CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187381 (101810)

Formula C₃₁H₅₄O₄

MW 490.77

InChIKey YQWZCFGLCMVGHU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 89

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 93

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 12

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 7.27

logP 6.4285

PSA 58.92

MR 144.611

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -240.94862

PM7_Total_Energy_ev -5719.25408

PM7_Electronic_Energy_ev -64441.15909

PM7_Dipole_Debye 3.43241

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.724

PM7_LUMO_Energy_ev 2.173

PM7_COSMO_Area_square_ang 496.23

PM7_COSMO_Volue_cubic_ang 664.67

PM7_Electron_Affinity_ev -2.173

PM7_Ionization_Energy_ev 9.724

PM7_Energy_Gap_ev 11.897

PM7_Global_Hardness_ev 5.9485

PM7_Global_Softness_ev 0.16810960746406658

PM7_Chemical_Potential_ev -3.7755

PM7_Electronigativity_ev 3.7755

PM7_Back_Donation_Energy_ev -1.487125

PM7_Electrophilicity_ev 1.1981508153315963

OPENEYE_Name (5~{S},8~{R},9~{S},10~{S},12~{R},13~{S},14~{S},17~{S})-17-[(1~{S},4~{R})-1-hydroxy-1-methyl-4-[(1~{R},2~{R})-2-methylcyclopropyl]pentyl]-3,3-dimethoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-ol

SMILES C1CC2C3CCC(C3(C(CC2C4(C1CC(CC4)(OC)OC)C)O)C)C(C)(CCC(C5CC5C)C)O

Canonical_SMILES COC1(OC)CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2([C@H]1CC[C@@H]2[C@](CC[C@H]([C@@H]1C[C@H]1C)C)(O)C)C)C

InChI 1/C31H54O4/c1-19(23-16-20(23)2)12-13-29(4,33)26-11-10-24-22-9-8-21-18-31(34-6,35-7)15-14-28(21,3)25(22)17-27(32)30(24,26)5/h19-27,32-33H,8-18H2,1-7H3

InChI_3D 1S/C31H54O4/c1-19(23-16-20(23)2)12-13-29(4,33)26-11-10-24-22-9-8-21-18-31(34-6,35-7)15-14-28(21,3)25(22)17-27(32)30(24,26)5/h19-27,32-33H,8-18H2,1-7H3/t19-,20-,21+,22+,23+,24+,25+,26-,27-,28+,29+,30+/m1/s1

AuxInfo 1/0/N:24,21,22,25,23,26,27,1,2,3,4,28,29,5,6,9,7,8,30,15,10,11,16,12,13,14,17,18,31,19,20,32,33,34,35/E:(6,7)(34,35)/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;;s5;;;;s1s8;s2;s3s11;s7s11;s4;s9;s9s15;s7;s5s10s13;s12s14s17;s6s8;s15;s18;s19;;;;;;s28;s16s24s28;s14s25s29;s17;s31;s20s26;s20s27;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;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s32;s33;/rC:2.6037,-.4989,0;3.4748,.0023,0;6.0915,1.5061,0;6.0928,2.5162,0;.8679,1.5135,0;0,1.0056,0;2.5967,2.5196,0;.8679,-.4977,0;5.8986,8.4069,0;1.7371,0,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;5.2187,3.0279,0;4.9135,8.5787,0;5.2568,7.6375,0;3.4743,3.0237,0;1.7358,1.0056,0;4.349,2.5184,0;;3.1904,8.2729,0;.8686,.5076,0;5.2163,2.0206,0;7.0292,5.5348,0;3.4464,5.1306,0;-.9355,-2.586,0;-2.7087,.4749,0;5.6201,5.6549,0;4.8555,5.0105,0;6.3847,6.2994,0;4.0908,4.366,0;2.3515,4.366,0;3.3262,3.7215,0;-.5953,-1.6456,0;-1.7237,.3022,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;6.5915,1.5054,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;.5458,1.8959,0;1.19,1.8959,0;-.4922,.9178,0;-.1728,1.4748,0;2.1045,2.4317,0;2.4257,2.9894,0;1.1888,-.8812,0;.5468,-.881,0;6.0685,8.8771,0;6.3322,8.158,0;2.1698,.2505,0;3.4764,1.5071,0;4.4764,1.0252,0;2.6027,1.0123,0;5.5408,3.4103,0;4.9127,9.0787,0;4.8242,7.3869,0;3.796,3.4064,0;3.2778,7.7806,0;3.103,8.7652,0;2.6981,8.1855,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;7.4115,5.8571,0;6.6469,5.2126,0;7.3514,5.1525,0;3.0641,4.8083,0;3.8287,5.4528,0;3.1241,5.5129,0;-.4653,-2.7561,0;-1.4057,-2.4159,0;-1.1056,-3.0562,0;-2.6223,.9674,0;-2.795,-.0176,0;-3.2012,.5612,0;5.2978,6.0373,0;5.9423,5.2726,0;4.5332,5.3928,0;5.1777,4.6282,0;6.767,6.6217,0;1.859,4.28,0;3.4141,3.2293,0;

Duplicates ChEBI187381

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187381.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187381.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187381.sdf

Formula	C₃₁H₅₄O₄
MW	490.77
InChIKey	YQWZCFGLCMVGHU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	89
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	93
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	12
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	7.27
logP	6.4285
PSA	58.92
MR	144.611
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-240.94862
PM7_Total_Energy_ev	-5719.25408
PM7_Electronic_Energy_ev	-64441.15909
PM7_Dipole_Debye	3.43241
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.724
PM7_LUMO_Energy_ev	2.173
PM7_COSMO_Area_square_ang	496.23
PM7_COSMO_Volue_cubic_ang	664.67
PM7_Electron_Affinity_ev	-2.173
PM7_Ionization_Energy_ev	9.724
PM7_Energy_Gap_ev	11.897
PM7_Global_Hardness_ev	5.9485
PM7_Global_Softness_ev	0.16810960746406658
PM7_Chemical_Potential_ev	-3.7755
PM7_Electronigativity_ev	3.7755
PM7_Back_Donation_Energy_ev	-1.487125
PM7_Electrophilicity_ev	1.1981508153315963
OPENEYE_Name	(5~{S},8~{R},9~{S},10~{S},12~{R},13~{S},14~{S},17~{S})-17-[(1~{S},4~{R})-1-hydroxy-1-methyl-4-[(1~{R},2~{R})-2-methylcyclopropyl]pentyl]-3,3-dimethoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-ol
SMILES	C1CC2C3CCC(C3(C(CC2C4(C1CC(CC4)(OC)OC)C)O)C)C(C)(CCC(C5CC5C)C)O
Canonical_SMILES	COC1(OC)CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2([C@H]1CC[C@@H]2[C@](CC[C@H]([C@@H]1C[C@H]1C)C)(O)C)C)C
InChI	1/C31H54O4/c1-19(23-16-20(23)2)12-13-29(4,33)26-11-10-24-22-9-8-21-18-31(34-6,35-7)15-14-28(21,3)25(22)17-27(32)30(24,26)5/h19-27,32-33H,8-18H2,1-7H3
InChI_3D	1S/C31H54O4/c1-19(23-16-20(23)2)12-13-29(4,33)26-11-10-24-22-9-8-21-18-31(34-6,35-7)15-14-28(21,3)25(22)17-27(32)30(24,26)5/h19-27,32-33H,8-18H2,1-7H3/t19-,20-,21+,22+,23+,24+,25+,26-,27-,28+,29+,30+/m1/s1
AuxInfo	1/0/N:24,21,22,25,23,26,27,1,2,3,4,28,29,5,6,9,7,8,30,15,10,11,16,12,13,14,17,18,31,19,20,32,33,34,35/E:(6,7)(34,35)/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;;s5;;;;s1s8;s2;s3s11;s7s11;s4;s9;s9s15;s7;s5s10s13;s12s14s17;s6s8;s15;s18;s19;;;;;;s28;s16s24s28;s14s25s29;s17;s31;s20s26;s20s27;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;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s32;s33;/rC:2.6037,-.4989,0;3.4748,.0023,0;6.0915,1.5061,0;6.0928,2.5162,0;.8679,1.5135,0;0,1.0056,0;2.5967,2.5196,0;.8679,-.4977,0;5.8986,8.4069,0;1.7371,0,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;5.2187,3.0279,0;4.9135,8.5787,0;5.2568,7.6375,0;3.4743,3.0237,0;1.7358,1.0056,0;4.349,2.5184,0;;3.1904,8.2729,0;.8686,.5076,0;5.2163,2.0206,0;7.0292,5.5348,0;3.4464,5.1306,0;-.9355,-2.586,0;-2.7087,.4749,0;5.6201,5.6549,0;4.8555,5.0105,0;6.3847,6.2994,0;4.0908,4.366,0;2.3515,4.366,0;3.3262,3.7215,0;-.5953,-1.6456,0;-1.7237,.3022,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;6.5915,1.5054,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;.5458,1.8959,0;1.19,1.8959,0;-.4922,.9178,0;-.1728,1.4748,0;2.1045,2.4317,0;2.4257,2.9894,0;1.1888,-.8812,0;.5468,-.881,0;6.0685,8.8771,0;6.3322,8.158,0;2.1698,.2505,0;3.4764,1.5071,0;4.4764,1.0252,0;2.6027,1.0123,0;5.5408,3.4103,0;4.9127,9.0787,0;4.8242,7.3869,0;3.796,3.4064,0;3.2778,7.7806,0;3.103,8.7652,0;2.6981,8.1855,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;7.4115,5.8571,0;6.6469,5.2126,0;7.3514,5.1525,0;3.0641,4.8083,0;3.8287,5.4528,0;3.1241,5.5129,0;-.4653,-2.7561,0;-1.4057,-2.4159,0;-1.1056,-3.0562,0;-2.6223,.9674,0;-2.795,-.0176,0;-3.2012,.5612,0;5.2978,6.0373,0;5.9423,5.2726,0;4.5332,5.3928,0;5.1777,4.6282,0;6.767,6.6217,0;1.859,4.28,0;3.4141,3.2293,0;
Duplicates	ChEBI187381
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187381.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187381.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187381.sdf