CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI20654 (7254)

Formula C₃₀H₅₂

MW 412.74

InChIKey HMDSENZCYXUARJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 86

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 11

ONatoms 0

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 0

Lipinski_Violations 1

XLogP3 0

XLogP 12.2

logP 8.9898

PSA 0

MR 134.974

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -79.05485

PM7_Total_Energy_ev -4388.74158

PM7_Electronic_Energy_ev -48826.14524

PM7_Dipole_Debye 0.09193

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.874

PM7_LUMO_Energy_ev 2.688

PM7_COSMO_Area_square_ang 447.67

PM7_COSMO_Volue_cubic_ang 594.59

PM7_Electron_Affinity_ev -2.688

PM7_Ionization_Energy_ev 9.874

PM7_Energy_Gap_ev 12.562

PM7_Global_Hardness_ev 6.281

PM7_Global_Softness_ev 0.15921031682853048

PM7_Chemical_Potential_ev -3.593

PM7_Electronigativity_ev 3.593

PM7_Back_Donation_Energy_ev -1.57025

PM7_Electrophilicity_ev 1.027674653717561

OPENEYE_Name (5~{R},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-17-[(1~{S})-1-[(1~{R},2~{R})-2-[(1~{R})-1,2-dimethylpropyl]-2-methyl-cyclopropyl]ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthrene

SMILES C1CCC2(C(C1)CCC3C2CCC4(C3CCC4C(C5CC5(C)C(C)C(C)C)C)C)C

Canonical_SMILES C[C@H]([C@H]1C[C@]1(C)[C@@H](C(C)C)C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CCCC2

InChI 1/C30H52/c1-19(2)21(4)30(7)18-27(30)20(3)24-13-14-25-23-12-11-22-10-8-9-16-28(22,5)26(23)15-17-29(24,25)6/h19-27H,8-18H2,1-7H3

InChI_3D 1S/C30H52/c1-19(2)21(4)30(7)18-27(30)20(3)24-13-14-25-23-12-11-22-10-8-9-16-28(22,5)26(23)15-17-29(24,25)6/h19-27H,8-18H2,1-7H3/t20-,21+,22+,23-,24+,25-,26-,27+,28-,29+,30+/m0/s1

AuxInfo 1/0/N:26,27,24,25,21,22,23,1,2,3,4,5,8,6,7,9,10,11,30,28,29,12,13,16,14,15,17,18,19,20/E:(1,2)/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s4;;;s6;s2;s7;;s3s4;s5;s6s13;s7s13;s8;s11;s9s12s15;s10s14s16;s11s17;s18;s19;s20;;;;;s16s17s24;s20s25;s26s27s29;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s29;s30;/rC:;0,1.0056,0;.8679,-.4977,0;2.6037,-.4989,0;3.4748,.0023,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;.8679,1.5135,0;3.4743,3.0237,0;3.6044,6.4713,0;1.7371,0,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;5.2187,3.0279,0;2.963,5.7041,0;1.7358,1.0056,0;4.349,2.5184,0;2.6176,6.6445,0;2.6037,.5088,0;5.2163,2.0206,0;2.6161,7.6445,0;4.8555,5.0105,0;.719,7.3212,0;-1.074,5.9851,0;.0862,5.1765,0;4.0908,4.366,0;.8948,6.3368,0;-.0896,6.161,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9178,0;-.1728,1.4748,0;1.1888,-.8812,0;.5468,-.881,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;6.5915,1.5055,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;6.2659,2.9853,0;6.585,2.428,0;.5458,1.8959,0;1.19,1.8959,0;3.1535,3.4072,0;3.796,3.4064,0;4.0377,6.2219,0;3.7748,6.9413,0;1.3044,.2505,0;3.4764,1.5071,0;4.4764,1.0252,0;2.1669,1.76,0;5.5408,3.4103,0;2.5306,5.4529,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;3.1161,7.6453,0;2.1161,7.6438,0;2.6153,8.1445,0;5.1777,4.6282,0;5.2378,5.3327,0;4.5332,5.3928,0;.2268,7.2333,0;1.2112,7.4091,0;.6311,7.8134,0;-1.1619,6.4773,0;-.9861,5.4929,0;-1.5662,5.8972,0;.5785,5.2645,0;-.406,5.0886,0;.1742,4.6843,0;3.7085,4.0437,0;.9827,5.8446,0;-.1775,6.6532,0;

Duplicates ChEBI20654;ChEBI20672

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020500-0000020749/ChEBI20654.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020500-0000020749/ChEBI20654.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020500-0000020749/ChEBI20654.sdf

Formula	C₃₀H₅₂
MW	412.74
InChIKey	HMDSENZCYXUARJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	86
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	11
ONatoms	0
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	0
Lipinski_Violations	1
XLogP3	0
XLogP	12.2
logP	8.9898
PSA	0
MR	134.974
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-79.05485
PM7_Total_Energy_ev	-4388.74158
PM7_Electronic_Energy_ev	-48826.14524
PM7_Dipole_Debye	0.09193
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.874
PM7_LUMO_Energy_ev	2.688
PM7_COSMO_Area_square_ang	447.67
PM7_COSMO_Volue_cubic_ang	594.59
PM7_Electron_Affinity_ev	-2.688
PM7_Ionization_Energy_ev	9.874
PM7_Energy_Gap_ev	12.562
PM7_Global_Hardness_ev	6.281
PM7_Global_Softness_ev	0.15921031682853048
PM7_Chemical_Potential_ev	-3.593
PM7_Electronigativity_ev	3.593
PM7_Back_Donation_Energy_ev	-1.57025
PM7_Electrophilicity_ev	1.027674653717561
OPENEYE_Name	(5~{R},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-17-[(1~{S})-1-[(1~{R},2~{R})-2-[(1~{R})-1,2-dimethylpropyl]-2-methyl-cyclopropyl]ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthrene
SMILES	C1CCC2(C(C1)CCC3C2CCC4(C3CCC4C(C5CC5(C)C(C)C(C)C)C)C)C
Canonical_SMILES	C[C@H]([C@H]1C[C@]1(C)[C@@H](C(C)C)C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CCCC2
InChI	1/C30H52/c1-19(2)21(4)30(7)18-27(30)20(3)24-13-14-25-23-12-11-22-10-8-9-16-28(22,5)26(23)15-17-29(24,25)6/h19-27H,8-18H2,1-7H3
InChI_3D	1S/C30H52/c1-19(2)21(4)30(7)18-27(30)20(3)24-13-14-25-23-12-11-22-10-8-9-16-28(22,5)26(23)15-17-29(24,25)6/h19-27H,8-18H2,1-7H3/t20-,21+,22+,23-,24+,25-,26-,27+,28-,29+,30+/m0/s1
AuxInfo	1/0/N:26,27,24,25,21,22,23,1,2,3,4,5,8,6,7,9,10,11,30,28,29,12,13,16,14,15,17,18,19,20/E:(1,2)/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s4;;;s6;s2;s7;;s3s4;s5;s6s13;s7s13;s8;s11;s9s12s15;s10s14s16;s11s17;s18;s19;s20;;;;;s16s17s24;s20s25;s26s27s29;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s29;s30;/rC:;0,1.0056,0;.8679,-.4977,0;2.6037,-.4989,0;3.4748,.0023,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;.8679,1.5135,0;3.4743,3.0237,0;3.6044,6.4713,0;1.7371,0,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;5.2187,3.0279,0;2.963,5.7041,0;1.7358,1.0056,0;4.349,2.5184,0;2.6176,6.6445,0;2.6037,.5088,0;5.2163,2.0206,0;2.6161,7.6445,0;4.8555,5.0105,0;.719,7.3212,0;-1.074,5.9851,0;.0862,5.1765,0;4.0908,4.366,0;.8948,6.3368,0;-.0896,6.161,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9178,0;-.1728,1.4748,0;1.1888,-.8812,0;.5468,-.881,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;6.5915,1.5055,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;6.2659,2.9853,0;6.585,2.428,0;.5458,1.8959,0;1.19,1.8959,0;3.1535,3.4072,0;3.796,3.4064,0;4.0377,6.2219,0;3.7748,6.9413,0;1.3044,.2505,0;3.4764,1.5071,0;4.4764,1.0252,0;2.1669,1.76,0;5.5408,3.4103,0;2.5306,5.4529,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;3.1161,7.6453,0;2.1161,7.6438,0;2.6153,8.1445,0;5.1777,4.6282,0;5.2378,5.3327,0;4.5332,5.3928,0;.2268,7.2333,0;1.2112,7.4091,0;.6311,7.8134,0;-1.1619,6.4773,0;-.9861,5.4929,0;-1.5662,5.8972,0;.5785,5.2645,0;-.406,5.0886,0;.1742,4.6843,0;3.7085,4.0437,0;.9827,5.8446,0;-.1775,6.6532,0;
Duplicates	ChEBI20654;ChEBI20672
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020500-0000020749/ChEBI20654.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020500-0000020749/ChEBI20654.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020500-0000020749/ChEBI20654.sdf