CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15938_s0 (5281)

Formula C₂₁H₃₆O

MW 304.51

InChIKey DBMUNIJZUYVPCQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 3

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 6.18

logP 5.4178

PSA 20.23

MR 95.2468

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.2261

PM7_Total_Energy_ev -3362.08756

PM7_Electronic_Energy_ev -31645.87391

PM7_Dipole_Debye 1.89341

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.894

PM7_LUMO_Energy_ev 2.947

PM7_COSMO_Area_square_ang 328.57

PM7_COSMO_Volue_cubic_ang 416.81

PM7_Electron_Affinity_ev -2.947

PM7_Ionization_Energy_ev 9.894

PM7_Energy_Gap_ev 12.841

PM7_Global_Hardness_ev 6.4205

PM7_Global_Softness_ev 0.1557511097266568

PM7_Chemical_Potential_ev -3.4735

PM7_Electronigativity_ev 3.4735

PM7_Back_Donation_Energy_ev -1.605125

PM7_Electrophilicity_ev 0.9395843197570283

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

SMILES C1CCC2(C(C1)CCC3C2CCC4(C3CCC4CCO)C)C

Canonical_SMILES OCC[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/C21H36O/c1-20-12-4-3-5-15(20)6-8-17-18-9-7-16(11-14-22)21(18,2)13-10-19(17)20/h15-19,22H,3-14H2,1-2H3

InChI_3D 1S/C21H36O/c1-20-12-4-3-5-15(20)6-8-17-18-9-7-16(11-14-22)21(18,2)13-10-19(17)20/h15-19,22H,3-14H2,1-2H3/t15-,16-,17-,18+,19+,20-,21+/m1/s1

AuxInfo 1/0/N:18,19,1,2,3,4,8,5,6,7,20,9,10,21,11,15,12,13,14,16,17,22/rA:58cCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s4;;;s6;s2;s7;s3s4;s5;s6s12;s7s12;s8;s9s11s14;s10s13s15;s16;s17;s15;s20;s21;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;/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;1.7371,0,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;5.2187,3.0279,0;1.7358,1.0056,0;4.349,2.5184,0;2.6037,.5088,0;5.2163,2.0206,0;6.3461,4.3663,0;6.9904,5.1312,0;7.6346,5.896,0;-.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;1.3044,.2505,0;3.4764,1.5071,0;4.4764,1.0252,0;2.1669,1.76,0;4.8965,3.4102,0;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;5.9637,4.6885,0;6.7285,4.0442,0;6.608,5.4533,0;7.3728,4.809,0;7.4645,6.3662,0;

Duplicates ChEBI15938_s0;ChEBI138142_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15938_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15938_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15938_s0.sdf

Formula	C₂₁H₃₆O
MW	304.51
InChIKey	DBMUNIJZUYVPCQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	3
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	6.18
logP	5.4178
PSA	20.23
MR	95.2468
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.2261
PM7_Total_Energy_ev	-3362.08756
PM7_Electronic_Energy_ev	-31645.87391
PM7_Dipole_Debye	1.89341
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.894
PM7_LUMO_Energy_ev	2.947
PM7_COSMO_Area_square_ang	328.57
PM7_COSMO_Volue_cubic_ang	416.81
PM7_Electron_Affinity_ev	-2.947
PM7_Ionization_Energy_ev	9.894
PM7_Energy_Gap_ev	12.841
PM7_Global_Hardness_ev	6.4205
PM7_Global_Softness_ev	0.1557511097266568
PM7_Chemical_Potential_ev	-3.4735
PM7_Electronigativity_ev	3.4735
PM7_Back_Donation_Energy_ev	-1.605125
PM7_Electrophilicity_ev	0.9395843197570283
OPENEYE_Name	2-[(5~{R},8~{R},9~{S},10~{R},13~{S},14~{S},17~{R})-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]ethanol
SMILES	C1CCC2(C(C1)CCC3C2CCC4(C3CCC4CCO)C)C
Canonical_SMILES	OCC[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/C21H36O/c1-20-12-4-3-5-15(20)6-8-17-18-9-7-16(11-14-22)21(18,2)13-10-19(17)20/h15-19,22H,3-14H2,1-2H3
InChI_3D	1S/C21H36O/c1-20-12-4-3-5-15(20)6-8-17-18-9-7-16(11-14-22)21(18,2)13-10-19(17)20/h15-19,22H,3-14H2,1-2H3/t15-,16-,17-,18+,19+,20-,21+/m1/s1
AuxInfo	1/0/N:18,19,1,2,3,4,8,5,6,7,20,9,10,21,11,15,12,13,14,16,17,22/rA:58cCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s4;;;s6;s2;s7;s3s4;s5;s6s12;s7s12;s8;s9s11s14;s10s13s15;s16;s17;s15;s20;s21;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;/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;1.7371,0,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;5.2187,3.0279,0;1.7358,1.0056,0;4.349,2.5184,0;2.6037,.5088,0;5.2163,2.0206,0;6.3461,4.3663,0;6.9904,5.1312,0;7.6346,5.896,0;-.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;1.3044,.2505,0;3.4764,1.5071,0;4.4764,1.0252,0;2.1669,1.76,0;4.8965,3.4102,0;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;5.9637,4.6885,0;6.7285,4.0442,0;6.608,5.4533,0;7.3728,4.809,0;7.4645,6.3662,0;
Duplicates	ChEBI15938_s0;ChEBI138142_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15938_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15938_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15938_s0.sdf