CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183519_s0 (98331)

Formula C₃₀H₄₀O₇

MW 512.64

InChIKey JGWQYLZHPPFHEH-ACIDLTHQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 80

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 7

ONatoms 7

HB_Donor 2

HB_Acceptor 7

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 1.21

logP 4.2598

PSA 125.81

MR 139.614

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -309.91604

PM7_Total_Energy_ev -6293.18717

PM7_Electronic_Energy_ev -64811.63436

PM7_Dipole_Debye 3.6481

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.755

PM7_LUMO_Energy_ev -0.691

PM7_COSMO_Area_square_ang 477.92

PM7_COSMO_Volue_cubic_ang 637.58

PM7_Electron_Affinity_ev 0.691

PM7_Ionization_Energy_ev 9.755

PM7_Energy_Gap_ev 9.064

PM7_Global_Hardness_ev 4.532

PM7_Global_Softness_ev 0.22065313327449249

PM7_Chemical_Potential_ev -5.223

PM7_Electronigativity_ev 5.223

PM7_Back_Donation_Energy_ev -1.133

PM7_Electrophilicity_ev 3.009678839364519

OPENEYE_Name (~{E},2~{R})-6-[(5~{S},7~{R},10~{S},13~{S},14~{R},17~{S})-7-hydroxy-4,4,10,13,14-pentamethyl-3,11,15-trioxo-1,2,5,6,7,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxo-hept-5-enoic acid

SMILES C12=C(C(CC3C1(CCC(=O)C3(C)C)C)O)C4(C(=O)CC(C4(CC2=O)C)C(=CC(=O)CC(C(=O)O)C)C)C

Canonical_SMILES O=C(C[C@H](C(=O)O)C)/C=C(/[C@@H]1CC(=O)[C@@]2([C@@]1(C)CC(=O)C1=C2[C@H](O)C[C@H]2[C@]1(C)CCC(=O)C2(C)C)C)C

InChI 1/C30H40O7/c1-15(10-17(31)11-16(2)26(36)37)18-12-23(35)30(7)25-19(32)13-21-27(3,4)22(34)8-9-28(21,5)24(25)20(33)14-29(18,30)6/h10,16,18-19,21,32H,8-9,11-14H2,1-7H3,(H,36,37)/f/h36H

InChI_3D 1S/C30H40O7/c1-15(10-17(31)11-16(2)26(36)37)18-12-23(35)30(7)25-19(32)13-21-27(3,4)22(34)8-9-28(21,5)24(25)20(33)14-29(18,30)6/h10,16,18-19,21,32H,8-9,11-14H2,1-7H3,(H,36,37)/b15-10+/t16-,18+,19-,21-,28+,29+,30+/m1/s1

AuxInfo 1/1/N:22,28,25,26,23,27,24,12,13,6,29,11,14,10,7,30,8,16,15,3,17,5,4,1,2,9,20,18,21,19,34,37,31,33,32,35,36/E:(3,4)(36,37)/F:22,28,25,26,23,27,24,12,13,6,29,11,14,10,7,30,8,16,15,3,17,5,4,1,2,9,20,18,21,19,34,37,31,33,32,36,35/E:(3,4)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;w6;s6;;s3;s4;s5;s12;;s2s14;s7s11;s14;s1s13s17;s2s4;s5s17;s10s16s19;s7;s18;s19;s20;s20;s21;;s8;s9s28s29;d3;d4;d5;d8;d9;s9;s15;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s36;s37;/rC:2.6012,1.5123,0;3.4759,1.0071,0;2.5967,2.5196,0;6.0915,1.5061,0;;5.5227,4.7331,0;5.8629,3.7927,0;4.5382,4.9086,0;2.9174,6.449,0;3.4743,3.0237,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;2.6037,-.4989,0;3.4748,.0023,0;5.2187,3.0279,0;1.7371,0,0;1.7358,1.0056,0;4.3477,1.5084,0;.8679,-.4977,0;4.349,2.5184,0;6.8474,3.6172,0;2.6037,.5088,0;4.798,-.1827,0;1.5096,-1.2646,0;-.256,-1.8391,0;5.2163,2.0206,0;3.5175,7.7296,0;4.198,5.8489,0;3.8578,6.7893,0;1.7301,3.0186,0;6.7977,.7981,0;-.8653,-.5013,0;3.894,4.1438,0;2.1526,7.0933,0;2.7419,5.4646,0;4.0711,-1.643,0;5.8448,5.1155,0;3.1535,3.4072,0;3.796,3.4064,0;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;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;4.8965,3.4102,0;1.3044,.2505,0;6.7597,3.125,0;6.9352,4.1094,0;7.3397,3.5294,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;5.2812,-.054,0;4.3149,-.3113,0;4.9267,-.6658,0;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;5.4652,2.4542,0;5.6499,1.7717,0;4.9674,1.5869,0;3.0474,7.5595,0;3.9877,7.8997,0;3.3474,8.1998,0;3.7278,5.6788,0;4.6682,6.019,0;4.3279,6.9594,0;2.2717,5.2944,0;4.5634,-1.7305,0;

Duplicates ChEBI183519_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183519_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183519_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183519_s0.sdf

Formula	C₃₀H₄₀O₇
MW	512.64
InChIKey	JGWQYLZHPPFHEH-ACIDLTHQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	80
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	7
ONatoms	7
HB_Donor	2
HB_Acceptor	7
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	1.21
logP	4.2598
PSA	125.81
MR	139.614
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-309.91604
PM7_Total_Energy_ev	-6293.18717
PM7_Electronic_Energy_ev	-64811.63436
PM7_Dipole_Debye	3.6481
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.755
PM7_LUMO_Energy_ev	-0.691
PM7_COSMO_Area_square_ang	477.92
PM7_COSMO_Volue_cubic_ang	637.58
PM7_Electron_Affinity_ev	0.691
PM7_Ionization_Energy_ev	9.755
PM7_Energy_Gap_ev	9.064
PM7_Global_Hardness_ev	4.532
PM7_Global_Softness_ev	0.22065313327449249
PM7_Chemical_Potential_ev	-5.223
PM7_Electronigativity_ev	5.223
PM7_Back_Donation_Energy_ev	-1.133
PM7_Electrophilicity_ev	3.009678839364519
OPENEYE_Name	(~{E},2~{R})-6-[(5~{S},7~{R},10~{S},13~{S},14~{R},17~{S})-7-hydroxy-4,4,10,13,14-pentamethyl-3,11,15-trioxo-1,2,5,6,7,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxo-hept-5-enoic acid
SMILES	C12=C(C(CC3C1(CCC(=O)C3(C)C)C)O)C4(C(=O)CC(C4(CC2=O)C)C(=CC(=O)CC(C(=O)O)C)C)C
Canonical_SMILES	O=C(C[C@H](C(=O)O)C)/C=C(/[C@@H]1CC(=O)[C@@]2([C@@]1(C)CC(=O)C1=C2[C@H](O)C[C@H]2[C@]1(C)CCC(=O)C2(C)C)C)C
InChI	1/C30H40O7/c1-15(10-17(31)11-16(2)26(36)37)18-12-23(35)30(7)25-19(32)13-21-27(3,4)22(34)8-9-28(21,5)24(25)20(33)14-29(18,30)6/h10,16,18-19,21,32H,8-9,11-14H2,1-7H3,(H,36,37)/f/h36H
InChI_3D	1S/C30H40O7/c1-15(10-17(31)11-16(2)26(36)37)18-12-23(35)30(7)25-19(32)13-21-27(3,4)22(34)8-9-28(21,5)24(25)20(33)14-29(18,30)6/h10,16,18-19,21,32H,8-9,11-14H2,1-7H3,(H,36,37)/b15-10+/t16-,18+,19-,21-,28+,29+,30+/m1/s1
AuxInfo	1/1/N:22,28,25,26,23,27,24,12,13,6,29,11,14,10,7,30,8,16,15,3,17,5,4,1,2,9,20,18,21,19,34,37,31,33,32,35,36/E:(3,4)(36,37)/F:22,28,25,26,23,27,24,12,13,6,29,11,14,10,7,30,8,16,15,3,17,5,4,1,2,9,20,18,21,19,34,37,31,33,32,36,35/E:(3,4)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;w6;s6;;s3;s4;s5;s12;;s2s14;s7s11;s14;s1s13s17;s2s4;s5s17;s10s16s19;s7;s18;s19;s20;s20;s21;;s8;s9s28s29;d3;d4;d5;d8;d9;s9;s15;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s36;s37;/rC:2.6012,1.5123,0;3.4759,1.0071,0;2.5967,2.5196,0;6.0915,1.5061,0;;5.5227,4.7331,0;5.8629,3.7927,0;4.5382,4.9086,0;2.9174,6.449,0;3.4743,3.0237,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;2.6037,-.4989,0;3.4748,.0023,0;5.2187,3.0279,0;1.7371,0,0;1.7358,1.0056,0;4.3477,1.5084,0;.8679,-.4977,0;4.349,2.5184,0;6.8474,3.6172,0;2.6037,.5088,0;4.798,-.1827,0;1.5096,-1.2646,0;-.256,-1.8391,0;5.2163,2.0206,0;3.5175,7.7296,0;4.198,5.8489,0;3.8578,6.7893,0;1.7301,3.0186,0;6.7977,.7981,0;-.8653,-.5013,0;3.894,4.1438,0;2.1526,7.0933,0;2.7419,5.4646,0;4.0711,-1.643,0;5.8448,5.1155,0;3.1535,3.4072,0;3.796,3.4064,0;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;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;4.8965,3.4102,0;1.3044,.2505,0;6.7597,3.125,0;6.9352,4.1094,0;7.3397,3.5294,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;5.2812,-.054,0;4.3149,-.3113,0;4.9267,-.6658,0;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;5.4652,2.4542,0;5.6499,1.7717,0;4.9674,1.5869,0;3.0474,7.5595,0;3.9877,7.8997,0;3.3474,8.1998,0;3.7278,5.6788,0;4.6682,6.019,0;4.3279,6.9594,0;2.2717,5.2944,0;4.5634,-1.7305,0;
Duplicates	ChEBI183519_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183519_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183519_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183519_s0.sdf