CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181227_s0 (96859)

Formula C₃₄H₅₂O₇

MW 572.78

InChIKey HMOMGSPWDYKCAH-QSPFTBNGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 93

Number_Heavy_Atoms 41

Number_Rings 4

Number_Bonds 96

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 7

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.98

logP 6.7862

PSA 121.13

MR 161.098

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -347.82801

PM7_Total_Energy_ev -6947.11092

PM7_Electronic_Energy_ev -76009.95921

PM7_Dipole_Debye 3.26649

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.005

PM7_LUMO_Energy_ev 0.434

PM7_COSMO_Area_square_ang 560.75

PM7_COSMO_Volue_cubic_ang 750.27

PM7_Electron_Affinity_ev -0.434

PM7_Ionization_Energy_ev 9.005

PM7_Energy_Gap_ev 9.439

PM7_Global_Hardness_ev 4.7195

PM7_Global_Softness_ev 0.2118868524208073

PM7_Chemical_Potential_ev -4.2855

PM7_Electronigativity_ev 4.2855

PM7_Back_Donation_Energy_ev -1.179875

PM7_Electrophilicity_ev 1.9457050799872868

OPENEYE_Name (2~{R},6~{R})-6-[(3~{R},5~{S},10~{S},12~{S},13~{S},14~{R},17~{R})-3-(2-carboxyacetyl)oxy-12-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylene-heptanoic acid

SMILES C12=C(CC(C3(C1(CCC3C(C)CCC(=C)C(C(=O)O)C)C)C)O)C4(CCC(C(C4CC2)(C)C)OC(=O)CC(=O)O)C

Canonical_SMILES OC(=O)CC(=O)O[C@@H]1CC[C@]2([C@@H](C1(C)C)CCC1=C2C[C@H](O)[C@@]2([C@]1(C)CC[C@@H]2[C@@H](CCC(=C)[C@H](C(=O)O)C)C)C)C

InChI 1/C34H52O7/c1-19(21(3)30(39)40)9-10-20(2)22-13-16-33(7)23-11-12-25-31(4,5)27(41-29(38)18-28(36)37)14-15-32(25,6)24(23)17-26(35)34(22,33)8/h20-22,25-27,35H,1,9-18H2,2-8H3,(H,36,37)(H,39,40)/f/h36,39H

InChI_3D 1S/C34H52O7/c1-19(21(3)30(39)40)9-10-20(2)22-13-16-33(7)23-11-12-25-31(4,5)27(41-29(38)18-28(36)37)14-15-32(25,6)24(23)17-26(35)34(22,33)8/h20-22,25-27,35H,1,9-18H2,2-8H3,(H,36,37)(H,39,40)/t20-,21-,22-,25-,26+,27-,32-,33-,34-/m1/s1

AuxInfo 1/1/N:3,29,28,26,27,23,24,25,30,32,8,10,11,12,14,13,9,31,4,34,33,16,1,2,15,17,18,5,6,7,22,19,20,21,40,35,38,36,37,39,41/E:(4,5)(36,37)(39,40)/F:3,29,28,26,27,23,24,25,30,32,8,10,11,12,14,13,9,31,4,34,33,16,1,2,15,17,18,5,6,7,22,19,20,21,40,38,35,36,39,37,41/E:(4,5)/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;s1;s2;s8;;;s11;s12;s10;s11;s9;s12;s2s14s15;s1s13;s16s17s20;s15s18;s19;s20;s21;s22;s22;;;s4;s5s6;s30;s4s7s28;s16s29s32;d5;d6;d7;s5;s7;s17;s6s18;s3;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s38;s39;s40;/rC:3.4759,1.0071,0;2.6012,1.5123,0;1.173,6.484,0;2.1574,6.6598,0;-4.3357,-.1191,0;-2.3657,-.4645,0;2.8373,8.5407,0;3.4748,.0023,0;2.5967,2.5196,0;2.6037,-.4989,0;6.0928,2.5162,0;0,1.0056,0;6.0915,1.5061,0;.8679,1.5135,0;1.7371,0,0;5.2187,3.0279,0;3.4743,3.0237,0;;1.7358,1.0056,0;4.3477,1.5084,0;4.349,2.5184,0;.8679,-.4977,0;2.6037,.5088,0;4.605,.5421,0;5.2163,2.0206,0;1.5096,-1.2646,0;-.256,-1.8391,0;1.5569,7.9402,0;4.8555,5.0105,0;2.8019,5.8952,0;-3.3507,-.2918,0;3.4464,5.1306,0;2.4973,7.6003,0;4.0908,4.366,0;-4.6786,.8203,0;-2.0228,-1.4038,0;3.8217,8.7166,0;-4.9777,-.8858,0;2.1928,9.3053,0;2.3515,4.366,0;-1.7237,.3022,0;.8507,6.8663,0;1.003,6.0138,0;3.9673,.0885,0;3.6452,-.4678,0;2.1045,2.4317,0;2.4257,2.9894,0;2.9249,-.8821,0;2.2824,-.882,0;6.2659,2.9853,0;6.585,2.428,0;-.4922,.9178,0;-.1728,1.4748,0;6.5915,1.5054,0;6.0908,1.0061,0;.5458,1.8959,0;1.19,1.8959,0;1.3044,.2505,0;5.5408,3.4103,0;3.796,3.4064,0;-.1701,-.4702,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;4.1219,.4134,0;5.0882,.6707,0;4.7337,.0589,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;1.1261,-1.5855,0;1.8305,-1.6481,0;1.8931,-.9438,0;.1273,-2.1602,0;-.6392,-1.518,0;-.5771,-2.2224,0;1.7268,8.4104,0;1.3869,7.47,0;1.0866,8.1102,0;4.5332,5.3928,0;5.1777,4.6282,0;5.2378,5.3327,0;2.4196,5.573,0;3.1842,6.2174,0;-3.2644,.2007,0;-3.4371,-.7843,0;3.8287,5.4528,0;3.0641,4.8083,0;2.9675,7.4303,0;3.7085,4.0437,0;-5.4702,-.7994,0;2.3627,9.7756,0;1.859,4.28,0;

Duplicates ChEBI181227_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181227_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181227_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181227_s0.sdf

Formula	C₃₄H₅₂O₇
MW	572.78
InChIKey	HMOMGSPWDYKCAH-QSPFTBNGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	93
Number_Heavy_Atoms	41
Number_Rings	4
Number_Bonds	96
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	7
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.98
logP	6.7862
PSA	121.13
MR	161.098
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-347.82801
PM7_Total_Energy_ev	-6947.11092
PM7_Electronic_Energy_ev	-76009.95921
PM7_Dipole_Debye	3.26649
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.005
PM7_LUMO_Energy_ev	0.434
PM7_COSMO_Area_square_ang	560.75
PM7_COSMO_Volue_cubic_ang	750.27
PM7_Electron_Affinity_ev	-0.434
PM7_Ionization_Energy_ev	9.005
PM7_Energy_Gap_ev	9.439
PM7_Global_Hardness_ev	4.7195
PM7_Global_Softness_ev	0.2118868524208073
PM7_Chemical_Potential_ev	-4.2855
PM7_Electronigativity_ev	4.2855
PM7_Back_Donation_Energy_ev	-1.179875
PM7_Electrophilicity_ev	1.9457050799872868
OPENEYE_Name	(2~{R},6~{R})-6-[(3~{R},5~{S},10~{S},12~{S},13~{S},14~{R},17~{R})-3-(2-carboxyacetyl)oxy-12-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylene-heptanoic acid
SMILES	C12=C(CC(C3(C1(CCC3C(C)CCC(=C)C(C(=O)O)C)C)C)O)C4(CCC(C(C4CC2)(C)C)OC(=O)CC(=O)O)C
Canonical_SMILES	OC(=O)CC(=O)O[C@@H]1CC[C@]2([C@@H](C1(C)C)CCC1=C2C[C@H](O)[C@@]2([C@]1(C)CC[C@@H]2[C@@H](CCC(=C)[C@H](C(=O)O)C)C)C)C
InChI	1/C34H52O7/c1-19(21(3)30(39)40)9-10-20(2)22-13-16-33(7)23-11-12-25-31(4,5)27(41-29(38)18-28(36)37)14-15-32(25,6)24(23)17-26(35)34(22,33)8/h20-22,25-27,35H,1,9-18H2,2-8H3,(H,36,37)(H,39,40)/f/h36,39H
InChI_3D	1S/C34H52O7/c1-19(21(3)30(39)40)9-10-20(2)22-13-16-33(7)23-11-12-25-31(4,5)27(41-29(38)18-28(36)37)14-15-32(25,6)24(23)17-26(35)34(22,33)8/h20-22,25-27,35H,1,9-18H2,2-8H3,(H,36,37)(H,39,40)/t20-,21-,22-,25-,26+,27-,32-,33-,34-/m1/s1
AuxInfo	1/1/N:3,29,28,26,27,23,24,25,30,32,8,10,11,12,14,13,9,31,4,34,33,16,1,2,15,17,18,5,6,7,22,19,20,21,40,35,38,36,37,39,41/E:(4,5)(36,37)(39,40)/F:3,29,28,26,27,23,24,25,30,32,8,10,11,12,14,13,9,31,4,34,33,16,1,2,15,17,18,5,6,7,22,19,20,21,40,38,35,36,39,37,41/E:(4,5)/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;s1;s2;s8;;;s11;s12;s10;s11;s9;s12;s2s14s15;s1s13;s16s17s20;s15s18;s19;s20;s21;s22;s22;;;s4;s5s6;s30;s4s7s28;s16s29s32;d5;d6;d7;s5;s7;s17;s6s18;s3;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s38;s39;s40;/rC:3.4759,1.0071,0;2.6012,1.5123,0;1.173,6.484,0;2.1574,6.6598,0;-4.3357,-.1191,0;-2.3657,-.4645,0;2.8373,8.5407,0;3.4748,.0023,0;2.5967,2.5196,0;2.6037,-.4989,0;6.0928,2.5162,0;0,1.0056,0;6.0915,1.5061,0;.8679,1.5135,0;1.7371,0,0;5.2187,3.0279,0;3.4743,3.0237,0;;1.7358,1.0056,0;4.3477,1.5084,0;4.349,2.5184,0;.8679,-.4977,0;2.6037,.5088,0;4.605,.5421,0;5.2163,2.0206,0;1.5096,-1.2646,0;-.256,-1.8391,0;1.5569,7.9402,0;4.8555,5.0105,0;2.8019,5.8952,0;-3.3507,-.2918,0;3.4464,5.1306,0;2.4973,7.6003,0;4.0908,4.366,0;-4.6786,.8203,0;-2.0228,-1.4038,0;3.8217,8.7166,0;-4.9777,-.8858,0;2.1928,9.3053,0;2.3515,4.366,0;-1.7237,.3022,0;.8507,6.8663,0;1.003,6.0138,0;3.9673,.0885,0;3.6452,-.4678,0;2.1045,2.4317,0;2.4257,2.9894,0;2.9249,-.8821,0;2.2824,-.882,0;6.2659,2.9853,0;6.585,2.428,0;-.4922,.9178,0;-.1728,1.4748,0;6.5915,1.5054,0;6.0908,1.0061,0;.5458,1.8959,0;1.19,1.8959,0;1.3044,.2505,0;5.5408,3.4103,0;3.796,3.4064,0;-.1701,-.4702,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;4.1219,.4134,0;5.0882,.6707,0;4.7337,.0589,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;1.1261,-1.5855,0;1.8305,-1.6481,0;1.8931,-.9438,0;.1273,-2.1602,0;-.6392,-1.518,0;-.5771,-2.2224,0;1.7268,8.4104,0;1.3869,7.47,0;1.0866,8.1102,0;4.5332,5.3928,0;5.1777,4.6282,0;5.2378,5.3327,0;2.4196,5.573,0;3.1842,6.2174,0;-3.2644,.2007,0;-3.4371,-.7843,0;3.8287,5.4528,0;3.0641,4.8083,0;2.9675,7.4303,0;3.7085,4.0437,0;-5.4702,-.7994,0;2.3627,9.7756,0;1.859,4.28,0;
Duplicates	ChEBI181227_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181227_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181227_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181227_s0.sdf