CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI41633 (13048)

Formula C₂₇H₄₄O₂

MW 400.64

InChIKey OSENKJZWYQXHBN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 77

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 9

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 6

logP 6.52

PSA 32.76

MR 122.624

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -121.71174

PM7_Total_Energy_ev -4501.81532

PM7_Electronic_Energy_ev -44614.47311

PM7_Dipole_Debye 2.29542

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.286

PM7_LUMO_Energy_ev 1.223

PM7_COSMO_Area_square_ang 432.03

PM7_COSMO_Volue_cubic_ang 548.11

PM7_Electron_Affinity_ev -1.223

PM7_Ionization_Energy_ev 9.286

PM7_Energy_Gap_ev 10.509

PM7_Global_Hardness_ev 5.2545

PM7_Global_Softness_ev 0.1903130649919117

PM7_Chemical_Potential_ev -4.0315

PM7_Electronigativity_ev 4.0315

PM7_Back_Donation_Energy_ev -1.313625

PM7_Electrophilicity_ev 1.5465783851936434

OPENEYE_Name (3~{S},8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-17-[(1~{R})-3-[(2~{S})-3,3-dimethyloxiran-2-yl]-1-methyl-propyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-ol

SMILES C1=C2CC(CCC2(C3CCC4(C(C3C1)CCC4C(C)CCC5C(O5)(C)C)C)C)O

Canonical_SMILES O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CC[C@@H]2OC2(C)C)C)C)C1)C

InChI 1/C27H44O2/c1-17(6-11-24-25(2,3)29-24)21-9-10-22-20-8-7-18-16-19(28)12-14-26(18,4)23(20)13-15-27(21,22)5/h7,17,19-24,28H,6,8-16H2,1-5H3

InChI_3D 1S/C27H44O2/c1-17(6-11-24-25(2,3)29-24)21-9-10-22-20-8-7-18-16-19(28)12-14-26(18,4)23(20)13-15-27(21,22)5/h7,17,19-24,28H,6,8-16H2,1-5H3/t17-,19+,20+,21-,22+,23+,24+,26+,27-/m1/s1

AuxInfo 1/0/N:24,22,23,20,21,26,1,3,7,5,25,8,6,9,10,4,27,2,15,11,14,13,12,16,19,17,18,29,28/E:(2,3)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;s5;;s8;s6;s3;s6s11;s5s11;s7;s4s8;;s2s9s12;s10s13s14;s16;s17;s18;s19;s19;;s16;s25;s14s24s26;s16s19;s15;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s29;/rC:-7.5786,-1.7933,0;-6.8115,-2.4347,0;-7.4085,-.8028,0;-6.979,-3.4222,0;-6.8991,2.172,0;-4.7428,-.7591,0;-5.9514,2.5214,0;-5.2686,-3.7186,0;-5.0911,-2.7288,0;-4.5722,.2385,0;-6.4657,-.4553,0;-5.6899,-1.1022,0;-6.2957,.5359,0;-5.1697,1.8774,0;-6.2126,-4.0653,0;;-5.8671,-2.0892,0;-5.3481,.8853,0;1,0,0;-6.0356,-3.0749,0;-6.1144,1.5278,0;2.6449,.5973,0;1.3033,-1.7235,0;-3.1834,2.22,0;-1.6449,.5973,0;-2.5848,.9387,0;-3.5248,1.28,0;.5,.8682,0;-7.552,-5.1915,0;-8.0479,-1.9657,0;-7.4974,-.3107,0;-7.9085,-.8049,0;-7.4496,-3.2533,0;-7.228,-3.8558,0;-7.0721,2.6411,0;-7.3682,1.999,0;-4.6556,-1.2514,0;-4.2428,-.7576,0;-5.5707,2.8457,0;-6.2039,2.953,0;-5.1813,-4.2109,0;-4.7686,-3.7191,0;-4.6211,-2.8993,0;-4.8432,-2.2946,0;-4.1016,.0696,0;-4.3238,.6725,0;-5.9965,-.2825,0;-6.1597,-1.2732,0;-6.7936,.4901,0;-4.9218,2.3116,0;-5.9617,-4.4978,0;-.0866,-.4924,0;-6.5285,-2.9907,0;-5.5428,-3.1592,0;-6.1199,-3.5678,0;-6.4356,1.1446,0;-6.4975,1.849,0;-5.7932,1.911,0;2.4742,1.0673,0;2.8156,.1274,0;3.1149,.768,0;1.7957,-1.6369,0;.8108,-1.8102,0;1.3899,-2.216,0;-2.7135,2.0493,0;-3.6534,2.3906,0;-3.0128,2.6899,0;-1.8156,.1274,0;-1.4742,1.0673,0;-2.4142,1.4087,0;-2.7555,.4687,0;-3.6954,.8101,0;-7.4647,-5.6838,0;

Duplicates ChEBI41633

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041500-0000041749/ChEBI41633.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041500-0000041749/ChEBI41633.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041500-0000041749/ChEBI41633.sdf

Formula	C₂₇H₄₄O₂
MW	400.64
InChIKey	OSENKJZWYQXHBN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	77
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	9
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	6
logP	6.52
PSA	32.76
MR	122.624
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-121.71174
PM7_Total_Energy_ev	-4501.81532
PM7_Electronic_Energy_ev	-44614.47311
PM7_Dipole_Debye	2.29542
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.286
PM7_LUMO_Energy_ev	1.223
PM7_COSMO_Area_square_ang	432.03
PM7_COSMO_Volue_cubic_ang	548.11
PM7_Electron_Affinity_ev	-1.223
PM7_Ionization_Energy_ev	9.286
PM7_Energy_Gap_ev	10.509
PM7_Global_Hardness_ev	5.2545
PM7_Global_Softness_ev	0.1903130649919117
PM7_Chemical_Potential_ev	-4.0315
PM7_Electronigativity_ev	4.0315
PM7_Back_Donation_Energy_ev	-1.313625
PM7_Electrophilicity_ev	1.5465783851936434
OPENEYE_Name	(3~{S},8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-17-[(1~{R})-3-[(2~{S})-3,3-dimethyloxiran-2-yl]-1-methyl-propyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-ol
SMILES	C1=C2CC(CCC2(C3CCC4(C(C3C1)CCC4C(C)CCC5C(O5)(C)C)C)C)O
Canonical_SMILES	O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CC[C@@H]2OC2(C)C)C)C)C1)C
InChI	1/C27H44O2/c1-17(6-11-24-25(2,3)29-24)21-9-10-22-20-8-7-18-16-19(28)12-14-26(18,4)23(20)13-15-27(21,22)5/h7,17,19-24,28H,6,8-16H2,1-5H3
InChI_3D	1S/C27H44O2/c1-17(6-11-24-25(2,3)29-24)21-9-10-22-20-8-7-18-16-19(28)12-14-26(18,4)23(20)13-15-27(21,22)5/h7,17,19-24,28H,6,8-16H2,1-5H3/t17-,19+,20+,21-,22+,23+,24+,26+,27-/m1/s1
AuxInfo	1/0/N:24,22,23,20,21,26,1,3,7,5,25,8,6,9,10,4,27,2,15,11,14,13,12,16,19,17,18,29,28/E:(2,3)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;s5;;s8;s6;s3;s6s11;s5s11;s7;s4s8;;s2s9s12;s10s13s14;s16;s17;s18;s19;s19;;s16;s25;s14s24s26;s16s19;s15;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s29;/rC:-7.5786,-1.7933,0;-6.8115,-2.4347,0;-7.4085,-.8028,0;-6.979,-3.4222,0;-6.8991,2.172,0;-4.7428,-.7591,0;-5.9514,2.5214,0;-5.2686,-3.7186,0;-5.0911,-2.7288,0;-4.5722,.2385,0;-6.4657,-.4553,0;-5.6899,-1.1022,0;-6.2957,.5359,0;-5.1697,1.8774,0;-6.2126,-4.0653,0;;-5.8671,-2.0892,0;-5.3481,.8853,0;1,0,0;-6.0356,-3.0749,0;-6.1144,1.5278,0;2.6449,.5973,0;1.3033,-1.7235,0;-3.1834,2.22,0;-1.6449,.5973,0;-2.5848,.9387,0;-3.5248,1.28,0;.5,.8682,0;-7.552,-5.1915,0;-8.0479,-1.9657,0;-7.4974,-.3107,0;-7.9085,-.8049,0;-7.4496,-3.2533,0;-7.228,-3.8558,0;-7.0721,2.6411,0;-7.3682,1.999,0;-4.6556,-1.2514,0;-4.2428,-.7576,0;-5.5707,2.8457,0;-6.2039,2.953,0;-5.1813,-4.2109,0;-4.7686,-3.7191,0;-4.6211,-2.8993,0;-4.8432,-2.2946,0;-4.1016,.0696,0;-4.3238,.6725,0;-5.9965,-.2825,0;-6.1597,-1.2732,0;-6.7936,.4901,0;-4.9218,2.3116,0;-5.9617,-4.4978,0;-.0866,-.4924,0;-6.5285,-2.9907,0;-5.5428,-3.1592,0;-6.1199,-3.5678,0;-6.4356,1.1446,0;-6.4975,1.849,0;-5.7932,1.911,0;2.4742,1.0673,0;2.8156,.1274,0;3.1149,.768,0;1.7957,-1.6369,0;.8108,-1.8102,0;1.3899,-2.216,0;-2.7135,2.0493,0;-3.6534,2.3906,0;-3.0128,2.6899,0;-1.8156,.1274,0;-1.4742,1.0673,0;-2.4142,1.4087,0;-2.7555,.4687,0;-3.6954,.8101,0;-7.4647,-5.6838,0;
Duplicates	ChEBI41633
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041500-0000041749/ChEBI41633.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041500-0000041749/ChEBI41633.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041500-0000041749/ChEBI41633.sdf