CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189217 (2531278)

Formula C₃₇H₅₅NO₃

MW 561.85

InChIKey DMQMVOFAKVRQLL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 96

Number_Heavy_Atoms 41

Number_Rings 6

Number_Bonds 101

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 4

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 7.37

logP 7.6141

PSA 76.48

MR 171.875

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -153.21152

PM7_Total_Energy_ev -6360.43575

PM7_Electronic_Energy_ev -74655.28153

PM7_Dipole_Debye 3.0566

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.862

PM7_LUMO_Energy_ev 0.268

PM7_COSMO_Area_square_ang 557.32

PM7_COSMO_Volue_cubic_ang 736.16

PM7_Electron_Affinity_ev -0.268

PM7_Ionization_Energy_ev 7.862

PM7_Energy_Gap_ev 8.13

PM7_Global_Hardness_ev 4.065

PM7_Global_Softness_ev 0.24600246002460024

PM7_Chemical_Potential_ev -3.797

PM7_Electronigativity_ev 3.797

PM7_Back_Donation_Energy_ev -1.01625

PM7_Electrophilicity_ev 1.7733344403444034

OPENEYE_Name (3~{R},6~{R})-6-[(1~{R},2~{R},3~{R},5~{R},6~{R},9~{S},10~{S})-3-hydroxy-2,5,9,14,14,20-hexamethyl-16-azahexacyclo[11.11.0.0^{2,10}.0^{5,9}.0^{15,23}.0^{17,22}]tetracosa-12,15(23),17(22),18,20-pentaen-6-yl]-2-methyl-heptane-2,3-diol

SMILES c1cc2c(cc1C)c3c([nH]2)C(C4=CCC5C6(CCC(C6(CC(C5(C4C3)C)O)C)C(C)CCC(C(C)(C)O)O)C)(C)C

Canonical_SMILES Cc1ccc2c(c1)c1C[C@@H]3C(=CC[C@@H]4[C@@]3(C)[C@H](O)C[C@]3([C@@]4(C)CC[C@@H]3[C@@H](CC[C@H](C(O)(C)C)O)C)C)C(c1[nH]2)(C)C

InChI 1/C37H55NO3/c1-21-10-13-28-23(18-21)24-19-27-26(33(3,4)32(24)38-28)12-14-29-35(7)17-16-25(22(2)11-15-30(39)34(5,6)41)36(35,8)20-31(40)37(27,29)9/h10,12-13,18,22,25,27,29-31,38-41H,11,14-17,19-20H2,1-9H3

InChI_3D 1S/C37H55NO3/c1-21-10-13-28-23(18-21)24-19-27-26(33(3,4)32(24)38-28)12-14-29-35(7)17-16-25(22(2)11-15-30(39)34(5,6)41)36(35,8)20-31(40)37(27,29)9/h10,12-13,18,22,25,27,29-31,38-41H,11,14-17,19-20H2,1-9H3/t22-,25-,27-,29+,30-,31-,35+,36-,37+/m1/s1

AuxInfo 1/0/N:24,30,25,26,31,32,27,28,29,1,33,9,2,12,34,13,14,3,11,15,6,35,4,5,18,10,16,7,17,36,19,8,20,37,21,22,23,38,40,39,41/E:(3,4)(5,6)/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s4;s1d3;s2d4;d5;;d9;s5;s9;;s13;;s10s11;s12;s13;s15;s8s10;s14s17;s15s18s21;s16s17s19;s6;s20;s20;s21;s22;s23;;;;;s33;s18s30s33;s34;s31s32s36;s7s8;s19;s36;s37;s1;s2;s3;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s24;s24;s24;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;s36;s38;s39;s40;s41;/rC:;-.5,.866,0;1.5,.866,0;1,1.7321,0;1.309,2.6831,0;1,0,0;0,1.7321,0;.5,3.2709,0;1.6226,5.6667,0;1.5181,4.6722,0;2.2226,3.0898,0;2.5361,6.0734,0;5.5677,6.8434,0;4.5677,6.8434,0;4.9632,4.3101,0;2.3271,4.0844,0;3.3452,5.4856,0;5.8767,5.8924,0;4.0497,3.9033,0;.6045,4.2654,0;4.2587,5.8924,0;5.0677,5.3046,0;3.2406,4.4911,0;1.5,-.866,0;-1.1412,4.1433,0;.3626,5.2357,0;4.1542,4.8978,0;6.5833,4.4296,0;2.4316,5.0789,0;8.389,7.0109,0;10.0159,3.3567,0;9.5091,2.0364,0;7.8822,5.6906,0;8.2889,4.7771,0;7.4755,6.6041,0;8.6957,3.8635,0;9.1024,2.95,0;-.309,2.6831,0;5.0282,2.4525,0;9.6092,4.2702,0;8.1888,2.5432,0;-.25,-.433,0;-1,.866,0;2,.866,0;1.2181,5.9606,0;2.7213,3.1247,0;2.3435,2.6047,0;2.2566,6.4879,0;2.8958,6.4207,0;5.5155,7.3407,0;6.0568,6.9474,0;4.0787,6.9474,0;4.62,7.3407,0;5.462,4.3449,0;5.0842,3.8249,0;1.8703,3.881,0;3.3974,5.9829,0;6.1267,5.4593,0;3.69,3.556,0;1.933,-.616,0;1.067,-1.116,0;1.75,-1.299,0;-1.1063,3.6446,0;-1.1761,4.6421,0;-1.64,4.1085,0;-.1225,5.1147,0;.8478,5.3567,0;.2416,5.7209,0;4.6514,4.8456,0;3.6569,4.9501,0;4.1019,4.4006,0;6.8333,4.8626,0;6.3333,3.9966,0;7.0163,4.1796,0;2.1377,4.6744,0;2.7255,5.4834,0;2.0271,5.3728,0;8.1856,7.4677,0;8.5924,6.5541,0;8.8458,7.2142,0;10.2193,2.8999,0;9.8126,3.8135,0;10.4727,3.5601,0;9.9659,2.2398,0;9.0524,1.833,0;9.7125,1.5796,0;7.4254,5.4872,0;8.339,5.894,0;8.7457,4.9804,0;7.8321,4.5737,0;7.2721,7.0609,0;8.2389,3.6601,0;-.7845,2.8376,0;4.8091,2.0031,0;9.6615,4.7675,0;8.1366,2.046,0;

Duplicates CHEMBL5189217

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189217.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189217.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189217.sdf

Formula	C₃₇H₅₅NO₃
MW	561.85
InChIKey	DMQMVOFAKVRQLL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	96
Number_Heavy_Atoms	41
Number_Rings	6
Number_Bonds	101
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	4
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	7.37
logP	7.6141
PSA	76.48
MR	171.875
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-153.21152
PM7_Total_Energy_ev	-6360.43575
PM7_Electronic_Energy_ev	-74655.28153
PM7_Dipole_Debye	3.0566
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.862
PM7_LUMO_Energy_ev	0.268
PM7_COSMO_Area_square_ang	557.32
PM7_COSMO_Volue_cubic_ang	736.16
PM7_Electron_Affinity_ev	-0.268
PM7_Ionization_Energy_ev	7.862
PM7_Energy_Gap_ev	8.13
PM7_Global_Hardness_ev	4.065
PM7_Global_Softness_ev	0.24600246002460024
PM7_Chemical_Potential_ev	-3.797
PM7_Electronigativity_ev	3.797
PM7_Back_Donation_Energy_ev	-1.01625
PM7_Electrophilicity_ev	1.7733344403444034
OPENEYE_Name	(3~{R},6~{R})-6-[(1~{R},2~{R},3~{R},5~{R},6~{R},9~{S},10~{S})-3-hydroxy-2,5,9,14,14,20-hexamethyl-16-azahexacyclo[11.11.0.0^{2,10}.0^{5,9}.0^{15,23}.0^{17,22}]tetracosa-12,15(23),17(22),18,20-pentaen-6-yl]-2-methyl-heptane-2,3-diol
SMILES	c1cc2c(cc1C)c3c([nH]2)C(C4=CCC5C6(CCC(C6(CC(C5(C4C3)C)O)C)C(C)CCC(C(C)(C)O)O)C)(C)C
Canonical_SMILES	Cc1ccc2c(c1)c1C[C@@H]3C(=CC[C@@H]4[C@@]3(C)[C@H](O)C[C@]3([C@@]4(C)CC[C@@H]3[C@@H](CC[C@H](C(O)(C)C)O)C)C)C(c1[nH]2)(C)C
InChI	1/C37H55NO3/c1-21-10-13-28-23(18-21)24-19-27-26(33(3,4)32(24)38-28)12-14-29-35(7)17-16-25(22(2)11-15-30(39)34(5,6)41)36(35,8)20-31(40)37(27,29)9/h10,12-13,18,22,25,27,29-31,38-41H,11,14-17,19-20H2,1-9H3
InChI_3D	1S/C37H55NO3/c1-21-10-13-28-23(18-21)24-19-27-26(33(3,4)32(24)38-28)12-14-29-35(7)17-16-25(22(2)11-15-30(39)34(5,6)41)36(35,8)20-31(40)37(27,29)9/h10,12-13,18,22,25,27,29-31,38-41H,11,14-17,19-20H2,1-9H3/t22-,25-,27-,29+,30-,31-,35+,36-,37+/m1/s1
AuxInfo	1/0/N:24,30,25,26,31,32,27,28,29,1,33,9,2,12,34,13,14,3,11,15,6,35,4,5,18,10,16,7,17,36,19,8,20,37,21,22,23,38,40,39,41/E:(3,4)(5,6)/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s4;s1d3;s2d4;d5;;d9;s5;s9;;s13;;s10s11;s12;s13;s15;s8s10;s14s17;s15s18s21;s16s17s19;s6;s20;s20;s21;s22;s23;;;;;s33;s18s30s33;s34;s31s32s36;s7s8;s19;s36;s37;s1;s2;s3;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s24;s24;s24;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;s36;s38;s39;s40;s41;/rC:;-.5,.866,0;1.5,.866,0;1,1.7321,0;1.309,2.6831,0;1,0,0;0,1.7321,0;.5,3.2709,0;1.6226,5.6667,0;1.5181,4.6722,0;2.2226,3.0898,0;2.5361,6.0734,0;5.5677,6.8434,0;4.5677,6.8434,0;4.9632,4.3101,0;2.3271,4.0844,0;3.3452,5.4856,0;5.8767,5.8924,0;4.0497,3.9033,0;.6045,4.2654,0;4.2587,5.8924,0;5.0677,5.3046,0;3.2406,4.4911,0;1.5,-.866,0;-1.1412,4.1433,0;.3626,5.2357,0;4.1542,4.8978,0;6.5833,4.4296,0;2.4316,5.0789,0;8.389,7.0109,0;10.0159,3.3567,0;9.5091,2.0364,0;7.8822,5.6906,0;8.2889,4.7771,0;7.4755,6.6041,0;8.6957,3.8635,0;9.1024,2.95,0;-.309,2.6831,0;5.0282,2.4525,0;9.6092,4.2702,0;8.1888,2.5432,0;-.25,-.433,0;-1,.866,0;2,.866,0;1.2181,5.9606,0;2.7213,3.1247,0;2.3435,2.6047,0;2.2566,6.4879,0;2.8958,6.4207,0;5.5155,7.3407,0;6.0568,6.9474,0;4.0787,6.9474,0;4.62,7.3407,0;5.462,4.3449,0;5.0842,3.8249,0;1.8703,3.881,0;3.3974,5.9829,0;6.1267,5.4593,0;3.69,3.556,0;1.933,-.616,0;1.067,-1.116,0;1.75,-1.299,0;-1.1063,3.6446,0;-1.1761,4.6421,0;-1.64,4.1085,0;-.1225,5.1147,0;.8478,5.3567,0;.2416,5.7209,0;4.6514,4.8456,0;3.6569,4.9501,0;4.1019,4.4006,0;6.8333,4.8626,0;6.3333,3.9966,0;7.0163,4.1796,0;2.1377,4.6744,0;2.7255,5.4834,0;2.0271,5.3728,0;8.1856,7.4677,0;8.5924,6.5541,0;8.8458,7.2142,0;10.2193,2.8999,0;9.8126,3.8135,0;10.4727,3.5601,0;9.9659,2.2398,0;9.0524,1.833,0;9.7125,1.5796,0;7.4254,5.4872,0;8.339,5.894,0;8.7457,4.9804,0;7.8321,4.5737,0;7.2721,7.0609,0;8.2389,3.6601,0;-.7845,2.8376,0;4.8091,2.0031,0;9.6615,4.7675,0;8.1366,2.046,0;
Duplicates	CHEMBL5189217
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189217.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189217.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189217.sdf