CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194330 (107590)

Formula C₃₀H₄₈O

MW 424.71

InChIKey XMPNQYNQWPJRDZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 82

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 6

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 6.91

logP 8.2551

PSA 20.23

MR 136.828

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -86.34701

PM7_Total_Energy_ev -4629.27553

PM7_Electronic_Energy_ev -48603.6615

PM7_Dipole_Debye 1.47333

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.439

PM7_LUMO_Energy_ev 0.533

PM7_COSMO_Area_square_ang 468.29

PM7_COSMO_Volue_cubic_ang 600.12

PM7_Electron_Affinity_ev -0.533

PM7_Ionization_Energy_ev 8.439

PM7_Energy_Gap_ev 8.972

PM7_Global_Hardness_ev 4.486

PM7_Global_Softness_ev 0.22291573785109228

PM7_Chemical_Potential_ev -3.953

PM7_Electronigativity_ev 3.953

PM7_Back_Donation_Energy_ev -1.1215

PM7_Electrophilicity_ev 1.7416639545251895

OPENEYE_Name (3~{S},5~{R},10~{S},13~{R},17~{R})-17-[(1~{R})-1,5-dimethyl-4-methylene-hexyl]-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol

SMILES C1=C2C3=C(CCC2(C(C1)C(C)CCC(=C)C(C)C)C)C4(CCC(C(C4CC3)(C)C)O)C

Canonical_SMILES C=C(C(C)C)CC[C@H]([C@H]1CC=C2[C@]1(C)CCC1=C2CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C

InChI 1/C30H48O/c1-19(2)20(3)9-10-21(4)23-12-13-24-22-11-14-26-28(5,6)27(31)16-18-30(26,8)25(22)15-17-29(23,24)7/h13,19,21,23,26-27,31H,3,9-12,14-18H2,1-2,4-8H3

InChI_3D 1S/C30H48O/c1-19(2)20(3)9-10-21(4)23-12-13-24-22-11-14-26-28(5,6)27(31)16-18-30(26,8)25(22)15-17-29(23,24)7/h13,19,21,23,26-27,31H,3,9-12,14-18H2,1-2,4-8H3/t21-,23-,26+,27+,29-,30-/m1/s1

AuxInfo 1/0/N:24,25,5,26,22,23,20,21,27,28,8,7,1,10,9,12,11,13,29,6,30,3,15,2,4,14,16,19,17,18,31/E:(1,2)(5,6)/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;d3;;d5;s1;s3;s4;s8;s9;;s12;s10;s7;s12;s2s11s15;s4s13s14;s14s16;s17;s18;s19;s19;;;;s6;s27;s6s24s25;s15s26s28;s16;s1;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s30;s31;/rC:6.0915,1.5061,0;4.3477,1.5084,0;3.4759,1.0071,0;2.6012,1.5123,0;1.173,6.484,0;2.1574,6.6598,0;6.0928,2.5162,0;3.4748,.0023,0;2.5967,2.5196,0;2.6037,-.4989,0;3.4743,3.0237,0;0,1.0056,0;.8679,1.5135,0;1.7371,0,0;5.2187,3.0279,0;;4.349,2.5184,0;1.7358,1.0056,0;.8679,-.4977,0;5.2163,2.0206,0;2.6037,.5088,0;1.5096,-1.2646,0;-.256,-1.8391,0;3.4378,7.2603,0;1.5569,7.9402,0;4.8555,5.0105,0;2.8019,5.8952,0;3.4464,5.1306,0;2.4973,7.6003,0;4.0909,4.366,0;-1.7237,.3022,0;6.4446,1.1521,0;.8507,6.8663,0;1.003,6.0138,0;6.2659,2.9853,0;6.585,2.428,0;3.9673,.0885,0;3.6452,-.4678,0;2.1045,2.4317,0;2.4257,2.9894,0;2.9249,-.8821,0;2.2824,-.882,0;3.1535,3.4072,0;3.796,3.4064,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;1.3044,.2505,0;5.5408,3.4103,0;-.1701,-.4702,0;5.4652,2.4542,0;5.6499,1.7717,0;4.9674,1.5869,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;1.8931,-.9438,0;1.1261,-1.5855,0;1.8305,-1.6481,0;-.6392,-1.518,0;.1273,-2.1602,0;-.5771,-2.2224,0;3.2678,6.7901,0;3.6077,7.7306,0;3.908,7.0904,0;1.7268,8.4104,0;1.3869,7.47,0;1.0866,8.1102,0;4.5332,5.3928,0;5.1777,4.6282,0;5.2378,5.3327,0;2.4196,5.573,0;3.1842,6.2175,0;3.8287,5.4528,0;3.0641,4.8083,0;2.6673,8.0705,0;3.7085,4.0437,0;-2.0447,-.0811,0;

Duplicates ChEBI194330

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194330.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194330.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194330.sdf

Formula	C₃₀H₄₈O
MW	424.71
InChIKey	XMPNQYNQWPJRDZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	82
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	6
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	6.91
logP	8.2551
PSA	20.23
MR	136.828
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-86.34701
PM7_Total_Energy_ev	-4629.27553
PM7_Electronic_Energy_ev	-48603.6615
PM7_Dipole_Debye	1.47333
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.439
PM7_LUMO_Energy_ev	0.533
PM7_COSMO_Area_square_ang	468.29
PM7_COSMO_Volue_cubic_ang	600.12
PM7_Electron_Affinity_ev	-0.533
PM7_Ionization_Energy_ev	8.439
PM7_Energy_Gap_ev	8.972
PM7_Global_Hardness_ev	4.486
PM7_Global_Softness_ev	0.22291573785109228
PM7_Chemical_Potential_ev	-3.953
PM7_Electronigativity_ev	3.953
PM7_Back_Donation_Energy_ev	-1.1215
PM7_Electrophilicity_ev	1.7416639545251895
OPENEYE_Name	(3~{S},5~{R},10~{S},13~{R},17~{R})-17-[(1~{R})-1,5-dimethyl-4-methylene-hexyl]-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol
SMILES	C1=C2C3=C(CCC2(C(C1)C(C)CCC(=C)C(C)C)C)C4(CCC(C(C4CC3)(C)C)O)C
Canonical_SMILES	C=C(C(C)C)CC[C@H]([C@H]1CC=C2[C@]1(C)CCC1=C2CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C
InChI	1/C30H48O/c1-19(2)20(3)9-10-21(4)23-12-13-24-22-11-14-26-28(5,6)27(31)16-18-30(26,8)25(22)15-17-29(23,24)7/h13,19,21,23,26-27,31H,3,9-12,14-18H2,1-2,4-8H3
InChI_3D	1S/C30H48O/c1-19(2)20(3)9-10-21(4)23-12-13-24-22-11-14-26-28(5,6)27(31)16-18-30(26,8)25(22)15-17-29(23,24)7/h13,19,21,23,26-27,31H,3,9-12,14-18H2,1-2,4-8H3/t21-,23-,26+,27+,29-,30-/m1/s1
AuxInfo	1/0/N:24,25,5,26,22,23,20,21,27,28,8,7,1,10,9,12,11,13,29,6,30,3,15,2,4,14,16,19,17,18,31/E:(1,2)(5,6)/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;d3;;d5;s1;s3;s4;s8;s9;;s12;s10;s7;s12;s2s11s15;s4s13s14;s14s16;s17;s18;s19;s19;;;;s6;s27;s6s24s25;s15s26s28;s16;s1;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s30;s31;/rC:6.0915,1.5061,0;4.3477,1.5084,0;3.4759,1.0071,0;2.6012,1.5123,0;1.173,6.484,0;2.1574,6.6598,0;6.0928,2.5162,0;3.4748,.0023,0;2.5967,2.5196,0;2.6037,-.4989,0;3.4743,3.0237,0;0,1.0056,0;.8679,1.5135,0;1.7371,0,0;5.2187,3.0279,0;;4.349,2.5184,0;1.7358,1.0056,0;.8679,-.4977,0;5.2163,2.0206,0;2.6037,.5088,0;1.5096,-1.2646,0;-.256,-1.8391,0;3.4378,7.2603,0;1.5569,7.9402,0;4.8555,5.0105,0;2.8019,5.8952,0;3.4464,5.1306,0;2.4973,7.6003,0;4.0909,4.366,0;-1.7237,.3022,0;6.4446,1.1521,0;.8507,6.8663,0;1.003,6.0138,0;6.2659,2.9853,0;6.585,2.428,0;3.9673,.0885,0;3.6452,-.4678,0;2.1045,2.4317,0;2.4257,2.9894,0;2.9249,-.8821,0;2.2824,-.882,0;3.1535,3.4072,0;3.796,3.4064,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;1.3044,.2505,0;5.5408,3.4103,0;-.1701,-.4702,0;5.4652,2.4542,0;5.6499,1.7717,0;4.9674,1.5869,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;1.8931,-.9438,0;1.1261,-1.5855,0;1.8305,-1.6481,0;-.6392,-1.518,0;.1273,-2.1602,0;-.5771,-2.2224,0;3.2678,6.7901,0;3.6077,7.7306,0;3.908,7.0904,0;1.7268,8.4104,0;1.3869,7.47,0;1.0866,8.1102,0;4.5332,5.3928,0;5.1777,4.6282,0;5.2378,5.3327,0;2.4196,5.573,0;3.1842,6.2175,0;3.8287,5.4528,0;3.0641,4.8083,0;2.6673,8.0705,0;3.7085,4.0437,0;-2.0447,-.0811,0;
Duplicates	ChEBI194330
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194330.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194330.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194330.sdf