CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189990 (104099)

Formula C₂₇H₄₄O₂

MW 400.64

InChIKey WGJXMUYDCGMVJH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 76

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 7

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.26

logP 6.4253

PSA 40.46

MR 124.303

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -139.17569

PM7_Total_Energy_ev -4502.56357

PM7_Electronic_Energy_ev -44420.69226

PM7_Dipole_Debye 1.90816

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.8

PM7_LUMO_Energy_ev 1.223

PM7_COSMO_Area_square_ang 443.41

PM7_COSMO_Volue_cubic_ang 550.53

PM7_Electron_Affinity_ev -1.223

PM7_Ionization_Energy_ev 8.8

PM7_Energy_Gap_ev 10.023

PM7_Global_Hardness_ev 5.0115

PM7_Global_Softness_ev 0.199541055572184

PM7_Chemical_Potential_ev -3.7885

PM7_Electronigativity_ev 3.7885

PM7_Back_Donation_Energy_ev -1.252875

PM7_Electrophilicity_ev 1.4319796717549635

OPENEYE_Name (3~{S},10~{S},13~{R},14~{S},17~{R})-17-[(1~{R},5~{R})-6-hydroxy-1,5-dimethyl-hexyl]-10,13-dimethyl-2,3,4,7,11,12,14,15,16,17-decahydro-1~{H}-cyclopenta[a]phenanthren-3-ol

SMILES C1=C2CC(CCC2(C3=C(C1)C4CCC(C4(CC3)C)C(C)CCCC(C)CO)C)O

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

InChI 1/C27H44O2/c1-18(17-28)6-5-7-19(2)23-10-11-24-22-9-8-20-16-21(29)12-14-26(20,3)25(22)13-15-27(23,24)4/h8,18-19,21,23-24,28-29H,5-7,9-17H2,1-4H3

InChI_3D 1S/C27H44O2/c1-18(17-28)6-5-7-19(2)23-10-11-24-22-9-8-20-16-21(29)12-14-26(20,3)25(22)13-15-27(23,24)4/h8,18-19,21,23-24,28-29H,5-7,9-17H2,1-4H3/t18-,19-,21+,23-,24-,26+,27-/m1/s1

AuxInfo 1/0/N:21,20,18,19,22,24,23,1,5,10,9,11,7,12,8,6,25,27,26,2,15,3,14,13,4,16,17,29,28/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1s3;s2;s4;s7;;s9;;s11;s3s9;s10;s6s11;s2s4s12;s8s13s14;s16;s17;;;;s22;s22;;s14s20s23;s21s24s25;s15;s25;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;/rC:2.6037,-.4989,0;1.7371,0,0;3.4759,1.0071,0;2.6012,1.5123,0;3.4748,.0023,0;.8679,-.4977,0;2.5967,2.5196,0;3.4743,3.0237,0;6.0915,1.5061,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;4.3477,1.5084,0;5.2187,3.0279,0;;1.7358,1.0056,0;4.349,2.5184,0;2.6037,.5088,0;5.2163,2.0206,0;3.4464,5.1306,0;7.7938,6.1793,0;5.6201,5.655,0;4.8555,5.0105,0;6.3847,6.2994,0;7.9139,7.5884,0;4.0908,4.366,0;7.1493,6.9439,0;-.5953,-1.6456,0;8.6785,8.2329,0;2.6036,-.9989,0;3.9673,.0885,0;3.6452,-.4678,0;1.1888,-.8812,0;.5468,-.881,0;2.1045,2.4317,0;2.4257,2.9894,0;3.1535,3.4072,0;3.796,3.4064,0;6.5915,1.5055,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;3.9151,1.7591,0;5.5408,3.4103,0;-.4925,.0863,0;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;3.0641,4.8083,0;3.8287,5.4528,0;3.1241,5.5129,0;8.1761,6.5016,0;7.4115,5.8571,0;8.116,5.797,0;5.2978,6.0373,0;5.9423,5.2726,0;5.1777,4.6282,0;4.5332,5.3928,0;6.0624,6.6817,0;6.7069,5.9171,0;7.5917,7.9707,0;8.2362,7.2061,0;3.7085,4.0437,0;6.8271,7.3262,0;-1.0876,-1.7334,0;8.5906,8.7251,0;

Duplicates ChEBI189990

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189990.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189990.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189990.sdf

Formula	C₂₇H₄₄O₂
MW	400.64
InChIKey	WGJXMUYDCGMVJH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	76
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	7
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.26
logP	6.4253
PSA	40.46
MR	124.303
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-139.17569
PM7_Total_Energy_ev	-4502.56357
PM7_Electronic_Energy_ev	-44420.69226
PM7_Dipole_Debye	1.90816
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.8
PM7_LUMO_Energy_ev	1.223
PM7_COSMO_Area_square_ang	443.41
PM7_COSMO_Volue_cubic_ang	550.53
PM7_Electron_Affinity_ev	-1.223
PM7_Ionization_Energy_ev	8.8
PM7_Energy_Gap_ev	10.023
PM7_Global_Hardness_ev	5.0115
PM7_Global_Softness_ev	0.199541055572184
PM7_Chemical_Potential_ev	-3.7885
PM7_Electronigativity_ev	3.7885
PM7_Back_Donation_Energy_ev	-1.252875
PM7_Electrophilicity_ev	1.4319796717549635
OPENEYE_Name	(3~{S},10~{S},13~{R},14~{S},17~{R})-17-[(1~{R},5~{R})-6-hydroxy-1,5-dimethyl-hexyl]-10,13-dimethyl-2,3,4,7,11,12,14,15,16,17-decahydro-1~{H}-cyclopenta[a]phenanthren-3-ol
SMILES	C1=C2CC(CCC2(C3=C(C1)C4CCC(C4(CC3)C)C(C)CCCC(C)CO)C)O
Canonical_SMILES	OC[C@@H](CCC[C@H]([C@H]1CC[C@H]2[C@]1(C)CCC1=C2CC=C2[C@]1(C)CC[C@@H](C2)O)C)C
InChI	1/C27H44O2/c1-18(17-28)6-5-7-19(2)23-10-11-24-22-9-8-20-16-21(29)12-14-26(20,3)25(22)13-15-27(23,24)4/h8,18-19,21,23-24,28-29H,5-7,9-17H2,1-4H3
InChI_3D	1S/C27H44O2/c1-18(17-28)6-5-7-19(2)23-10-11-24-22-9-8-20-16-21(29)12-14-26(20,3)25(22)13-15-27(23,24)4/h8,18-19,21,23-24,28-29H,5-7,9-17H2,1-4H3/t18-,19-,21+,23-,24-,26+,27-/m1/s1
AuxInfo	1/0/N:21,20,18,19,22,24,23,1,5,10,9,11,7,12,8,6,25,27,26,2,15,3,14,13,4,16,17,29,28/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1s3;s2;s4;s7;;s9;;s11;s3s9;s10;s6s11;s2s4s12;s8s13s14;s16;s17;;;;s22;s22;;s14s20s23;s21s24s25;s15;s25;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;/rC:2.6037,-.4989,0;1.7371,0,0;3.4759,1.0071,0;2.6012,1.5123,0;3.4748,.0023,0;.8679,-.4977,0;2.5967,2.5196,0;3.4743,3.0237,0;6.0915,1.5061,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;4.3477,1.5084,0;5.2187,3.0279,0;;1.7358,1.0056,0;4.349,2.5184,0;2.6037,.5088,0;5.2163,2.0206,0;3.4464,5.1306,0;7.7938,6.1793,0;5.6201,5.655,0;4.8555,5.0105,0;6.3847,6.2994,0;7.9139,7.5884,0;4.0908,4.366,0;7.1493,6.9439,0;-.5953,-1.6456,0;8.6785,8.2329,0;2.6036,-.9989,0;3.9673,.0885,0;3.6452,-.4678,0;1.1888,-.8812,0;.5468,-.881,0;2.1045,2.4317,0;2.4257,2.9894,0;3.1535,3.4072,0;3.796,3.4064,0;6.5915,1.5055,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;3.9151,1.7591,0;5.5408,3.4103,0;-.4925,.0863,0;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;3.0641,4.8083,0;3.8287,5.4528,0;3.1241,5.5129,0;8.1761,6.5016,0;7.4115,5.8571,0;8.116,5.797,0;5.2978,6.0373,0;5.9423,5.2726,0;5.1777,4.6282,0;4.5332,5.3928,0;6.0624,6.6817,0;6.7069,5.9171,0;7.5917,7.9707,0;8.2362,7.2061,0;3.7085,4.0437,0;6.8271,7.3262,0;-1.0876,-1.7334,0;8.5906,8.7251,0;
Duplicates	ChEBI189990
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189990.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189990.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189990.sdf