CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4940 (2065)

Formula C₃₀H₅₀O

MW 426.72

InChIKey CAHGCLMLTWQZNJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 84

Rotat_Bonds 5

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 7.42

logP 8.4791

PSA 20.23

MR 137.042

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.81183

PM7_Total_Energy_ev -4656.74921

PM7_Electronic_Energy_ev -51306.35129

PM7_Dipole_Debye 1.89841

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.735

PM7_LUMO_Energy_ev 1.311

PM7_COSMO_Area_square_ang 459.62

PM7_COSMO_Volue_cubic_ang 611.06

PM7_Electron_Affinity_ev -1.311

PM7_Ionization_Energy_ev 8.735

PM7_Energy_Gap_ev 10.046

PM7_Global_Hardness_ev 5.023

PM7_Global_Softness_ev 0.1990842126219391

PM7_Chemical_Potential_ev -3.712

PM7_Electronigativity_ev 3.712

PM7_Back_Donation_Energy_ev -1.25575

PM7_Electrophilicity_ev 1.3715851085008959

OPENEYE_Name (3~{S},5~{R},10~{S},13~{S},14~{S},17~{S})-17-[(1~{R})-1,5-dimethylhex-4-enyl]-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)CCC=C(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/C30H50O/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/h10,21-22,25-26,31H,9,11-19H2,1-8H3

InChI_3D 1S/C30H50O/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/h10,21-22,25-26,31H,9,11-19H2,1-8H3/t21-,22+,25+,26+,28-,29+,30-/m1/s1

AuxInfo 1/0/N:20,21,27,25,26,22,24,23,28,3,29,6,7,9,5,10,12,11,8,4,30,14,1,2,13,15,19,16,18,17,31/E:(1,2)(4,5)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s6;s5;;;s9;s10;s7;s9;s10;s1s12s13;s2s11;s8s14s17;s13s15;s4;s4;s16;s17;s18;s19;s19;;s3;s28;s14s27s29;s15;s3;s5;s5;s6;s6;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;s26;s27;s27;s27;s28;s28;s29;s29;s30;s31;/rC:2.6012,1.5123,0;3.4759,1.0071,0;2.1574,6.6598,0;1.173,6.484,0;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;.833,5.5435,0;.5285,7.2486,0;2.6037,.5088,0;4.605,.5421,0;5.2163,2.0206,0;1.5096,-1.2646,0;-.256,-1.8391,0;4.8555,5.0105,0;2.8019,5.8952,0;3.4464,5.1306,0;4.0908,4.366,0;-1.7237,.3022,0;2.3274,7.13,0;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;.3628,5.7135,0;1.3033,5.3736,0;.6631,5.0733,0;.1462,6.9264,0;.9108,7.5708,0;.2062,7.6309,0;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;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;3.8287,5.4528,0;3.0641,4.8083,0;3.7085,4.0437,0;-2.0447,-.0811,0;

Duplicates ChEBI4940;ChEBI16521;ChEBI175463

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4940.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4940.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4940.sdf

Formula	C₃₀H₅₀O
MW	426.72
InChIKey	CAHGCLMLTWQZNJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	84
Rotat_Bonds	5
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	7.42
logP	8.4791
PSA	20.23
MR	137.042
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.81183
PM7_Total_Energy_ev	-4656.74921
PM7_Electronic_Energy_ev	-51306.35129
PM7_Dipole_Debye	1.89841
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.735
PM7_LUMO_Energy_ev	1.311
PM7_COSMO_Area_square_ang	459.62
PM7_COSMO_Volue_cubic_ang	611.06
PM7_Electron_Affinity_ev	-1.311
PM7_Ionization_Energy_ev	8.735
PM7_Energy_Gap_ev	10.046
PM7_Global_Hardness_ev	5.023
PM7_Global_Softness_ev	0.1990842126219391
PM7_Chemical_Potential_ev	-3.712
PM7_Electronigativity_ev	3.712
PM7_Back_Donation_Energy_ev	-1.25575
PM7_Electrophilicity_ev	1.3715851085008959
OPENEYE_Name	(3~{S},5~{R},10~{S},13~{S},14~{S},17~{S})-17-[(1~{R})-1,5-dimethylhex-4-enyl]-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)CCC=C(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/C30H50O/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/h10,21-22,25-26,31H,9,11-19H2,1-8H3
InChI_3D	1S/C30H50O/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/h10,21-22,25-26,31H,9,11-19H2,1-8H3/t21-,22+,25+,26+,28-,29+,30-/m1/s1
AuxInfo	1/0/N:20,21,27,25,26,22,24,23,28,3,29,6,7,9,5,10,12,11,8,4,30,14,1,2,13,15,19,16,18,17,31/E:(1,2)(4,5)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s6;s5;;;s9;s10;s7;s9;s10;s1s12s13;s2s11;s8s14s17;s13s15;s4;s4;s16;s17;s18;s19;s19;;s3;s28;s14s27s29;s15;s3;s5;s5;s6;s6;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;s26;s27;s27;s27;s28;s28;s29;s29;s30;s31;/rC:2.6012,1.5123,0;3.4759,1.0071,0;2.1574,6.6598,0;1.173,6.484,0;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;.833,5.5435,0;.5285,7.2486,0;2.6037,.5088,0;4.605,.5421,0;5.2163,2.0206,0;1.5096,-1.2646,0;-.256,-1.8391,0;4.8555,5.0105,0;2.8019,5.8952,0;3.4464,5.1306,0;4.0908,4.366,0;-1.7237,.3022,0;2.3274,7.13,0;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;.3628,5.7135,0;1.3033,5.3736,0;.6631,5.0733,0;.1462,6.9264,0;.9108,7.5708,0;.2062,7.6309,0;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;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;3.8287,5.4528,0;3.0641,4.8083,0;3.7085,4.0437,0;-2.0447,-.0811,0;
Duplicates	ChEBI4940;ChEBI16521;ChEBI175463
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4940.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4940.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4940.sdf