CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190085 (2532262)

Formula C₃₄H₅₅NO₄

MW 541.81

InChIKey CHWOBJLYGHLCFO-QQYWGXKINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 94

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 98

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 10

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 8.42

logP 8.6227

PSA 75.63

MR 159.456

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -240.31872

PM7_Total_Energy_ev -6288.38714

PM7_Electronic_Energy_ev -74778.17263

PM7_Dipole_Debye 2.47214

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.633

PM7_LUMO_Energy_ev 1.022

PM7_COSMO_Area_square_ang 521.49

PM7_COSMO_Volue_cubic_ang 713.91

PM7_Electron_Affinity_ev -1.022

PM7_Ionization_Energy_ev 9.633

PM7_Energy_Gap_ev 10.655

PM7_Global_Hardness_ev 5.3275

PM7_Global_Softness_ev 0.18770530267480057

PM7_Chemical_Potential_ev -4.3055

PM7_Electronigativity_ev 4.3055

PM7_Back_Donation_Energy_ev -1.331875

PM7_Electrophilicity_ev 1.7397775926794932

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})-1-isopropenyl-9-(isopropylcarbamoyloxy)-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)NC(C)C)C)C(=O)O)C

Canonical_SMILES CC(NC(=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(=C)C)C(=O)O)C)C)C

InChI 1/C34H55NO4/c1-20(2)22-12-17-34(28(36)37)19-18-32(8)23(27(22)34)10-11-25-31(7)15-14-26(39-29(38)35-21(3)4)30(5,6)24(31)13-16-33(25,32)9/h21-27H,1,10-19H2,2-9H3,(H,35,38)(H,36,37)/f/h35-36H

InChI_3D 1S/C34H55NO4/c1-20(2)22-12-17-34(28(36)37)19-18-32(8)23(27(22)34)10-11-25-31(7)15-14-26(39-29(38)35-21(3)4)30(5,6)24(31)13-16-33(25,32)9/h21-27H,1,10-19H2,2-9H3,(H,35,38)(H,36,37)/t22-,23+,24-,25+,26-,27+,31-,32+,33+,34-/m0/s1

AuxInfo 1/1/N:1,26,32,33,30,31,28,27,29,6,7,5,8,9,13,12,10,14,11,2,34,15,16,18,17,20,19,3,4,25,23,22,24,21,35,36,38,37,39/E:(3,4)(5,6)(36,37)/F:1,26,32,33,30,31,28,27,29,6,7,5,8,9,13,12,10,14,11,2,34,15,16,18,17,20,19,3,4,25,23,22,24,21,35,38,36,37,39/E:(3,4)(5,6)/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s6;;;s5;;s8;s9;s11;s2s5;s6;s7;s8;s15s16;s9;s3s10s11s19;s14s16;s13s17s18;s12s17s22;s18s20;s2;s22;s23;s24;s25;s25;;;s32s33;s4s34;d3;d4;s3;s4s20;s1;s1;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;s33;s34;s35;s38;/rC:;1,0,0;.6405,3.891,0;9.3361,-.5005,0;.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;11.3838,-1.741,0;10.6998,.1384,0;11.0418,-.8013,0;10.1021,-1.1433,0;-.354,3.7864,0;8.3964,-.8425,0;1.0472,4.8045,0;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;11.8537,-1.57,0;10.914,-1.912,0;11.5548,-2.2108,0;10.2299,-.0326,0;11.1696,.3094,0;10.5288,.6083,0;11.5116,-.6303,0;10.0153,-1.6357,0;.7534,5.209,0;

Duplicates CHEMBL5190085

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190085.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190085.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190085.sdf

Formula	C₃₄H₅₅NO₄
MW	541.81
InChIKey	CHWOBJLYGHLCFO-QQYWGXKINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	94
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	98
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	10
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	8.42
logP	8.6227
PSA	75.63
MR	159.456
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-240.31872
PM7_Total_Energy_ev	-6288.38714
PM7_Electronic_Energy_ev	-74778.17263
PM7_Dipole_Debye	2.47214
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.633
PM7_LUMO_Energy_ev	1.022
PM7_COSMO_Area_square_ang	521.49
PM7_COSMO_Volue_cubic_ang	713.91
PM7_Electron_Affinity_ev	-1.022
PM7_Ionization_Energy_ev	9.633
PM7_Energy_Gap_ev	10.655
PM7_Global_Hardness_ev	5.3275
PM7_Global_Softness_ev	0.18770530267480057
PM7_Chemical_Potential_ev	-4.3055
PM7_Electronigativity_ev	4.3055
PM7_Back_Donation_Energy_ev	-1.331875
PM7_Electrophilicity_ev	1.7397775926794932
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})-1-isopropenyl-9-(isopropylcarbamoyloxy)-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)NC(C)C)C)C(=O)O)C
Canonical_SMILES	CC(NC(=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(=C)C)C(=O)O)C)C)C
InChI	1/C34H55NO4/c1-20(2)22-12-17-34(28(36)37)19-18-32(8)23(27(22)34)10-11-25-31(7)15-14-26(39-29(38)35-21(3)4)30(5,6)24(31)13-16-33(25,32)9/h21-27H,1,10-19H2,2-9H3,(H,35,38)(H,36,37)/f/h35-36H
InChI_3D	1S/C34H55NO4/c1-20(2)22-12-17-34(28(36)37)19-18-32(8)23(27(22)34)10-11-25-31(7)15-14-26(39-29(38)35-21(3)4)30(5,6)24(31)13-16-33(25,32)9/h21-27H,1,10-19H2,2-9H3,(H,35,38)(H,36,37)/t22-,23+,24-,25+,26-,27+,31-,32+,33+,34-/m0/s1
AuxInfo	1/1/N:1,26,32,33,30,31,28,27,29,6,7,5,8,9,13,12,10,14,11,2,34,15,16,18,17,20,19,3,4,25,23,22,24,21,35,36,38,37,39/E:(3,4)(5,6)(36,37)/F:1,26,32,33,30,31,28,27,29,6,7,5,8,9,13,12,10,14,11,2,34,15,16,18,17,20,19,3,4,25,23,22,24,21,35,38,36,37,39/E:(3,4)(5,6)/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s6;;;s5;;s8;s9;s11;s2s5;s6;s7;s8;s15s16;s9;s3s10s11s19;s14s16;s13s17s18;s12s17s22;s18s20;s2;s22;s23;s24;s25;s25;;;s32s33;s4s34;d3;d4;s3;s4s20;s1;s1;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;s33;s34;s35;s38;/rC:;1,0,0;.6405,3.891,0;9.3361,-.5005,0;.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;11.3838,-1.741,0;10.6998,.1384,0;11.0418,-.8013,0;10.1021,-1.1433,0;-.354,3.7864,0;8.3964,-.8425,0;1.0472,4.8045,0;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;11.8537,-1.57,0;10.914,-1.912,0;11.5548,-2.2108,0;10.2299,-.0326,0;11.1696,.3094,0;10.5288,.6083,0;11.5116,-.6303,0;10.0153,-1.6357,0;.7534,5.209,0;
Duplicates	CHEMBL5190085
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190085.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190085.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190085.sdf