CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197500 (2540370)

Formula C₃₇H₅₃NO₃

MW 559.83

InChIKey BCZYCHKSBTWVMC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 94

Number_Heavy_Atoms 41

Number_Rings 6

Number_Bonds 99

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 7.09

logP 7.3726

PSA 73.58

MR 170.353

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -139.06103

PM7_Total_Energy_ev -6333.17141

PM7_Electronic_Energy_ev -73718.13483

PM7_Dipole_Debye 3.82758

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.784

PM7_LUMO_Energy_ev -0.704

PM7_COSMO_Area_square_ang 551.86

PM7_COSMO_Volue_cubic_ang 730.45

PM7_Electron_Affinity_ev 0.704

PM7_Ionization_Energy_ev 8.784

PM7_Energy_Gap_ev 8.08

PM7_Global_Hardness_ev 4.04

PM7_Global_Softness_ev 0.24752475247524752

PM7_Chemical_Potential_ev -4.744

PM7_Electronigativity_ev 4.744

PM7_Back_Donation_Energy_ev -1.01

PM7_Electrophilicity_ev 2.785338613861386

OPENEYE_Name (3~{R},6~{R})-6-[(14~{R},15~{R},16~{R},18~{R},19~{R},22~{S},23~{S})-16-hydroxy-2,2,15,18,22-pentamethyl-4-azahexacyclo[12.11.0.0^{3,12}.0^{5,10}.0^{15,23}.0^{18,22}]pentacosa-1(25),3,5,7,9,11-hexaen-19-yl]-2-methyl-heptane-2,3-diol

SMILES c1ccc2c(c1)cc3c(n2)C(C4=CCC5C6(CCC(C6(CC(C5(C4C3)C)O)C)C(C)CCC(C(C)(C)O)O)C)(C)C

Canonical_SMILES C[C@@H]([C@H]1CC[C@@]2([C@]1(C)C[C@@H](O)[C@@]1([C@H]2CC=C2[C@H]1Cc1cc3ccccc3nc1C2(C)C)C)C)CC[C@H](C(O)(C)C)O

InChI 1/C37H53NO3/c1-22(13-16-30(39)34(4,5)41)25-17-18-35(6)29-15-14-26-27(37(29,8)31(40)21-36(25,35)7)20-24-19-23-11-9-10-12-28(23)38-32(24)33(26,2)3/h9-12,14,19,22,25,27,29-31,39-41H,13,15-18,20-21H2,1-8H3

InChI_3D 1S/C37H53NO3/c1-22(13-16-30(39)34(4,5)41)25-17-18-35(6)29-15-14-26-27(37(29,8)31(40)21-36(25,35)7)20-24-19-23-11-9-10-12-28(23)38-32(24)33(26,2)3/h9-12,14,19,22,25,27,29-31,39-41H,13,15-18,20-21H2,1-8H3/t22-,25-,27-,29+,30-,31-,35+,36-,37+/m1/s1

AuxInfo 1/0/N:30,25,26,31,32,27,28,29,1,2,3,4,33,10,13,34,14,15,5,12,16,35,6,7,19,11,17,8,18,36,20,9,21,37,22,23,24,38,40,39,41/E:(2,3)(4,5)/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3s5;d5;d4s6;s7;;d10;s7;s10;;s14;;s11s12;s13;s14;s16;s9s11;s15s18;s16s19s22;s17s18s20;s21;s21;s22;s23;s24;;;;;s33;s19s30s33;s34;s31s32s36;s8d9;s20;s36;s37;s1;s2;s3;s4;s5;s10;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;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;s39;s40;s41;/rC:;-.5,.866,0;1,0,0;0,1.7321,0;2.5,.866,0;1.5,.866,0;3,1.732,0;1,1.7321,0;2.5,2.5981,0;4.5,4.3301,0;4,3.4641,0;4,1.7321,0;5.5,4.3301,0;8.5827,3.8005,0;7.6691,4.2072,0;7,1.732,0;4.5,2.5981,0;6,3.4641,0;8.4781,2.806,0;6,1.732,0;3,3.4641,0;7,3.4641,0;7.5,2.5981,0;5.5,2.5981,0;1.3555,4.0626,0;3.1736,4.4489,0;6.2882,5.0628,0;8.5286,1.1823,0;6.5,2.5981,0;10.2281,1.806,0;14.2281,3.806,0;15.2281,2.806,0;11.2281,2.806,0;12.2281,2.806,0;10.2281,2.806,0;13.2281,2.806,0;14.2281,2.806,0;1.5,2.5981,0;6.3039,.0086,0;13.2281,1.806,0;14.2281,1.806,0;-.25,-.433,0;-1,.866,0;1.25,-.433,0;-.25,2.1651,0;2.75,.433,0;4.25,4.7631,0;4.4698,1.561,0;3.9132,1.2396,0;5.4132,4.8225,0;5.9698,4.5011,0;8.7372,4.276,0;9.0717,3.6966,0;7.2646,4.5011,0;7.9191,4.6403,0;7.4698,1.561,0;6.9132,1.2396,0;4,2.5981,0;5.5,3.4641,0;8.5304,2.3087,0;5.5302,1.561,0;1.1845,3.5928,0;1.5265,4.5325,0;.8857,4.2336,0;2.6812,4.5357,0;3.6661,4.3621,0;3.2605,4.9413,0;5.8314,4.8594,0;6.745,5.2662,0;6.0848,5.5196,0;8.9331,1.4762,0;8.1241,.8884,0;8.8225,.7778,0;6.5,2.0981,0;6.5,3.0981,0;7,2.5981,0;10.7281,1.806,0;9.7281,1.806,0;10.2281,1.306,0;14.7281,3.806,0;13.7281,3.806,0;14.2281,4.306,0;15.2281,3.306,0;15.2281,2.306,0;15.7281,2.806,0;11.2281,2.306,0;11.2281,3.306,0;12.2281,3.306,0;12.2281,2.306,0;10.2281,3.306,0;13.2281,3.306,0;5.9209,-.3128,0;12.7951,1.556,0;14.6612,1.556,0;

Duplicates CHEMBL5197500

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197500.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197500.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197500.sdf

Formula	C₃₇H₅₃NO₃
MW	559.83
InChIKey	BCZYCHKSBTWVMC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	94
Number_Heavy_Atoms	41
Number_Rings	6
Number_Bonds	99
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	7.09
logP	7.3726
PSA	73.58
MR	170.353
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-139.06103
PM7_Total_Energy_ev	-6333.17141
PM7_Electronic_Energy_ev	-73718.13483
PM7_Dipole_Debye	3.82758
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.784
PM7_LUMO_Energy_ev	-0.704
PM7_COSMO_Area_square_ang	551.86
PM7_COSMO_Volue_cubic_ang	730.45
PM7_Electron_Affinity_ev	0.704
PM7_Ionization_Energy_ev	8.784
PM7_Energy_Gap_ev	8.08
PM7_Global_Hardness_ev	4.04
PM7_Global_Softness_ev	0.24752475247524752
PM7_Chemical_Potential_ev	-4.744
PM7_Electronigativity_ev	4.744
PM7_Back_Donation_Energy_ev	-1.01
PM7_Electrophilicity_ev	2.785338613861386
OPENEYE_Name	(3~{R},6~{R})-6-[(14~{R},15~{R},16~{R},18~{R},19~{R},22~{S},23~{S})-16-hydroxy-2,2,15,18,22-pentamethyl-4-azahexacyclo[12.11.0.0^{3,12}.0^{5,10}.0^{15,23}.0^{18,22}]pentacosa-1(25),3,5,7,9,11-hexaen-19-yl]-2-methyl-heptane-2,3-diol
SMILES	c1ccc2c(c1)cc3c(n2)C(C4=CCC5C6(CCC(C6(CC(C5(C4C3)C)O)C)C(C)CCC(C(C)(C)O)O)C)(C)C
Canonical_SMILES	C[C@@H]([C@H]1CC[C@@]2([C@]1(C)C[C@@H](O)[C@@]1([C@H]2CC=C2[C@H]1Cc1cc3ccccc3nc1C2(C)C)C)C)CC[C@H](C(O)(C)C)O
InChI	1/C37H53NO3/c1-22(13-16-30(39)34(4,5)41)25-17-18-35(6)29-15-14-26-27(37(29,8)31(40)21-36(25,35)7)20-24-19-23-11-9-10-12-28(23)38-32(24)33(26,2)3/h9-12,14,19,22,25,27,29-31,39-41H,13,15-18,20-21H2,1-8H3
InChI_3D	1S/C37H53NO3/c1-22(13-16-30(39)34(4,5)41)25-17-18-35(6)29-15-14-26-27(37(29,8)31(40)21-36(25,35)7)20-24-19-23-11-9-10-12-28(23)38-32(24)33(26,2)3/h9-12,14,19,22,25,27,29-31,39-41H,13,15-18,20-21H2,1-8H3/t22-,25-,27-,29+,30-,31-,35+,36-,37+/m1/s1
AuxInfo	1/0/N:30,25,26,31,32,27,28,29,1,2,3,4,33,10,13,34,14,15,5,12,16,35,6,7,19,11,17,8,18,36,20,9,21,37,22,23,24,38,40,39,41/E:(2,3)(4,5)/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3s5;d5;d4s6;s7;;d10;s7;s10;;s14;;s11s12;s13;s14;s16;s9s11;s15s18;s16s19s22;s17s18s20;s21;s21;s22;s23;s24;;;;;s33;s19s30s33;s34;s31s32s36;s8d9;s20;s36;s37;s1;s2;s3;s4;s5;s10;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;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;s39;s40;s41;/rC:;-.5,.866,0;1,0,0;0,1.7321,0;2.5,.866,0;1.5,.866,0;3,1.732,0;1,1.7321,0;2.5,2.5981,0;4.5,4.3301,0;4,3.4641,0;4,1.7321,0;5.5,4.3301,0;8.5827,3.8005,0;7.6691,4.2072,0;7,1.732,0;4.5,2.5981,0;6,3.4641,0;8.4781,2.806,0;6,1.732,0;3,3.4641,0;7,3.4641,0;7.5,2.5981,0;5.5,2.5981,0;1.3555,4.0626,0;3.1736,4.4489,0;6.2882,5.0628,0;8.5286,1.1823,0;6.5,2.5981,0;10.2281,1.806,0;14.2281,3.806,0;15.2281,2.806,0;11.2281,2.806,0;12.2281,2.806,0;10.2281,2.806,0;13.2281,2.806,0;14.2281,2.806,0;1.5,2.5981,0;6.3039,.0086,0;13.2281,1.806,0;14.2281,1.806,0;-.25,-.433,0;-1,.866,0;1.25,-.433,0;-.25,2.1651,0;2.75,.433,0;4.25,4.7631,0;4.4698,1.561,0;3.9132,1.2396,0;5.4132,4.8225,0;5.9698,4.5011,0;8.7372,4.276,0;9.0717,3.6966,0;7.2646,4.5011,0;7.9191,4.6403,0;7.4698,1.561,0;6.9132,1.2396,0;4,2.5981,0;5.5,3.4641,0;8.5304,2.3087,0;5.5302,1.561,0;1.1845,3.5928,0;1.5265,4.5325,0;.8857,4.2336,0;2.6812,4.5357,0;3.6661,4.3621,0;3.2605,4.9413,0;5.8314,4.8594,0;6.745,5.2662,0;6.0848,5.5196,0;8.9331,1.4762,0;8.1241,.8884,0;8.8225,.7778,0;6.5,2.0981,0;6.5,3.0981,0;7,2.5981,0;10.7281,1.806,0;9.7281,1.806,0;10.2281,1.306,0;14.7281,3.806,0;13.7281,3.806,0;14.2281,4.306,0;15.2281,3.306,0;15.2281,2.306,0;15.7281,2.806,0;11.2281,2.306,0;11.2281,3.306,0;12.2281,3.306,0;12.2281,2.306,0;10.2281,3.306,0;13.2281,3.306,0;5.9209,-.3128,0;12.7951,1.556,0;14.6612,1.556,0;
Duplicates	CHEMBL5197500
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197500.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197500.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197500.sdf