CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192039 (105731)

Formula C₃₀H₄₈O₃

MW 456.71

InChIKey LIJZGBVDQCTWLG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 84

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 7

ONatoms 3

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.27

logP 6.1999

PSA 60.69

MR 138.891

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -156.08919

PM7_Total_Energy_ev -5219.22156

PM7_Electronic_Energy_ev -55161.6638

PM7_Dipole_Debye 1.93888

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.582

PM7_LUMO_Energy_ev 0.533

PM7_COSMO_Area_square_ang 471

PM7_COSMO_Volue_cubic_ang 624.01

PM7_Electron_Affinity_ev -0.533

PM7_Ionization_Energy_ev 8.582

PM7_Energy_Gap_ev 9.115

PM7_Global_Hardness_ev 4.5575

PM7_Global_Softness_ev 0.21941854086670323

PM7_Chemical_Potential_ev -4.0245

PM7_Electronigativity_ev 4.0245

PM7_Back_Donation_Energy_ev -1.139375

PM7_Electrophilicity_ev 1.7769171969281403

OPENEYE_Name 2-[(4~{R})-4-[(3~{S},5~{R},10~{S},13~{R},14~{R},17~{R})-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pentylidene]propane-1,3-diol

SMILES C1=C2C(=CCC3(C2(CCC3C(C)CCC=C(CO)CO)C)C)C4(CCC(C(C4C1)(C)C)O)C

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

InChI 1/C30H48O3/c1-20(8-7-9-21(18-31)19-32)22-12-16-30(6)24-10-11-25-27(2,3)26(33)14-15-28(25,4)23(24)13-17-29(22,30)5/h9-10,13,20,22,25-26,31-33H,7-8,11-12,14-19H2,1-6H3

InChI_3D 1S/C30H48O3/c1-20(8-7-9-21(18-31)19-32)22-12-16-30(6)24-10-11-25-27(2,3)26(33)14-15-28(25,4)23(24)13-17-29(22,30)5/h9-10,13,20,22,25-26,31-33H,7-8,11-12,14-19H2,1-6H3/t20-,22-,25+,26+,28-,29-,30+/m1/s1

AuxInfo 1/0/N:25,23,24,20,22,21,26,29,5,1,7,9,2,10,12,11,8,27,28,30,6,14,4,3,13,15,19,16,18,17,32,33,31/E:(2,3)(18,19)(31,32)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;;d5;s1;s2;;;s9;s10;s7;s9;s10;s4s12s13;s3s11;s8s14s17;s13s15;s16;s17;s18;s19;s19;;s5;s6;s6;s26;s14s25s29;s15;s27;s28;s1;s2;s5;s7;s7;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;s31;s32;s33;/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;6.0928,2.5162,0;0,1.0056,0;6.0915,1.5061,0;.8679,1.5135,0;1.7371,0,0;5.2187,3.0279,0;;1.7358,1.0056,0;4.3477,1.5084,0;4.349,2.5184,0;.8679,-.4977,0;2.6037,.5088,0;4.798,-.1827,0;5.2163,2.0206,0;1.9909,-1.8399,0;.2257,-1.2642,0;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;4.0909,4.366,0;-1.7237,.3022,0;1.2084,9.1295,0;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;6.2659,2.9853,0;6.585,2.428,0;-.4922,.9178,0;-.1728,1.4748,0;6.5915,1.5054,0;6.0908,1.0061,0;.5458,1.8959,0;1.19,1.8959,0;1.3044,.2505,0;5.5408,3.4103,0;-.1701,-.4702,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;5.2812,-.054,0;4.3149,-.3113,0;4.9267,-.6658,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;2.3744,-1.519,0;1.6074,-2.1607,0;2.3117,-2.2233,0;-.1576,-.9431,0;.609,-1.5853,0;-.0954,-1.6475,0;4.5332,5.3928,0;5.1777,4.6282,0;5.2378,5.3327,0;3.1842,6.2174,0;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;-2.0447,-.0811,0;.7161,9.0416,0;4.6361,8.4222,0;

Duplicates ChEBI192039

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192039.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192039.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192039.sdf

Formula	C₃₀H₄₈O₃
MW	456.71
InChIKey	LIJZGBVDQCTWLG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	84
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	7
ONatoms	3
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.27
logP	6.1999
PSA	60.69
MR	138.891
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-156.08919
PM7_Total_Energy_ev	-5219.22156
PM7_Electronic_Energy_ev	-55161.6638
PM7_Dipole_Debye	1.93888
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.582
PM7_LUMO_Energy_ev	0.533
PM7_COSMO_Area_square_ang	471
PM7_COSMO_Volue_cubic_ang	624.01
PM7_Electron_Affinity_ev	-0.533
PM7_Ionization_Energy_ev	8.582
PM7_Energy_Gap_ev	9.115
PM7_Global_Hardness_ev	4.5575
PM7_Global_Softness_ev	0.21941854086670323
PM7_Chemical_Potential_ev	-4.0245
PM7_Electronigativity_ev	4.0245
PM7_Back_Donation_Energy_ev	-1.139375
PM7_Electrophilicity_ev	1.7769171969281403
OPENEYE_Name	2-[(4~{R})-4-[(3~{S},5~{R},10~{S},13~{R},14~{R},17~{R})-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pentylidene]propane-1,3-diol
SMILES	C1=C2C(=CCC3(C2(CCC3C(C)CCC=C(CO)CO)C)C)C4(CCC(C(C4C1)(C)C)O)C
Canonical_SMILES	OCC(=CCC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC=C1C2=CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C)CO
InChI	1/C30H48O3/c1-20(8-7-9-21(18-31)19-32)22-12-16-30(6)24-10-11-25-27(2,3)26(33)14-15-28(25,4)23(24)13-17-29(22,30)5/h9-10,13,20,22,25-26,31-33H,7-8,11-12,14-19H2,1-6H3
InChI_3D	1S/C30H48O3/c1-20(8-7-9-21(18-31)19-32)22-12-16-30(6)24-10-11-25-27(2,3)26(33)14-15-28(25,4)23(24)13-17-29(22,30)5/h9-10,13,20,22,25-26,31-33H,7-8,11-12,14-19H2,1-6H3/t20-,22-,25+,26+,28-,29-,30+/m1/s1
AuxInfo	1/0/N:25,23,24,20,22,21,26,29,5,1,7,9,2,10,12,11,8,27,28,30,6,14,4,3,13,15,19,16,18,17,32,33,31/E:(2,3)(18,19)(31,32)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;;d5;s1;s2;;;s9;s10;s7;s9;s10;s4s12s13;s3s11;s8s14s17;s13s15;s16;s17;s18;s19;s19;;s5;s6;s6;s26;s14s25s29;s15;s27;s28;s1;s2;s5;s7;s7;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;s31;s32;s33;/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;6.0928,2.5162,0;0,1.0056,0;6.0915,1.5061,0;.8679,1.5135,0;1.7371,0,0;5.2187,3.0279,0;;1.7358,1.0056,0;4.3477,1.5084,0;4.349,2.5184,0;.8679,-.4977,0;2.6037,.5088,0;4.798,-.1827,0;5.2163,2.0206,0;1.9909,-1.8399,0;.2257,-1.2642,0;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;4.0909,4.366,0;-1.7237,.3022,0;1.2084,9.1295,0;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;6.2659,2.9853,0;6.585,2.428,0;-.4922,.9178,0;-.1728,1.4748,0;6.5915,1.5054,0;6.0908,1.0061,0;.5458,1.8959,0;1.19,1.8959,0;1.3044,.2505,0;5.5408,3.4103,0;-.1701,-.4702,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;5.2812,-.054,0;4.3149,-.3113,0;4.9267,-.6658,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;2.3744,-1.519,0;1.6074,-2.1607,0;2.3117,-2.2233,0;-.1576,-.9431,0;.609,-1.5853,0;-.0954,-1.6475,0;4.5332,5.3928,0;5.1777,4.6282,0;5.2378,5.3327,0;3.1842,6.2174,0;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;-2.0447,-.0811,0;.7161,9.0416,0;4.6361,8.4222,0;
Duplicates	ChEBI192039
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192039.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192039.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192039.sdf