CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183571 (98378)

Formula C₃₀H₄₆O₄

MW 470.69

InChIKey SZCAPUAJXOKPIR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 83

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 7

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.62

logP 5.3789

PSA 77.76

MR 139.091

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -187.06344

PM7_Total_Energy_ev -5487.38539

PM7_Electronic_Energy_ev -57837.63806

PM7_Dipole_Debye 4.9532

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.69

PM7_LUMO_Energy_ev 0.43

PM7_COSMO_Area_square_ang 466.43

PM7_COSMO_Volue_cubic_ang 624.38

PM7_Electron_Affinity_ev -0.43

PM7_Ionization_Energy_ev 8.69

PM7_Energy_Gap_ev 9.12

PM7_Global_Hardness_ev 4.56

PM7_Global_Softness_ev 0.21929824561403508

PM7_Chemical_Potential_ev -4.13

PM7_Electronigativity_ev 4.13

PM7_Back_Donation_Energy_ev -1.14

PM7_Electrophilicity_ev 1.8702741228070174

OPENEYE_Name (5~{R},10~{S},13~{R},14~{R},15~{S},17~{R})-15-hydroxy-17-[(1~{R})-6-hydroxy-5-(hydroxymethyl)-1-methyl-hex-4-enyl]-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one

SMILES C1=C2C(=CCC3(C2(C(CC3C(C)CCC=C(CO)CO)O)C)C)C4(CCC(=O)C(C4C1)(C)C)C

Canonical_SMILES OCC(=CCC[C@H]([C@H]1C[C@@H]([C@@]2([C@]1(C)CC=C1C2=CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)O)C)CO

InChI 1/C30H46O4/c1-19(8-7-9-20(17-31)18-32)23-16-26(34)30(6)22-10-11-24-27(2,3)25(33)13-14-28(24,4)21(22)12-15-29(23,30)5/h9-10,12,19,23-24,26,31-32,34H,7-8,11,13-18H2,1-6H3

InChI_3D 1S/C30H46O4/c1-19(8-7-9-20(17-31)18-32)23-16-26(34)30(6)22-10-11-24-27(2,3)25(33)13-14-28(24,4)21(22)12-15-29(23,30)5/h9-10,12,19,23-24,26,31-32,34H,7-8,11,13-18H2,1-6H3/t19-,23-,24+,26+,28-,29-,30-/m1/s1

AuxInfo 1/0/N:25,22,23,20,24,21,26,29,6,1,8,2,10,11,9,12,27,28,30,7,4,3,14,13,5,15,18,16,19,17,33,34,31,32/E:(2,3)(17,18)(31,32)/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;;;d6;s1;s2;s5;s10;;s8;s12;s12;s4s11s13;s3s15;s5s13;s9s14s17;s16;s17;s18;s18;s19;;s6;s7;s7;s26;s14s25s29;d5;s15;s27;s28;s1;s2;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s32;s33;s34;/rC:3.4748,.0023,0;2.5967,2.5196,0;3.4759,1.0071,0;2.6012,1.5123,0;;2.1574,6.6598,0;2.4973,7.6003,0;2.6037,-.4989,0;3.4743,3.0237,0;0,1.0056,0;.8679,1.5135,0;6.0928,2.5162,0;1.7371,0,0;5.2187,3.0279,0;6.0915,1.5061,0;1.7358,1.0056,0;4.3477,1.5084,0;.8679,-.4977,0;4.349,2.5184,0;2.6037,.5088,0;4.605,.5421,0;1.9909,-1.8399,0;-.256,-1.8391,0;5.2163,2.0206,0;4.8555,5.0105,0;2.8019,5.8952,0;1.8528,8.3649,0;3.4817,7.7761,0;3.4464,5.1306,0;4.0908,4.366,0;-.8653,-.5013,0;7.0915,1.5048,0;1.2083,9.1295,0;4.4662,7.9519,0;3.9075,-.2483,0;2.1634,2.7691,0;1.6652,6.5719,0;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;6.2659,2.9853,0;6.585,2.428,0;1.3044,.2505,0;5.5408,3.4103,0;6.0908,1.0061,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;5.0882,.6707,0;4.1219,.4134,0;4.7337,.0589,0;2.3744,-1.519,0;1.6074,-2.1607,0;2.3117,-2.2233,0;.1273,-2.1602,0;-.5771,-2.2224,0;-.6392,-1.518,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;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;1.4705,8.0426,0;2.2351,8.6871,0;3.3938,8.2683,0;3.5697,7.2839,0;3.8287,5.4528,0;3.0641,4.8083,0;3.7085,4.0437,0;7.3409,1.0715,0;.7161,9.0416,0;4.6361,8.4222,0;

Duplicates ChEBI183571

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183571.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183571.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183571.sdf

Formula	C₃₀H₄₆O₄
MW	470.69
InChIKey	SZCAPUAJXOKPIR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	83
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	7
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.62
logP	5.3789
PSA	77.76
MR	139.091
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-187.06344
PM7_Total_Energy_ev	-5487.38539
PM7_Electronic_Energy_ev	-57837.63806
PM7_Dipole_Debye	4.9532
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.69
PM7_LUMO_Energy_ev	0.43
PM7_COSMO_Area_square_ang	466.43
PM7_COSMO_Volue_cubic_ang	624.38
PM7_Electron_Affinity_ev	-0.43
PM7_Ionization_Energy_ev	8.69
PM7_Energy_Gap_ev	9.12
PM7_Global_Hardness_ev	4.56
PM7_Global_Softness_ev	0.21929824561403508
PM7_Chemical_Potential_ev	-4.13
PM7_Electronigativity_ev	4.13
PM7_Back_Donation_Energy_ev	-1.14
PM7_Electrophilicity_ev	1.8702741228070174
OPENEYE_Name	(5~{R},10~{S},13~{R},14~{R},15~{S},17~{R})-15-hydroxy-17-[(1~{R})-6-hydroxy-5-(hydroxymethyl)-1-methyl-hex-4-enyl]-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
SMILES	C1=C2C(=CCC3(C2(C(CC3C(C)CCC=C(CO)CO)O)C)C)C4(CCC(=O)C(C4C1)(C)C)C
Canonical_SMILES	OCC(=CCC[C@H]([C@H]1C[C@@H]([C@@]2([C@]1(C)CC=C1C2=CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)O)C)CO
InChI	1/C30H46O4/c1-19(8-7-9-20(17-31)18-32)23-16-26(34)30(6)22-10-11-24-27(2,3)25(33)13-14-28(24,4)21(22)12-15-29(23,30)5/h9-10,12,19,23-24,26,31-32,34H,7-8,11,13-18H2,1-6H3
InChI_3D	1S/C30H46O4/c1-19(8-7-9-20(17-31)18-32)23-16-26(34)30(6)22-10-11-24-27(2,3)25(33)13-14-28(24,4)21(22)12-15-29(23,30)5/h9-10,12,19,23-24,26,31-32,34H,7-8,11,13-18H2,1-6H3/t19-,23-,24+,26+,28-,29-,30-/m1/s1
AuxInfo	1/0/N:25,22,23,20,24,21,26,29,6,1,8,2,10,11,9,12,27,28,30,7,4,3,14,13,5,15,18,16,19,17,33,34,31,32/E:(2,3)(17,18)(31,32)/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;;;d6;s1;s2;s5;s10;;s8;s12;s12;s4s11s13;s3s15;s5s13;s9s14s17;s16;s17;s18;s18;s19;;s6;s7;s7;s26;s14s25s29;d5;s15;s27;s28;s1;s2;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s32;s33;s34;/rC:3.4748,.0023,0;2.5967,2.5196,0;3.4759,1.0071,0;2.6012,1.5123,0;;2.1574,6.6598,0;2.4973,7.6003,0;2.6037,-.4989,0;3.4743,3.0237,0;0,1.0056,0;.8679,1.5135,0;6.0928,2.5162,0;1.7371,0,0;5.2187,3.0279,0;6.0915,1.5061,0;1.7358,1.0056,0;4.3477,1.5084,0;.8679,-.4977,0;4.349,2.5184,0;2.6037,.5088,0;4.605,.5421,0;1.9909,-1.8399,0;-.256,-1.8391,0;5.2163,2.0206,0;4.8555,5.0105,0;2.8019,5.8952,0;1.8528,8.3649,0;3.4817,7.7761,0;3.4464,5.1306,0;4.0908,4.366,0;-.8653,-.5013,0;7.0915,1.5048,0;1.2083,9.1295,0;4.4662,7.9519,0;3.9075,-.2483,0;2.1634,2.7691,0;1.6652,6.5719,0;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;6.2659,2.9853,0;6.585,2.428,0;1.3044,.2505,0;5.5408,3.4103,0;6.0908,1.0061,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;5.0882,.6707,0;4.1219,.4134,0;4.7337,.0589,0;2.3744,-1.519,0;1.6074,-2.1607,0;2.3117,-2.2233,0;.1273,-2.1602,0;-.5771,-2.2224,0;-.6392,-1.518,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;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;1.4705,8.0426,0;2.2351,8.6871,0;3.3938,8.2683,0;3.5697,7.2839,0;3.8287,5.4528,0;3.0641,4.8083,0;3.7085,4.0437,0;7.3409,1.0715,0;.7161,9.0416,0;4.6361,8.4222,0;
Duplicates	ChEBI183571
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183571.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183571.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183571.sdf