CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186622_s0 (101134)

Formula C₂₈H₄₈O₂

MW 416.69

InChIKey NTJZUWWTNLXHQE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 82

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 12

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 7.42

logP 6.7018

PSA 32.76

MR 127.867

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -140.02692

PM7_Total_Energy_ev -4678.94306

PM7_Electronic_Energy_ev -49272.60108

PM7_Dipole_Debye 2.76097

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.93

PM7_LUMO_Energy_ev 2.424

PM7_COSMO_Area_square_ang 439.79

PM7_COSMO_Volue_cubic_ang 573.26

PM7_Electron_Affinity_ev -2.424

PM7_Ionization_Energy_ev 9.93

PM7_Energy_Gap_ev 12.354

PM7_Global_Hardness_ev 6.177

PM7_Global_Softness_ev 0.16189088554314393

PM7_Chemical_Potential_ev -3.753

PM7_Electronigativity_ev 3.753

PM7_Back_Donation_Energy_ev -1.54425

PM7_Electrophilicity_ev 1.140117289946576

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

SMILES C1CC2C3CCC(C3(CCC2C4(C1CC(CC4)O)C)C)C(C5C(O5)C(C)C(C)C)C

Canonical_SMILES O[C@H]1CC[C@@]2([C@@H](C1)CC[C@H]1[C@H]2CC[C@@]2([C@@H]1CC[C@@H]2[C@@H]([C@@H]1O[C@H]1[C@H](C(C)C)C)C)C)C

InChI 1/C28H48O2/c1-16(2)17(3)25-26(30-25)18(4)22-9-10-23-21-8-7-19-15-20(29)11-13-27(19,5)24(21)12-14-28(22,23)6/h16-26,29H,7-15H2,1-6H3

InChI_3D 1S/C28H48O2/c1-16(2)17(3)25-26(30-25)18(4)22-9-10-23-21-8-7-19-15-20(29)11-13-27(19,5)24(21)12-14-28(22,23)6/h16-26,29H,7-15H2,1-6H3/t17-,18-,19+,20-,21+,22+,23+,24+,25-,26-,27+,28-/m0/s1

AuxInfo 1/0/N:24,25,23,22,20,21,1,2,5,3,6,4,8,7,9,28,27,26,10,15,11,14,12,13,17,16,18,19,30,29/E:(1,2)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;;s4;s6;;s1s9;s2;s3s11;s4s11;s5;s6s9;;s16;s8s10s13;s7s12s14;s18;s19;;;;;s14s16s22;s17s23;s24s25s27;s16s17;s15;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s27;s28;s30;/rC:-4.0132,4.3952,0;-3.0227,4.225,0;-.048,3.7156,0;-2.9791,1.5593,0;.3015,2.7679,0;-5.9386,2.0852,0;-1.9815,1.3887,0;-4.9488,1.9077,0;-5.6422,3.7956,0;-4.6547,3.6281,0;-2.6753,3.2822,0;-1.6841,3.1123,0;-3.3221,2.5064,0;-.3426,1.9862,0;-6.2853,3.0291,0;;1,0,0;-4.3092,2.6837,0;-1.3346,2.1646,0;-3.6658,3.4492,0;-.6922,2.931,0;-1.2813,-.5986,0;1.5986,1.2813,0;3.2212,-.2573,0;2.6226,-1.5385,0;-.9399,.3413,0;1.9399,.3413,0;2.2813,-.5986,0;.5,.8682,0;-7.4115,4.3686,0;-3.8439,4.8656,0;-4.4469,4.644,0;-2.5307,4.3139,0;-3.0249,4.725,0;.4211,3.8887,0;-.221,4.1848,0;-3.4714,1.4722,0;-2.9776,1.0593,0;.6257,2.3873,0;.733,3.0204,0;-6.4309,1.9979,0;-5.939,1.5852,0;-2.1504,.9181,0;-1.5475,1.1404,0;-5.1193,1.4377,0;-4.5145,1.6598,0;-5.4732,4.2661,0;-6.0757,4.0446,0;-4.9745,3.2437,0;-2.5024,2.8131,0;-1.7299,3.6102,0;-3.6444,2.1242,0;.0916,1.7383,0;-6.7178,2.7783,0;-.0866,-.4924,0;1.0866,-.4924,0;-3.283,3.1276,0;-4.0486,3.7709,0;-3.3441,3.832,0;-1.0753,3.2522,0;-.309,2.6097,0;-.3709,3.3141,0;-1.7513,-.4279,0;-.8113,-.7693,0;-1.452,-1.0686,0;1.1286,1.1106,0;2.0686,1.452,0;1.4279,1.7513,0;3.0505,.2127,0;3.3919,-.7272,0;3.6912,-.0866,0;3.0926,-1.3679,0;2.1527,-1.7092,0;2.7933,-2.0085,0;-1.4099,.512,0;2.4099,.512,0;1.8113,-.7693,0;-7.9038,4.2813,0;

Duplicates ChEBI186622_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186622_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186622_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186622_s0.sdf

Formula	C₂₈H₄₈O₂
MW	416.69
InChIKey	NTJZUWWTNLXHQE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	82
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	12
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	7.42
logP	6.7018
PSA	32.76
MR	127.867
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-140.02692
PM7_Total_Energy_ev	-4678.94306
PM7_Electronic_Energy_ev	-49272.60108
PM7_Dipole_Debye	2.76097
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.93
PM7_LUMO_Energy_ev	2.424
PM7_COSMO_Area_square_ang	439.79
PM7_COSMO_Volue_cubic_ang	573.26
PM7_Electron_Affinity_ev	-2.424
PM7_Ionization_Energy_ev	9.93
PM7_Energy_Gap_ev	12.354
PM7_Global_Hardness_ev	6.177
PM7_Global_Softness_ev	0.16189088554314393
PM7_Chemical_Potential_ev	-3.753
PM7_Electronigativity_ev	3.753
PM7_Back_Donation_Energy_ev	-1.54425
PM7_Electrophilicity_ev	1.140117289946576
OPENEYE_Name	(3~{S},5~{R},8~{S},9~{R},10~{R},13~{R},14~{R},17~{R})-17-[(1~{S})-1-[(2~{S},3~{S})-3-[(1~{S})-1,2-dimethylpropyl]oxiran-2-yl]ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-3-ol
SMILES	C1CC2C3CCC(C3(CCC2C4(C1CC(CC4)O)C)C)C(C5C(O5)C(C)C(C)C)C
Canonical_SMILES	O[C@H]1CC[C@@]2([C@@H](C1)CC[C@H]1[C@H]2CC[C@@]2([C@@H]1CC[C@@H]2[C@@H]([C@@H]1O[C@H]1[C@H](C(C)C)C)C)C)C
InChI	1/C28H48O2/c1-16(2)17(3)25-26(30-25)18(4)22-9-10-23-21-8-7-19-15-20(29)11-13-27(19,5)24(21)12-14-28(22,23)6/h16-26,29H,7-15H2,1-6H3
InChI_3D	1S/C28H48O2/c1-16(2)17(3)25-26(30-25)18(4)22-9-10-23-21-8-7-19-15-20(29)11-13-27(19,5)24(21)12-14-28(22,23)6/h16-26,29H,7-15H2,1-6H3/t17-,18-,19+,20-,21+,22+,23+,24+,25-,26-,27+,28-/m0/s1
AuxInfo	1/0/N:24,25,23,22,20,21,1,2,5,3,6,4,8,7,9,28,27,26,10,15,11,14,12,13,17,16,18,19,30,29/E:(1,2)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;;s4;s6;;s1s9;s2;s3s11;s4s11;s5;s6s9;;s16;s8s10s13;s7s12s14;s18;s19;;;;;s14s16s22;s17s23;s24s25s27;s16s17;s15;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s27;s28;s30;/rC:-4.0132,4.3952,0;-3.0227,4.225,0;-.048,3.7156,0;-2.9791,1.5593,0;.3015,2.7679,0;-5.9386,2.0852,0;-1.9815,1.3887,0;-4.9488,1.9077,0;-5.6422,3.7956,0;-4.6547,3.6281,0;-2.6753,3.2822,0;-1.6841,3.1123,0;-3.3221,2.5064,0;-.3426,1.9862,0;-6.2853,3.0291,0;;1,0,0;-4.3092,2.6837,0;-1.3346,2.1646,0;-3.6658,3.4492,0;-.6922,2.931,0;-1.2813,-.5986,0;1.5986,1.2813,0;3.2212,-.2573,0;2.6226,-1.5385,0;-.9399,.3413,0;1.9399,.3413,0;2.2813,-.5986,0;.5,.8682,0;-7.4115,4.3686,0;-3.8439,4.8656,0;-4.4469,4.644,0;-2.5307,4.3139,0;-3.0249,4.725,0;.4211,3.8887,0;-.221,4.1848,0;-3.4714,1.4722,0;-2.9776,1.0593,0;.6257,2.3873,0;.733,3.0204,0;-6.4309,1.9979,0;-5.939,1.5852,0;-2.1504,.9181,0;-1.5475,1.1404,0;-5.1193,1.4377,0;-4.5145,1.6598,0;-5.4732,4.2661,0;-6.0757,4.0446,0;-4.9745,3.2437,0;-2.5024,2.8131,0;-1.7299,3.6102,0;-3.6444,2.1242,0;.0916,1.7383,0;-6.7178,2.7783,0;-.0866,-.4924,0;1.0866,-.4924,0;-3.283,3.1276,0;-4.0486,3.7709,0;-3.3441,3.832,0;-1.0753,3.2522,0;-.309,2.6097,0;-.3709,3.3141,0;-1.7513,-.4279,0;-.8113,-.7693,0;-1.452,-1.0686,0;1.1286,1.1106,0;2.0686,1.452,0;1.4279,1.7513,0;3.0505,.2127,0;3.3919,-.7272,0;3.6912,-.0866,0;3.0926,-1.3679,0;2.1527,-1.7092,0;2.7933,-2.0085,0;-1.4099,.512,0;2.4099,.512,0;1.8113,-.7693,0;-7.9038,4.2813,0;
Duplicates	ChEBI186622_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186622_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186622_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186622_s0.sdf