CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06581 (5929)

Formula C₃₆H₅₆O₆

MW 584.83

InChIKey YJEJKUQEXFSVCJ-OMTDIAJWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 98

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 102

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 10

ONatoms 6

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 7.55

logP 8.1413

PSA 100.9

MR 167.391

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -331.76024

PM7_Total_Energy_ev -6952.22952

PM7_Electronic_Energy_ev -83662.01154

PM7_Dipole_Debye 3.97043

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.681

PM7_LUMO_Energy_ev 0.913

PM7_COSMO_Area_square_ang 539.56

PM7_COSMO_Volue_cubic_ang 758.08

PM7_Electron_Affinity_ev -0.913

PM7_Ionization_Energy_ev 9.681

PM7_Energy_Gap_ev 10.594

PM7_Global_Hardness_ev 5.297

PM7_Global_Softness_ev 0.18878610534264678

PM7_Chemical_Potential_ev -4.384

PM7_Electronigativity_ev 4.384

PM7_Back_Donation_Energy_ev -1.32425

PM7_Electrophilicity_ev 1.8141831225221823

OPENEYE_Name (1~{R},3~{a}~{S},5~{a}~{R},5~{b}~{R},7~{a}~{R},9~{S},11~{a}~{R},11~{b}~{R},13~{a}~{R},13~{b}~{R})-9-(3-carboxy-3-methyl-butanoyl)oxy-1-isopropenyl-5~{a},5~{b},8,8,11~{a}-pentamethyl-1,2,3,4,5,6,7,7~{a},9,10,11,11~{b},12,13,13~{a},13~{b}-hexadecahydrocyclopenta[a]chrysene-3~{a}-carboxylic acid

SMILES C=C(C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)OC(=O)CC(C(=O)O)(C)C)C)C(=O)O)C

Canonical_SMILES O=C(CC(C(=O)O)(C)C)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]1([C@@H]2[C@@H](CC1)C(=C)C)C(=O)O)C)C

InChI 1/C36H56O6/c1-21(2)22-12-17-36(30(40)41)19-18-34(8)23(28(22)36)10-11-25-33(7)15-14-26(42-27(37)20-31(3,4)29(38)39)32(5,6)24(33)13-16-35(25,34)9/h22-26,28H,1,10-20H2,2-9H3,(H,38,39)(H,40,41)/f/h38,40H

InChI_3D 1S/C36H56O6/c1-21(2)22-12-17-36(30(40)41)19-18-34(8)23(28(22)36)10-11-25-33(7)15-14-26(42-27(37)20-31(3,4)29(38)39)32(5,6)24(33)13-16-35(25,34)9/h22-26,28H,1,10-20H2,2-9H3,(H,38,39)(H,40,41)/t22-,23+,24-,25+,26-,28+,33-,34+,35+,36-/m0/s1

AuxInfo 1/1/N:1,27,33,34,31,32,29,28,30,7,8,6,9,10,14,13,11,15,12,35,2,16,17,19,18,21,4,20,5,3,36,26,24,23,25,22,38,39,41,37,40,42/E:(3,4)(5,6)(38,39)(40,41)/F:1,27,33,34,31,32,29,28,30,7,8,6,9,10,14,13,11,15,12,35,2,16,17,19,18,21,4,20,5,3,36,26,24,23,25,22,38,41,39,40,37,42/E:(3,4)(5,6)/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;s7;;;s6;;s9;s10;s12;s2s6;s7;s8;s9;s16s17;s10;s3s11s12s20;s15s17;s14s18s19;s13s18s23;s19s21;s2;s23;s24;s25;s26;s26;;;s4;s5s33s34s35;d3;d4;d5;s3;s5;s4s21;s1;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s40;s41;/rC:;1,0,0;.6405,3.891,0;10.4494,.8263,0;12.7475,-1.102,0;.5865,1.2728,0;3.6691,.7431,0;4.6691,.7431,0;6.1691,3.3412,0;7.6691,.7431,0;.691,2.2673,0;2.1691,3.3412,0;5.1691,3.3412,0;6.6691,.7431,0;3.1691,3.3412,0;1.5,.866,0;3.1691,1.6092,0;5.1691,1.6092,0;6.6691,2.4752,0;2.1691,1.6092,0;8.1691,1.6092,0;1.6691,2.4752,0;3.6691,2.4752,0;6.1691,1.6092,0;4.6691,2.4752,0;7.6691,2.4752,0;1.5,-.866,0;4.1691,1.6092,0;5.6691,2.4752,0;3.7941,3.9907,0;9.3136,3.0737,0;7.3652,4.1986,0;11.3387,-1.2253,0;12.6243,.3068,0;11.2154,.1835,0;11.9815,-.4593,0;-.354,3.7864,0;10.623,1.8111,0;12.5739,-2.0869,0;1.0472,4.8045,0;13.6872,-.76,0;9.5097,.4843,0;-.25,-.433,0;-.25,.433,0;.0974,1.3767,0;.4319,.7972,0;3.1993,.5721,0;3.756,.2507,0;4.5823,.2507,0;5.139,.5721,0;6.639,3.5122,0;6.0823,3.8336,0;7.5823,.2507,0;8.139,.5721,0;.6387,2.7645,0;.191,2.2673,0;2.256,3.8336,0;1.6993,3.5122,0;5.256,3.8336,0;4.6993,3.5122,0;6.1993,.5721,0;6.756,.2507,0;3.639,3.5122,0;3.0823,3.8336,0;1.9045,.5721,0;2.9191,2.0422,0;5.4191,1.1762,0;6.9191,2.0422,0;2.3725,1.1524,0;8.5522,1.9306,0;1.933,-.616,0;1.067,-1.116,0;1.75,-1.299,0;3.7361,1.3592,0;4.4191,1.1762,0;4.6021,1.8592,0;6.1021,2.7252,0;5.2361,2.2252,0;5.4191,2.9082,0;3.3611,3.7407,0;4.2271,4.2407,0;3.5441,4.4238,0;9.1426,3.5436,0;9.4846,2.6039,0;9.7834,3.2447,0;7.8576,4.2854,0;6.8728,4.1118,0;7.2784,4.691,0;11.7217,-1.5467,0;10.9557,-.9039,0;11.0173,-1.6083,0;13.0073,-.0146,0;12.2413,.6282,0;12.9457,.6898,0;11.5368,.5665,0;10.8941,-.1995,0;.7534,5.209,0;14.0703,-1.0814,0;

Duplicates DB06581

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06581.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06581.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06581.sdf

Formula	C₃₆H₅₆O₆
MW	584.83
InChIKey	YJEJKUQEXFSVCJ-OMTDIAJWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	98
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	102
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	10
ONatoms	6
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	7.55
logP	8.1413
PSA	100.9
MR	167.391
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-331.76024
PM7_Total_Energy_ev	-6952.22952
PM7_Electronic_Energy_ev	-83662.01154
PM7_Dipole_Debye	3.97043
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.681
PM7_LUMO_Energy_ev	0.913
PM7_COSMO_Area_square_ang	539.56
PM7_COSMO_Volue_cubic_ang	758.08
PM7_Electron_Affinity_ev	-0.913
PM7_Ionization_Energy_ev	9.681
PM7_Energy_Gap_ev	10.594
PM7_Global_Hardness_ev	5.297
PM7_Global_Softness_ev	0.18878610534264678
PM7_Chemical_Potential_ev	-4.384
PM7_Electronigativity_ev	4.384
PM7_Back_Donation_Energy_ev	-1.32425
PM7_Electrophilicity_ev	1.8141831225221823
OPENEYE_Name	(1~{R},3~{a}~{S},5~{a}~{R},5~{b}~{R},7~{a}~{R},9~{S},11~{a}~{R},11~{b}~{R},13~{a}~{R},13~{b}~{R})-9-(3-carboxy-3-methyl-butanoyl)oxy-1-isopropenyl-5~{a},5~{b},8,8,11~{a}-pentamethyl-1,2,3,4,5,6,7,7~{a},9,10,11,11~{b},12,13,13~{a},13~{b}-hexadecahydrocyclopenta[a]chrysene-3~{a}-carboxylic acid
SMILES	C=C(C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)OC(=O)CC(C(=O)O)(C)C)C)C(=O)O)C
Canonical_SMILES	O=C(CC(C(=O)O)(C)C)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]1([C@@H]2[C@@H](CC1)C(=C)C)C(=O)O)C)C
InChI	1/C36H56O6/c1-21(2)22-12-17-36(30(40)41)19-18-34(8)23(28(22)36)10-11-25-33(7)15-14-26(42-27(37)20-31(3,4)29(38)39)32(5,6)24(33)13-16-35(25,34)9/h22-26,28H,1,10-20H2,2-9H3,(H,38,39)(H,40,41)/f/h38,40H
InChI_3D	1S/C36H56O6/c1-21(2)22-12-17-36(30(40)41)19-18-34(8)23(28(22)36)10-11-25-33(7)15-14-26(42-27(37)20-31(3,4)29(38)39)32(5,6)24(33)13-16-35(25,34)9/h22-26,28H,1,10-20H2,2-9H3,(H,38,39)(H,40,41)/t22-,23+,24-,25+,26-,28+,33-,34+,35+,36-/m0/s1
AuxInfo	1/1/N:1,27,33,34,31,32,29,28,30,7,8,6,9,10,14,13,11,15,12,35,2,16,17,19,18,21,4,20,5,3,36,26,24,23,25,22,38,39,41,37,40,42/E:(3,4)(5,6)(38,39)(40,41)/F:1,27,33,34,31,32,29,28,30,7,8,6,9,10,14,13,11,15,12,35,2,16,17,19,18,21,4,20,5,3,36,26,24,23,25,22,38,41,39,40,37,42/E:(3,4)(5,6)/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;s7;;;s6;;s9;s10;s12;s2s6;s7;s8;s9;s16s17;s10;s3s11s12s20;s15s17;s14s18s19;s13s18s23;s19s21;s2;s23;s24;s25;s26;s26;;;s4;s5s33s34s35;d3;d4;d5;s3;s5;s4s21;s1;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s40;s41;/rC:;1,0,0;.6405,3.891,0;10.4494,.8263,0;12.7475,-1.102,0;.5865,1.2728,0;3.6691,.7431,0;4.6691,.7431,0;6.1691,3.3412,0;7.6691,.7431,0;.691,2.2673,0;2.1691,3.3412,0;5.1691,3.3412,0;6.6691,.7431,0;3.1691,3.3412,0;1.5,.866,0;3.1691,1.6092,0;5.1691,1.6092,0;6.6691,2.4752,0;2.1691,1.6092,0;8.1691,1.6092,0;1.6691,2.4752,0;3.6691,2.4752,0;6.1691,1.6092,0;4.6691,2.4752,0;7.6691,2.4752,0;1.5,-.866,0;4.1691,1.6092,0;5.6691,2.4752,0;3.7941,3.9907,0;9.3136,3.0737,0;7.3652,4.1986,0;11.3387,-1.2253,0;12.6243,.3068,0;11.2154,.1835,0;11.9815,-.4593,0;-.354,3.7864,0;10.623,1.8111,0;12.5739,-2.0869,0;1.0472,4.8045,0;13.6872,-.76,0;9.5097,.4843,0;-.25,-.433,0;-.25,.433,0;.0974,1.3767,0;.4319,.7972,0;3.1993,.5721,0;3.756,.2507,0;4.5823,.2507,0;5.139,.5721,0;6.639,3.5122,0;6.0823,3.8336,0;7.5823,.2507,0;8.139,.5721,0;.6387,2.7645,0;.191,2.2673,0;2.256,3.8336,0;1.6993,3.5122,0;5.256,3.8336,0;4.6993,3.5122,0;6.1993,.5721,0;6.756,.2507,0;3.639,3.5122,0;3.0823,3.8336,0;1.9045,.5721,0;2.9191,2.0422,0;5.4191,1.1762,0;6.9191,2.0422,0;2.3725,1.1524,0;8.5522,1.9306,0;1.933,-.616,0;1.067,-1.116,0;1.75,-1.299,0;3.7361,1.3592,0;4.4191,1.1762,0;4.6021,1.8592,0;6.1021,2.7252,0;5.2361,2.2252,0;5.4191,2.9082,0;3.3611,3.7407,0;4.2271,4.2407,0;3.5441,4.4238,0;9.1426,3.5436,0;9.4846,2.6039,0;9.7834,3.2447,0;7.8576,4.2854,0;6.8728,4.1118,0;7.2784,4.691,0;11.7217,-1.5467,0;10.9557,-.9039,0;11.0173,-1.6083,0;13.0073,-.0146,0;12.2413,.6282,0;12.9457,.6898,0;11.5368,.5665,0;10.8941,-.1995,0;.7534,5.209,0;14.0703,-1.0814,0;
Duplicates	DB06581
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06581.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06581.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06581.sdf