CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188016 (2529958)

Formula C₃₅H₅₅NO₆

MW 585.82

InChIKey ROEUBNPUSDHXHN-GEMOIWNANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 97

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 101

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 10

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 6.64

logP 6.9605

PSA 109.77

MR 164.748

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -332.21172

PM7_Total_Energy_ev -7002.45388

PM7_Electronic_Energy_ev -82751.12412

PM7_Dipole_Debye 4.53811

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.833

PM7_LUMO_Energy_ev 0.5

PM7_COSMO_Area_square_ang 554.59

PM7_COSMO_Volue_cubic_ang 753.5

PM7_Electron_Affinity_ev -0.5

PM7_Ionization_Energy_ev 9.833

PM7_Energy_Gap_ev 10.333

PM7_Global_Hardness_ev 5.1665

PM7_Global_Softness_ev 0.19355463079454177

PM7_Chemical_Potential_ev -4.6665

PM7_Electronigativity_ev 4.6665

PM7_Back_Donation_Energy_ev -1.291625

PM7_Electrophilicity_ev 2.1074443288493176

OPENEYE_Name 2-[[(1~{R},3~{a}~{S},5~{a}~{R},5~{b}~{R},7~{a}~{R},9~{R},11~{a}~{R},11~{b}~{R},13~{a}~{R},13~{b}~{S})-1-acetyl-9-butanoyloxy-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}-carbonyl]amino]acetic acid

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

Canonical_SMILES CCCC(=O)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(=O)C)C(=O)NCC(=O)O)C)C

InChI 1/C35H55NO6/c1-8-9-28(40)42-26-14-15-32(5)24(31(26,3)4)13-16-34(7)25(32)11-10-23-29-22(21(2)37)12-17-35(29,19-18-33(23,34)6)30(41)36-20-27(38)39/h22-26,29H,8-20H2,1-7H3,(H,36,41)(H,38,39)/f/h36,38H

InChI_3D 1S/C35H55NO6/c1-8-9-28(40)42-26-14-15-32(5)24(31(26,3)4)13-16-34(7)25(32)11-10-23-29-22(21(2)37)12-17-35(29,19-18-33(23,34)6)30(41)36-20-27(38)39/h22-26,29H,8-20H2,1-7H3,(H,36,41)(H,38,39)/t22-,23+,24-,25+,26+,29+,32-,33+,34+,35-/m0/s1

AuxInfo 1/1/N:32,26,30,31,28,27,29,35,33,6,7,5,8,9,13,12,10,14,11,34,1,15,16,18,17,20,4,3,19,2,25,23,22,24,21,36,37,40,41,39,38,42/E:(3,4)(38,39)/F:32,26,30,31,28,27,29,35,33,6,7,5,8,9,13,12,10,14,11,34,1,15,16,18,17,20,4,3,19,2,25,23,22,24,21,36,37,41,40,39,38,42/E:(3,4)/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;;s5;;s8;s9;s11;s1s5;s6;s7;s8;s15s16;s9;s2s10s11s19;s14s16;s13s17s18;s12s17s22;s18s20;s1;s22;s23;s24;s25;s25;;s3;s4;s32s33;s2s34;d1;d2;d3;d4;s4;s3s20;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s41;/rC:;.3595,-3.891,0;-9.4494,-.8263,0;1.1283,-6.4226,0;.4135,-1.2728,0;-2.6691,-.7431,0;-3.6691,-.7431,0;-5.1691,-3.3412,0;-6.6691,-.7431,0;.309,-2.2673,0;-1.1691,-3.3412,0;-4.1691,-3.3412,0;-5.6691,-.7431,0;-2.1691,-3.3412,0;-.5,-.866,0;-2.1691,-1.6092,0;-4.1691,-1.6092,0;-5.6691,-2.4752,0;-1.1691,-1.6092,0;-7.1691,-1.6092,0;-.6691,-2.4752,0;-2.6691,-2.4752,0;-5.1691,-1.6092,0;-3.6691,-2.4752,0;-6.6691,-2.4752,0;-.5,.866,0;-3.1691,-1.6092,0;-4.6691,-2.4752,0;-2.7941,-3.9907,0;-8.3136,-3.0737,0;-6.3652,-4.1986,0;-11.7475,1.102,0;-10.2154,-.1835,0;.5405,-5.6135,0;-10.9815,.4593,0;-.0472,-4.8045,0;1,0,0;1.354,-3.7864,0;-9.623,-1.8111,0;2.1228,-6.318,0;.7216,-7.3361,0;-8.5097,-.4843,0;.9026,-1.3767,0;.5681,-.7972,0;-2.1993,-.5721,0;-2.756,-.2507,0;-3.5823,-.2507,0;-4.139,-.5721,0;-5.639,-3.5122,0;-5.0823,-3.8336,0;-6.5823,-.2507,0;-7.139,-.5721,0;.3613,-2.7645,0;.809,-2.2673,0;-1.256,-3.8336,0;-.6993,-3.5122,0;-4.256,-3.8336,0;-3.6993,-3.5122,0;-5.1993,-.5721,0;-5.756,-.2507,0;-2.639,-3.5122,0;-2.0823,-3.8336,0;-.9045,-.5721,0;-2.4191,-2.0422,0;-4.4191,-1.1762,0;-5.9191,-2.0422,0;-1.4191,-2.0422,0;-7.5522,-1.9306,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;-2.7361,-1.3592,0;-3.4191,-1.1762,0;-3.6021,-1.8592,0;-5.1021,-2.7252,0;-4.2361,-2.2252,0;-4.4191,-2.9082,0;-2.3611,-3.7407,0;-3.2271,-4.2407,0;-2.5441,-4.4238,0;-8.1426,-3.5436,0;-8.4846,-2.6039,0;-8.7834,-3.2447,0;-6.8576,-4.2854,0;-5.8728,-4.1118,0;-6.2784,-4.691,0;-12.0689,.719,0;-11.4261,1.4851,0;-12.1306,1.4234,0;-10.5368,-.5665,0;-9.8941,.1995,0;.945,-5.3196,0;.136,-5.9074,0;-10.6601,.8423,0;-11.3029,.0762,0;-.5445,-4.8568,0;1.0155,-7.7406,0;

Duplicates CHEMBL5188016

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188016.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188016.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188016.sdf

Formula	C₃₅H₅₅NO₆
MW	585.82
InChIKey	ROEUBNPUSDHXHN-GEMOIWNANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	97
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	101
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	10
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	6.64
logP	6.9605
PSA	109.77
MR	164.748
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-332.21172
PM7_Total_Energy_ev	-7002.45388
PM7_Electronic_Energy_ev	-82751.12412
PM7_Dipole_Debye	4.53811
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.833
PM7_LUMO_Energy_ev	0.5
PM7_COSMO_Area_square_ang	554.59
PM7_COSMO_Volue_cubic_ang	753.5
PM7_Electron_Affinity_ev	-0.5
PM7_Ionization_Energy_ev	9.833
PM7_Energy_Gap_ev	10.333
PM7_Global_Hardness_ev	5.1665
PM7_Global_Softness_ev	0.19355463079454177
PM7_Chemical_Potential_ev	-4.6665
PM7_Electronigativity_ev	4.6665
PM7_Back_Donation_Energy_ev	-1.291625
PM7_Electrophilicity_ev	2.1074443288493176
OPENEYE_Name	2-[[(1~{R},3~{a}~{S},5~{a}~{R},5~{b}~{R},7~{a}~{R},9~{R},11~{a}~{R},11~{b}~{R},13~{a}~{R},13~{b}~{S})-1-acetyl-9-butanoyloxy-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}-carbonyl]amino]acetic acid
SMILES	C(=O)(C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)OC(=O)CCC)C)C(=O)NCC(=O)O)C
Canonical_SMILES	CCCC(=O)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(=O)C)C(=O)NCC(=O)O)C)C
InChI	1/C35H55NO6/c1-8-9-28(40)42-26-14-15-32(5)24(31(26,3)4)13-16-34(7)25(32)11-10-23-29-22(21(2)37)12-17-35(29,19-18-33(23,34)6)30(41)36-20-27(38)39/h22-26,29H,8-20H2,1-7H3,(H,36,41)(H,38,39)/f/h36,38H
InChI_3D	1S/C35H55NO6/c1-8-9-28(40)42-26-14-15-32(5)24(31(26,3)4)13-16-34(7)25(32)11-10-23-29-22(21(2)37)12-17-35(29,19-18-33(23,34)6)30(41)36-20-27(38)39/h22-26,29H,8-20H2,1-7H3,(H,36,41)(H,38,39)/t22-,23+,24-,25+,26+,29+,32-,33+,34+,35-/m0/s1
AuxInfo	1/1/N:32,26,30,31,28,27,29,35,33,6,7,5,8,9,13,12,10,14,11,34,1,15,16,18,17,20,4,3,19,2,25,23,22,24,21,36,37,40,41,39,38,42/E:(3,4)(38,39)/F:32,26,30,31,28,27,29,35,33,6,7,5,8,9,13,12,10,14,11,34,1,15,16,18,17,20,4,3,19,2,25,23,22,24,21,36,37,41,40,39,38,42/E:(3,4)/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;;s5;;s8;s9;s11;s1s5;s6;s7;s8;s15s16;s9;s2s10s11s19;s14s16;s13s17s18;s12s17s22;s18s20;s1;s22;s23;s24;s25;s25;;s3;s4;s32s33;s2s34;d1;d2;d3;d4;s4;s3s20;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s41;/rC:;.3595,-3.891,0;-9.4494,-.8263,0;1.1283,-6.4226,0;.4135,-1.2728,0;-2.6691,-.7431,0;-3.6691,-.7431,0;-5.1691,-3.3412,0;-6.6691,-.7431,0;.309,-2.2673,0;-1.1691,-3.3412,0;-4.1691,-3.3412,0;-5.6691,-.7431,0;-2.1691,-3.3412,0;-.5,-.866,0;-2.1691,-1.6092,0;-4.1691,-1.6092,0;-5.6691,-2.4752,0;-1.1691,-1.6092,0;-7.1691,-1.6092,0;-.6691,-2.4752,0;-2.6691,-2.4752,0;-5.1691,-1.6092,0;-3.6691,-2.4752,0;-6.6691,-2.4752,0;-.5,.866,0;-3.1691,-1.6092,0;-4.6691,-2.4752,0;-2.7941,-3.9907,0;-8.3136,-3.0737,0;-6.3652,-4.1986,0;-11.7475,1.102,0;-10.2154,-.1835,0;.5405,-5.6135,0;-10.9815,.4593,0;-.0472,-4.8045,0;1,0,0;1.354,-3.7864,0;-9.623,-1.8111,0;2.1228,-6.318,0;.7216,-7.3361,0;-8.5097,-.4843,0;.9026,-1.3767,0;.5681,-.7972,0;-2.1993,-.5721,0;-2.756,-.2507,0;-3.5823,-.2507,0;-4.139,-.5721,0;-5.639,-3.5122,0;-5.0823,-3.8336,0;-6.5823,-.2507,0;-7.139,-.5721,0;.3613,-2.7645,0;.809,-2.2673,0;-1.256,-3.8336,0;-.6993,-3.5122,0;-4.256,-3.8336,0;-3.6993,-3.5122,0;-5.1993,-.5721,0;-5.756,-.2507,0;-2.639,-3.5122,0;-2.0823,-3.8336,0;-.9045,-.5721,0;-2.4191,-2.0422,0;-4.4191,-1.1762,0;-5.9191,-2.0422,0;-1.4191,-2.0422,0;-7.5522,-1.9306,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;-2.7361,-1.3592,0;-3.4191,-1.1762,0;-3.6021,-1.8592,0;-5.1021,-2.7252,0;-4.2361,-2.2252,0;-4.4191,-2.9082,0;-2.3611,-3.7407,0;-3.2271,-4.2407,0;-2.5441,-4.4238,0;-8.1426,-3.5436,0;-8.4846,-2.6039,0;-8.7834,-3.2447,0;-6.8576,-4.2854,0;-5.8728,-4.1118,0;-6.2784,-4.691,0;-12.0689,.719,0;-11.4261,1.4851,0;-12.1306,1.4234,0;-10.5368,-.5665,0;-9.8941,.1995,0;.945,-5.3196,0;.136,-5.9074,0;-10.6601,.8423,0;-11.3029,.0762,0;-.5445,-4.8568,0;1.0155,-7.7406,0;
Duplicates	CHEMBL5188016
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188016.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188016.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188016.sdf