CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192505 (2534890)

Formula C₃₆H₆₀N₂O₅

MW 600.88

InChIKey APIHQWPMELKMEY-LHJOIZJHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 103

Number_Heavy_Atoms 43

Number_Rings 5

Number_Bonds 107

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 10

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 8.12

logP 8.3538

PSA 104.73

MR 172.843

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -301.41413

PM7_Total_Energy_ev -7083.88553

PM7_Electronic_Energy_ev -86023.67824

PM7_Dipole_Debye 1.87226

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.461

PM7_LUMO_Energy_ev 0.587

PM7_COSMO_Area_square_ang 582.88

PM7_COSMO_Volue_cubic_ang 790.42

PM7_Electron_Affinity_ev -0.587

PM7_Ionization_Energy_ev 9.461

PM7_Energy_Gap_ev 10.048

PM7_Global_Hardness_ev 5.024

PM7_Global_Softness_ev 0.19904458598726116

PM7_Chemical_Potential_ev -4.437

PM7_Electronigativity_ev 4.437

PM7_Back_Donation_Energy_ev -1.256

PM7_Electrophilicity_ev 1.9592922969745223

OPENEYE_Name 2-[[(1~{S},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}~{R})-9-butanoyloxy-1-isopropyl-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]chrysen-3~{a}-yl]carbamoylamino]acetic acid

SMILES C(=O)(CCC)OC1CCC2(C3CCC4C5C(CCC5(CCC4(C3(CCC2C1(C)C)C)C)NC(=O)NCC(=O)O)C(C)C)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(C)C)NC(=O)NCC(=O)O)C)C

InChI 1/C36H60N2O5/c1-9-10-29(41)43-27-15-16-33(6)25(32(27,4)5)14-17-35(8)26(33)12-11-24-30-23(22(2)3)13-18-36(30,20-19-34(24,35)7)38-31(42)37-21-28(39)40/h22-27,30H,9-21H2,1-8H3,(H,39,40)(H2,37,38,42)/f/h37-39H

InChI_3D 1S/C36H60N2O5/c1-9-10-29(41)43-27-15-16-33(6)25(32(27,4)5)14-17-35(8)26(33)12-11-24-30-23(22(2)3)13-18-36(30,20-19-34(24,35)7)38-31(42)37-21-28(39)40/h22-27,30H,9-21H2,1-8H3,(H,39,40)(H2,37,38,42)/t23-,24+,25-,26+,27+,30+,33-,34+,35+,36-/m0/s1

AuxInfo 1/1/N:30,31,32,28,29,26,25,27,35,33,4,5,7,6,8,10,9,12,11,13,34,36,18,14,16,15,19,2,1,17,3,24,21,20,22,23,38,37,40,42,39,41,43/E:(2,3)(4,5)(39,40)/F:30,31,32,28,29,26,25,27,35,33,4,5,7,6,8,10,9,12,11,13,34,36,18,14,16,15,19,2,1,17,3,24,21,20,22,23,38,37,42,40,39,41,43/E:(2,3)(4,5)/rA:103cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;;s6;s8;;s7;s11;s4;s5;s6;s14;s7s17;s8;s11s14;s10s15s16;s9s15s20;s12s13s17;s16s19;s20;s21;s22;s24;s24;;;;s1;s2;s30s33;s18s31s32;s3s23;s3s34;d1;d2;d3;s2;s1s19;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s25;s25;s25;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;s37;s38;s42;/rC:;4.5454,9.5361,0;1.9101,9.3006,0;-1.6343,6.0133,0;-1.4606,5.0285,0;1.3584,4.0024,0;-1.648,9.1411,0;-.9397,2.0741,0;1.1848,4.9872,0;-1.1133,3.0589,0;.8375,6.9569,0;-.6504,9.2109,0;.6639,7.9417,0;-.8682,6.6561,0;-.5209,4.6865,0;.5924,3.3596,0;-1.0419,7.6409,0;-1.8899,8.1708,0;0,1.7321,0;.0715,6.3141,0;-.3473,3.7017,0;.2451,5.3293,0;-.2758,8.2837,0;.766,2.3748,0;-.6946,5.6713,0;-.1736,2.7169,0;.4187,4.3445,0;1.266,1.5088,0;2.4105,2.9734,0;-1.5,-2.5981,0;-3.8764,7.8297,0;-4.4741,9.1114,0;-.5,-.866,0;3.5751,9.778,0;-1,-1.7321,0;-3.5344,8.7694,0;.9398,9.5425,0;2.6048,10.0199,0;1,0,0;4.821,8.5748,0;2.1857,8.3393,0;5.24,10.2554,0;-.5,.866,0;-1.8843,6.4463,0;-2.1041,5.8423,0;-1.9606,5.0285,0;-1.5475,4.5361,0;1.6084,3.5694,0;1.8283,4.1734,0;-1.6306,9.6408,0;-2.1431,9.2107,0;-1.4397,2.0741,0;-1.0265,1.5817,0;1.6848,4.9872,0;1.2716,5.4796,0;-1.3633,3.4919,0;-1.5832,2.8879,0;1.0875,6.5238,0;1.3073,7.1279,0;-.1698,9.3487,0;-.7373,9.7033,0;1.1639,7.9417,0;.7507,8.4341,0;-1.3381,6.8271,0;-.904,4.3651,0;.2094,3.0383,0;-.572,7.4699,0;-2.1091,7.7214,0;.383,1.4107,0;-1.016,6.0543,0;-1.0776,5.3499,0;-.3732,5.2883,0;-.6661,2.63,0;.3188,2.8037,0;-.0868,2.2245,0;.9111,4.4313,0;.5056,3.852,0;-.0737,4.2576,0;1.699,1.7588,0;.833,1.2588,0;1.516,1.0758,0;2.5815,2.5035,0;2.8803,3.1444,0;2.2395,3.4432,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;-3.4066,7.6587,0;-4.3463,8.0007,0;-4.0474,7.3598,0;-4.3031,9.5812,0;-4.6451,8.6415,0;-4.9439,9.2824,0;-.067,-1.116,0;-.933,-.616,0;3.4541,9.2929,0;3.696,10.2632,0;-1.433,-1.4821,0;-.567,-1.9821,0;-3.3634,9.2392,0;.802,10.0232,0;2.467,10.5006,0;5.7252,10.1345,0;

Duplicates CHEMBL5192505

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192505.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192505.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192505.sdf

Formula	C₃₆H₆₀N₂O₅
MW	600.88
InChIKey	APIHQWPMELKMEY-LHJOIZJHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	103
Number_Heavy_Atoms	43
Number_Rings	5
Number_Bonds	107
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	10
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	8.12
logP	8.3538
PSA	104.73
MR	172.843
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-301.41413
PM7_Total_Energy_ev	-7083.88553
PM7_Electronic_Energy_ev	-86023.67824
PM7_Dipole_Debye	1.87226
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.461
PM7_LUMO_Energy_ev	0.587
PM7_COSMO_Area_square_ang	582.88
PM7_COSMO_Volue_cubic_ang	790.42
PM7_Electron_Affinity_ev	-0.587
PM7_Ionization_Energy_ev	9.461
PM7_Energy_Gap_ev	10.048
PM7_Global_Hardness_ev	5.024
PM7_Global_Softness_ev	0.19904458598726116
PM7_Chemical_Potential_ev	-4.437
PM7_Electronigativity_ev	4.437
PM7_Back_Donation_Energy_ev	-1.256
PM7_Electrophilicity_ev	1.9592922969745223
OPENEYE_Name	2-[[(1~{S},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}~{R})-9-butanoyloxy-1-isopropyl-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]chrysen-3~{a}-yl]carbamoylamino]acetic acid
SMILES	C(=O)(CCC)OC1CCC2(C3CCC4C5C(CCC5(CCC4(C3(CCC2C1(C)C)C)C)NC(=O)NCC(=O)O)C(C)C)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(C)C)NC(=O)NCC(=O)O)C)C
InChI	1/C36H60N2O5/c1-9-10-29(41)43-27-15-16-33(6)25(32(27,4)5)14-17-35(8)26(33)12-11-24-30-23(22(2)3)13-18-36(30,20-19-34(24,35)7)38-31(42)37-21-28(39)40/h22-27,30H,9-21H2,1-8H3,(H,39,40)(H2,37,38,42)/f/h37-39H
InChI_3D	1S/C36H60N2O5/c1-9-10-29(41)43-27-15-16-33(6)25(32(27,4)5)14-17-35(8)26(33)12-11-24-30-23(22(2)3)13-18-36(30,20-19-34(24,35)7)38-31(42)37-21-28(39)40/h22-27,30H,9-21H2,1-8H3,(H,39,40)(H2,37,38,42)/t23-,24+,25-,26+,27+,30+,33-,34+,35+,36-/m0/s1
AuxInfo	1/1/N:30,31,32,28,29,26,25,27,35,33,4,5,7,6,8,10,9,12,11,13,34,36,18,14,16,15,19,2,1,17,3,24,21,20,22,23,38,37,40,42,39,41,43/E:(2,3)(4,5)(39,40)/F:30,31,32,28,29,26,25,27,35,33,4,5,7,6,8,10,9,12,11,13,34,36,18,14,16,15,19,2,1,17,3,24,21,20,22,23,38,37,42,40,39,41,43/E:(2,3)(4,5)/rA:103cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;;s6;s8;;s7;s11;s4;s5;s6;s14;s7s17;s8;s11s14;s10s15s16;s9s15s20;s12s13s17;s16s19;s20;s21;s22;s24;s24;;;;s1;s2;s30s33;s18s31s32;s3s23;s3s34;d1;d2;d3;s2;s1s19;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s25;s25;s25;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;s37;s38;s42;/rC:;4.5454,9.5361,0;1.9101,9.3006,0;-1.6343,6.0133,0;-1.4606,5.0285,0;1.3584,4.0024,0;-1.648,9.1411,0;-.9397,2.0741,0;1.1848,4.9872,0;-1.1133,3.0589,0;.8375,6.9569,0;-.6504,9.2109,0;.6639,7.9417,0;-.8682,6.6561,0;-.5209,4.6865,0;.5924,3.3596,0;-1.0419,7.6409,0;-1.8899,8.1708,0;0,1.7321,0;.0715,6.3141,0;-.3473,3.7017,0;.2451,5.3293,0;-.2758,8.2837,0;.766,2.3748,0;-.6946,5.6713,0;-.1736,2.7169,0;.4187,4.3445,0;1.266,1.5088,0;2.4105,2.9734,0;-1.5,-2.5981,0;-3.8764,7.8297,0;-4.4741,9.1114,0;-.5,-.866,0;3.5751,9.778,0;-1,-1.7321,0;-3.5344,8.7694,0;.9398,9.5425,0;2.6048,10.0199,0;1,0,0;4.821,8.5748,0;2.1857,8.3393,0;5.24,10.2554,0;-.5,.866,0;-1.8843,6.4463,0;-2.1041,5.8423,0;-1.9606,5.0285,0;-1.5475,4.5361,0;1.6084,3.5694,0;1.8283,4.1734,0;-1.6306,9.6408,0;-2.1431,9.2107,0;-1.4397,2.0741,0;-1.0265,1.5817,0;1.6848,4.9872,0;1.2716,5.4796,0;-1.3633,3.4919,0;-1.5832,2.8879,0;1.0875,6.5238,0;1.3073,7.1279,0;-.1698,9.3487,0;-.7373,9.7033,0;1.1639,7.9417,0;.7507,8.4341,0;-1.3381,6.8271,0;-.904,4.3651,0;.2094,3.0383,0;-.572,7.4699,0;-2.1091,7.7214,0;.383,1.4107,0;-1.016,6.0543,0;-1.0776,5.3499,0;-.3732,5.2883,0;-.6661,2.63,0;.3188,2.8037,0;-.0868,2.2245,0;.9111,4.4313,0;.5056,3.852,0;-.0737,4.2576,0;1.699,1.7588,0;.833,1.2588,0;1.516,1.0758,0;2.5815,2.5035,0;2.8803,3.1444,0;2.2395,3.4432,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;-3.4066,7.6587,0;-4.3463,8.0007,0;-4.0474,7.3598,0;-4.3031,9.5812,0;-4.6451,8.6415,0;-4.9439,9.2824,0;-.067,-1.116,0;-.933,-.616,0;3.4541,9.2929,0;3.696,10.2632,0;-1.433,-1.4821,0;-.567,-1.9821,0;-3.3634,9.2392,0;.802,10.0232,0;2.467,10.5006,0;5.7252,10.1345,0;
Duplicates	CHEMBL5192505
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192505.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192505.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192505.sdf