CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI30109 (8842)

Formula C₂₉H₄₆O

MW 410.68

InChIKey HLAWVOWADPNAGN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 79

Rotat_Bonds 6

Unbranched_Chain 2

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 6.35

logP 7.865

PSA 20.23

MR 132.281

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -85.63047

PM7_Total_Energy_ev -4479.53916

PM7_Electronic_Energy_ev -45802.077

PM7_Dipole_Debye 1.42481

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.452

PM7_LUMO_Energy_ev 0.523

PM7_COSMO_Area_square_ang 459.34

PM7_COSMO_Volue_cubic_ang 579.17

PM7_Electron_Affinity_ev -0.523

PM7_Ionization_Energy_ev 8.452

PM7_Energy_Gap_ev 8.975

PM7_Global_Hardness_ev 4.4875

PM7_Global_Softness_ev 0.22284122562674094

PM7_Chemical_Potential_ev -3.9645

PM7_Electronigativity_ev 3.9645

PM7_Back_Donation_Energy_ev -1.121875

PM7_Electrophilicity_ev 1.7512267688022285

OPENEYE_Name (3~{S},4~{S},5~{S},10~{S},13~{R},17~{R})-17-[(1~{R})-1,5-dimethyl-4-methylene-hexyl]-4,10,13-trimethyl-2,3,4,5,6,7,11,12,16,17-decahydro-1~{H}-cyclopenta[a]phenanthren-3-ol

SMILES C1=C2C3=C(CCC2(C(C1)C(C)CCC(=C)C(C)C)C)C4(CCC(C(C4CC3)C)O)C

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

InChI 1/C29H46O/c1-18(2)19(3)8-9-20(4)23-12-13-25-22-10-11-24-21(5)27(30)15-17-29(24,7)26(22)14-16-28(23,25)6/h13,18,20-21,23-24,27,30H,3,8-12,14-17H2,1-2,4-7H3

InChI_3D 1S/C29H46O/c1-18(2)19(3)8-9-20(4)23-12-13-25-22-10-11-24-21(5)27(30)15-17-29(24,7)26(22)14-16-28(23,25)6/h13,18,20-21,23-24,27,30H,3,8-12,14-17H2,1-2,4-7H3/t20-,21+,23-,24+,27+,28-,29+/m1/s1

AuxInfo 1/0/N:23,24,5,25,20,21,22,26,27,8,10,7,1,9,12,11,13,28,6,29,16,3,15,14,2,4,17,18,19,30/E:(1,2)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;d3;;d5;s1;s3;s4;s8;s9;;s12;s10;s7;s14;s12s16;s2s11s15;s4s13s14;s16;s18;s19;;;;s6;s26;s6s23s24;s15s25s27;s17;s1;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s29;s30;/rC:6.0915,1.5061,0;4.3477,1.5084,0;3.4759,1.0071,0;2.6012,1.5123,0;1.173,6.484,0;2.1574,6.6598,0;6.0928,2.5162,0;3.4748,.0023,0;2.5967,2.5196,0;2.6037,-.4989,0;3.4743,3.0237,0;0,1.0056,0;.8679,1.5135,0;1.7371,0,0;5.2187,3.0279,0;.8679,-.4977,0;;4.349,2.5184,0;1.7358,1.0056,0;1.5096,-1.2646,0;5.2163,2.0206,0;2.6037,.5088,0;3.4378,7.2603,0;1.5569,7.9402,0;4.8555,5.0105,0;2.8019,5.8952,0;3.4464,5.1306,0;2.4973,7.6003,0;4.0909,4.366,0;-.5953,-1.6456,0;6.4446,1.1521,0;.8507,6.8663,0;1.003,6.0138,0;6.2659,2.9853,0;6.585,2.428,0;3.9673,.0885,0;3.6452,-.4678,0;2.1045,2.4317,0;2.4257,2.9894,0;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;1.3044,.2505,0;5.5408,3.4103,0;.5468,-.881,0;-.4925,.0863,0;1.8931,-.9438,0;1.1261,-1.5855,0;1.8305,-1.6481,0;5.4652,2.4542,0;5.6499,1.7717,0;4.9674,1.5869,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;3.2678,6.7901,0;3.6077,7.7306,0;3.908,7.0904,0;1.7268,8.4104,0;1.3869,7.47,0;1.0866,8.1102,0;4.5332,5.3928,0;5.1777,4.6282,0;5.2378,5.3327,0;2.4196,5.573,0;3.1842,6.2175,0;3.8287,5.4528,0;3.0641,4.8083,0;2.6673,8.0705,0;3.7085,4.0437,0;-1.0876,-1.7334,0;

Duplicates ChEBI30109

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030000-0000030249/ChEBI30109.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030000-0000030249/ChEBI30109.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030000-0000030249/ChEBI30109.sdf

Formula	C₂₉H₄₆O
MW	410.68
InChIKey	HLAWVOWADPNAGN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	79
Rotat_Bonds	6
Unbranched_Chain	2
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	6.35
logP	7.865
PSA	20.23
MR	132.281
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-85.63047
PM7_Total_Energy_ev	-4479.53916
PM7_Electronic_Energy_ev	-45802.077
PM7_Dipole_Debye	1.42481
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.452
PM7_LUMO_Energy_ev	0.523
PM7_COSMO_Area_square_ang	459.34
PM7_COSMO_Volue_cubic_ang	579.17
PM7_Electron_Affinity_ev	-0.523
PM7_Ionization_Energy_ev	8.452
PM7_Energy_Gap_ev	8.975
PM7_Global_Hardness_ev	4.4875
PM7_Global_Softness_ev	0.22284122562674094
PM7_Chemical_Potential_ev	-3.9645
PM7_Electronigativity_ev	3.9645
PM7_Back_Donation_Energy_ev	-1.121875
PM7_Electrophilicity_ev	1.7512267688022285
OPENEYE_Name	(3~{S},4~{S},5~{S},10~{S},13~{R},17~{R})-17-[(1~{R})-1,5-dimethyl-4-methylene-hexyl]-4,10,13-trimethyl-2,3,4,5,6,7,11,12,16,17-decahydro-1~{H}-cyclopenta[a]phenanthren-3-ol
SMILES	C1=C2C3=C(CCC2(C(C1)C(C)CCC(=C)C(C)C)C)C4(CCC(C(C4CC3)C)O)C
Canonical_SMILES	C=C(C(C)C)CC[C@H]([C@H]1CC=C2[C@]1(C)CCC1=C2CC[C@@H]2[C@]1(C)CC[C@@H]([C@H]2C)O)C
InChI	1/C29H46O/c1-18(2)19(3)8-9-20(4)23-12-13-25-22-10-11-24-21(5)27(30)15-17-29(24,7)26(22)14-16-28(23,25)6/h13,18,20-21,23-24,27,30H,3,8-12,14-17H2,1-2,4-7H3
InChI_3D	1S/C29H46O/c1-18(2)19(3)8-9-20(4)23-12-13-25-22-10-11-24-21(5)27(30)15-17-29(24,7)26(22)14-16-28(23,25)6/h13,18,20-21,23-24,27,30H,3,8-12,14-17H2,1-2,4-7H3/t20-,21+,23-,24+,27+,28-,29+/m1/s1
AuxInfo	1/0/N:23,24,5,25,20,21,22,26,27,8,10,7,1,9,12,11,13,28,6,29,16,3,15,14,2,4,17,18,19,30/E:(1,2)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;d3;;d5;s1;s3;s4;s8;s9;;s12;s10;s7;s14;s12s16;s2s11s15;s4s13s14;s16;s18;s19;;;;s6;s26;s6s23s24;s15s25s27;s17;s1;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s29;s30;/rC:6.0915,1.5061,0;4.3477,1.5084,0;3.4759,1.0071,0;2.6012,1.5123,0;1.173,6.484,0;2.1574,6.6598,0;6.0928,2.5162,0;3.4748,.0023,0;2.5967,2.5196,0;2.6037,-.4989,0;3.4743,3.0237,0;0,1.0056,0;.8679,1.5135,0;1.7371,0,0;5.2187,3.0279,0;.8679,-.4977,0;;4.349,2.5184,0;1.7358,1.0056,0;1.5096,-1.2646,0;5.2163,2.0206,0;2.6037,.5088,0;3.4378,7.2603,0;1.5569,7.9402,0;4.8555,5.0105,0;2.8019,5.8952,0;3.4464,5.1306,0;2.4973,7.6003,0;4.0909,4.366,0;-.5953,-1.6456,0;6.4446,1.1521,0;.8507,6.8663,0;1.003,6.0138,0;6.2659,2.9853,0;6.585,2.428,0;3.9673,.0885,0;3.6452,-.4678,0;2.1045,2.4317,0;2.4257,2.9894,0;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;1.3044,.2505,0;5.5408,3.4103,0;.5468,-.881,0;-.4925,.0863,0;1.8931,-.9438,0;1.1261,-1.5855,0;1.8305,-1.6481,0;5.4652,2.4542,0;5.6499,1.7717,0;4.9674,1.5869,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;3.2678,6.7901,0;3.6077,7.7306,0;3.908,7.0904,0;1.7268,8.4104,0;1.3869,7.47,0;1.0866,8.1102,0;4.5332,5.3928,0;5.1777,4.6282,0;5.2378,5.3327,0;2.4196,5.573,0;3.1842,6.2175,0;3.8287,5.4528,0;3.0641,4.8083,0;2.6673,8.0705,0;3.7085,4.0437,0;-1.0876,-1.7334,0;
Duplicates	ChEBI30109
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030000-0000030249/ChEBI30109.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030000-0000030249/ChEBI30109.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030000-0000030249/ChEBI30109.sdf