CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28113 (8033)

Formula C₃₀H₅₂O

MW 428.74

InChIKey MBZYKEVPFYHDOH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 83

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 86

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 7

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 8.55

logP 8.559

PSA 20.23

MR 137.516

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -127.27599

PM7_Total_Energy_ev -4684.29737

PM7_Electronic_Energy_ev -51685.22261

PM7_Dipole_Debye 1.95717

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.741

PM7_LUMO_Energy_ev 1.484

PM7_COSMO_Area_square_ang 463.23

PM7_COSMO_Volue_cubic_ang 612.21

PM7_Electron_Affinity_ev -1.484

PM7_Ionization_Energy_ev 8.741

PM7_Energy_Gap_ev 10.225

PM7_Global_Hardness_ev 5.1125

PM7_Global_Softness_ev 0.19559902200489

PM7_Chemical_Potential_ev -3.6285

PM7_Electronigativity_ev 3.6285

PM7_Back_Donation_Energy_ev -1.278125

PM7_Electrophilicity_ev 1.2876295599022005

OPENEYE_Name (3~{S},5~{R},10~{S},13~{R},14~{R},17~{R})-17-[(1~{R})-1,5-dimethylhexyl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1~{H}-cyclopenta[a]phenanthren-3-ol

SMILES C12=C(CCC3C1(CCC(C3(C)C)O)C)C4(CCC(C4(CC2)C)C(C)CCCC(C)C)C

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

InChI 1/C30H52O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h20-22,25-26,31H,9-19H2,1-8H3

InChI_3D 1S/C30H52O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h20-22,25-26,31H,9-19H2,1-8H3/t21-,22-,25+,26+,28-,29-,30+/m1/s1

AuxInfo 1/0/N:24,25,23,21,22,18,20,19,26,28,27,4,5,7,3,8,10,9,6,30,29,12,1,2,11,13,17,14,16,15,31/E:(1,2)(4,5)/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;s4;s3;;;s7;s8;s5;s7;s8;s1s10s11;s2s9;s6s12s15;s11s13;s14;s15;s16;s17;s17;;;;;s26;s26;s12s23s27;s24s25s28;s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s18;s18;s18;s19;s19;s19;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;s30;s31;/rC:2.6012,1.5123,0;3.4759,1.0071,0;2.5967,2.5196,0;3.4748,.0023,0;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;4.605,.5421,0;5.2163,2.0206,0;1.5096,-1.2646,0;-.256,-1.8391,0;5.3388,4.437,0;4.17,7.3753,0;5.5791,7.2552,0;3.2852,5.3217,0;3.9297,4.5571,0;4.0499,5.9662,0;4.5742,3.7925,0;4.8145,6.6107,0;-1.7237,.3022,0;2.1045,2.4317,0;2.4257,2.9894,0;3.9673,.0885,0;3.6452,-.4678,0;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;4.1219,.4134,0;5.0882,.6707,0;4.7337,.0589,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;1.1261,-1.5855,0;1.8305,-1.6481,0;1.8931,-.9438,0;.1273,-2.1602,0;-.6392,-1.518,0;-.5771,-2.2224,0;5.0166,4.8193,0;5.6611,4.0547,0;5.7211,4.7592,0;3.7877,7.0531,0;4.5523,7.6976,0;3.8477,7.7576,0;5.2568,7.6375,0;5.9013,6.8729,0;5.9614,7.5774,0;2.963,5.7041,0;2.9029,4.9995,0;4.312,4.8794,0;3.5474,4.2349,0;3.7276,6.3485,0;4.3721,5.5839,0;4.1919,3.4703,0;5.1367,6.2284,0;-2.0447,-.0811,0;

Duplicates ChEBI28113

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28113.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28113.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28113.sdf

Formula	C₃₀H₅₂O
MW	428.74
InChIKey	MBZYKEVPFYHDOH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	83
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	86
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	7
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	8.55
logP	8.559
PSA	20.23
MR	137.516
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-127.27599
PM7_Total_Energy_ev	-4684.29737
PM7_Electronic_Energy_ev	-51685.22261
PM7_Dipole_Debye	1.95717
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.741
PM7_LUMO_Energy_ev	1.484
PM7_COSMO_Area_square_ang	463.23
PM7_COSMO_Volue_cubic_ang	612.21
PM7_Electron_Affinity_ev	-1.484
PM7_Ionization_Energy_ev	8.741
PM7_Energy_Gap_ev	10.225
PM7_Global_Hardness_ev	5.1125
PM7_Global_Softness_ev	0.19559902200489
PM7_Chemical_Potential_ev	-3.6285
PM7_Electronigativity_ev	3.6285
PM7_Back_Donation_Energy_ev	-1.278125
PM7_Electrophilicity_ev	1.2876295599022005
OPENEYE_Name	(3~{S},5~{R},10~{S},13~{R},14~{R},17~{R})-17-[(1~{R})-1,5-dimethylhexyl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1~{H}-cyclopenta[a]phenanthren-3-ol
SMILES	C12=C(CCC3C1(CCC(C3(C)C)O)C)C4(CCC(C4(CC2)C)C(C)CCCC(C)C)C
Canonical_SMILES	CC(CCC[C@H]([C@H]1CC[C@@]2([C@]1(C)CCC1=C2CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C)C
InChI	1/C30H52O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h20-22,25-26,31H,9-19H2,1-8H3
InChI_3D	1S/C30H52O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h20-22,25-26,31H,9-19H2,1-8H3/t21-,22-,25+,26+,28-,29-,30+/m1/s1
AuxInfo	1/0/N:24,25,23,21,22,18,20,19,26,28,27,4,5,7,3,8,10,9,6,30,29,12,1,2,11,13,17,14,16,15,31/E:(1,2)(4,5)/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;s4;s3;;;s7;s8;s5;s7;s8;s1s10s11;s2s9;s6s12s15;s11s13;s14;s15;s16;s17;s17;;;;;s26;s26;s12s23s27;s24s25s28;s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s18;s18;s18;s19;s19;s19;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;s30;s31;/rC:2.6012,1.5123,0;3.4759,1.0071,0;2.5967,2.5196,0;3.4748,.0023,0;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;4.605,.5421,0;5.2163,2.0206,0;1.5096,-1.2646,0;-.256,-1.8391,0;5.3388,4.437,0;4.17,7.3753,0;5.5791,7.2552,0;3.2852,5.3217,0;3.9297,4.5571,0;4.0499,5.9662,0;4.5742,3.7925,0;4.8145,6.6107,0;-1.7237,.3022,0;2.1045,2.4317,0;2.4257,2.9894,0;3.9673,.0885,0;3.6452,-.4678,0;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;4.1219,.4134,0;5.0882,.6707,0;4.7337,.0589,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;1.1261,-1.5855,0;1.8305,-1.6481,0;1.8931,-.9438,0;.1273,-2.1602,0;-.6392,-1.518,0;-.5771,-2.2224,0;5.0166,4.8193,0;5.6611,4.0547,0;5.7211,4.7592,0;3.7877,7.0531,0;4.5523,7.6976,0;3.8477,7.7576,0;5.2568,7.6375,0;5.9013,6.8729,0;5.9614,7.5774,0;2.963,5.7041,0;2.9029,4.9995,0;4.312,4.8794,0;3.5474,4.2349,0;3.7276,6.3485,0;4.3721,5.5839,0;4.1919,3.4703,0;5.1367,6.2284,0;-2.0447,-.0811,0;
Duplicates	ChEBI28113
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28113.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28113.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28113.sdf