s10;s7s11;s3s12s15;s13s16s17;s19;s20;;;;s5;s26;s5s23s24;s17s25s27;s18;s2;s4;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s29;s30;/rC:2.4973,7.6003,0;2.6037,-.4989,0;1.7371,0,0;2.8372,8.5407,0;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;1.3488,5.4996,0;.9971,7.4684,0;4.8555,5.0105,0;2.8019,5.8952,0;3.4464,5.1306,0;1.173,6.484,0;4.0908,4.366,0;-.5953,-1.6456,0;2.6036,-.9989,0;2.515,8.923,0;3.3295,8.6286,0;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;1.841,5.5875,0;.8566,5.4117,0;1.4367,5.0074,0;.5049,7.3805,0;1.4893,7.5563,0;.9092,7.9606,0;4.5332,5.3928,0;5.1777,4.6282,0;5.2378,5.3327,0;3.1842,6.2175,0;2.4196,5.573,0;3.8287,5.4528,0;3.0641,4.8083,0;.6808,6.3961,0;3.7085,4.0437,0;-1.0876,-1.7334,0;
Duplicates	ChEBI193539
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193539.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193539.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193539.sdf