CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196132 (2538886)

Formula C₃₆H₅₂N₂O₃

MW 560.82

InChIKey PVYXKSPNIVXWDB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 93

Number_Heavy_Atoms 41

Number_Rings 6

Number_Bonds 98

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 5

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 6.11

logP 6.7676

PSA 86.47

MR 168.148

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -127.88842

PM7_Total_Energy_ev -6382.84416

PM7_Electronic_Energy_ev -73800.4252

PM7_Dipole_Debye 6.81844

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.149

PM7_LUMO_Energy_ev -1.055

PM7_COSMO_Area_square_ang 548.09

PM7_COSMO_Volue_cubic_ang 726.19

PM7_Electron_Affinity_ev 1.055

PM7_Ionization_Energy_ev 9.149

PM7_Energy_Gap_ev 8.094

PM7_Global_Hardness_ev 4.047

PM7_Global_Softness_ev 0.24709661477637757

PM7_Chemical_Potential_ev -5.102

PM7_Electronigativity_ev 5.102

PM7_Back_Donation_Energy_ev -1.01175

PM7_Electrophilicity_ev 3.2160123548307387

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-4,7-diazahexacyclo[12.11.0.0^{3,12}.0^{5,10}.0^{15,23}.0^{18,22}]pentacosa-1(25),3(12),4,6,8,10-hexaen-19-yl]-2-methyl-heptane-2,3-diol

SMILES c1cncc2c1cc3c(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]1Cc1cc3ccncc3nc1C2(C)C)C)C)CC[C@H](C(O)(C)C)O

InChI 1/C36H52N2O3/c1-21(9-12-29(39)33(4,5)41)24-13-15-34(6)28-11-10-25-26(36(28,8)30(40)19-35(24,34)7)18-23-17-22-14-16-37-20-27(22)38-31(23)32(25,2)3/h10,14,16-17,20-21,24,26,28-30,39-41H,9,11-13,15,18-19H2,1-8H3

InChI_3D 1S/C36H52N2O3/c1-21(9-12-29(39)33(4,5)41)24-13-15-34(6)28-11-10-25-26(36(28,8)30(40)19-35(24,34)7)18-23-17-22-14-16-37-20-27(22)38-31(23)32(25,2)3/h10,14,16-17,20-21,24,26,28-30,39-41H,9,11-13,15,18-19H2,1-8H3/t21-,24-,26-,28+,29-,30-,34+,35-,36+/m1/s1

AuxInfo 1/0/N:29,24,25,30,31,26,27,28,32,9,12,33,13,1,14,3,2,11,15,4,34,5,6,18,10,16,7,17,35,19,8,20,36,21,22,23,37,38,40,39,41/E:(2,3)(4,5)/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;s1d2;s2;s4s5;d6;;d9;s6;s9;;s13;;s10s11;s12;s13;s15;s8s10;s14s17;s15s18s21;s16s17s19;s20;s20;s21;s22;s23;;;;;s32;s18s29s32;s33;s30s31s35;s3d4;d7s8;s19;s35;s36;s1;s2;s3;s4;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;s33;s33;s34;s35;s39;s40;s41;/rC:;1.5,-.866,0;-.5,.866,0;1,1.7321,0;1,0,0;2.5,-.866,0;1.5,.866,0;3,0,0;5.5,-.866,0;4.5,-.866,0;3,-1.732,0;6,-1.7321,0;7.0827,-4.6665,0;6.9781,-3.672,0;4.5,-4.3301,0;4,-1.7321,0;5.5,-2.5981,0;6.1691,-5.0733,0;4,-3.4641,0;4,0,0;6,-3.4641,0;5.5,-4.3301,0;4.5,-2.5981,0;3.6961,1.7234,0;4.9397,.342,0;6.4067,-4.3776,0;4.7882,-5.9288,0;2.75,-2.5981,0;6.1781,-7.0888,0;9.9101,-9.5529,0;9.5441,-10.9189,0;7.5441,-7.4548,0;8.0441,-8.3209,0;7.0441,-6.5888,0;8.5441,-9.1869,0;9.0441,-10.0529,0;0,1.7321,0;2.5,.866,0;2.6594,-4.589,0;7.6781,-9.6869,0;8.1781,-10.5529,0;-.25,-.433,0;1.25,-1.299,0;-1,.866,0;1.25,2.1651,0;5.75,-.433,0;3.0868,-2.2245,0;2.5302,-1.9031,0;6.383,-1.4107,0;6.383,-2.0534,0;7.5717,-4.5626,0;7.2372,-5.1421,0;7.0304,-3.1748,0;7.4781,-3.672,0;4.5868,-4.8225,0;4.0302,-4.5011,0;4.5,-1.7321,0;5.25,-3.0311,0;5.7646,-5.3672,0;3.617,-3.1427,0;4.1885,1.8102,0;3.2037,1.6366,0;3.6093,2.2158,0;4.7687,.8119,0;5.1107,-.1278,0;5.4095,.513,0;6.8635,-4.1743,0;5.95,-4.581,0;6.6101,-4.8344,0;5.245,-6.1322,0;4.3314,-5.7255,0;4.5848,-6.3856,0;2.75,-3.0981,0;2.75,-2.0981,0;2.25,-2.5981,0;5.9281,-6.6558,0;6.4281,-7.5218,0;5.7451,-7.3388,0;9.6601,-9.1199,0;10.1601,-9.9859,0;10.3432,-9.3029,0;9.9771,-10.6689,0;9.1111,-11.1689,0;9.7941,-11.352,0;7.9771,-7.2048,0;7.1111,-7.7048,0;7.6111,-8.5709,0;8.4771,-8.0709,0;7.4771,-6.3388,0;8.9771,-8.9369,0;2.1896,-4.418,0;7.2451,-9.4369,0;8.1781,-11.0529,0;

Duplicates CHEMBL5196132

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196132.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196132.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196132.sdf

Formula	C₃₆H₅₂N₂O₃
MW	560.82
InChIKey	PVYXKSPNIVXWDB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	93
Number_Heavy_Atoms	41
Number_Rings	6
Number_Bonds	98
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	5
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	6.11
logP	6.7676
PSA	86.47
MR	168.148
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-127.88842
PM7_Total_Energy_ev	-6382.84416
PM7_Electronic_Energy_ev	-73800.4252
PM7_Dipole_Debye	6.81844
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.149
PM7_LUMO_Energy_ev	-1.055
PM7_COSMO_Area_square_ang	548.09
PM7_COSMO_Volue_cubic_ang	726.19
PM7_Electron_Affinity_ev	1.055
PM7_Ionization_Energy_ev	9.149
PM7_Energy_Gap_ev	8.094
PM7_Global_Hardness_ev	4.047
PM7_Global_Softness_ev	0.24709661477637757
PM7_Chemical_Potential_ev	-5.102
PM7_Electronigativity_ev	5.102
PM7_Back_Donation_Energy_ev	-1.01175
PM7_Electrophilicity_ev	3.2160123548307387
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-4,7-diazahexacyclo[12.11.0.0^{3,12}.0^{5,10}.0^{15,23}.0^{18,22}]pentacosa-1(25),3(12),4,6,8,10-hexaen-19-yl]-2-methyl-heptane-2,3-diol
SMILES	c1cncc2c1cc3c(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]1Cc1cc3ccncc3nc1C2(C)C)C)C)CC[C@H](C(O)(C)C)O
InChI	1/C36H52N2O3/c1-21(9-12-29(39)33(4,5)41)24-13-15-34(6)28-11-10-25-26(36(28,8)30(40)19-35(24,34)7)18-23-17-22-14-16-37-20-27(22)38-31(23)32(25,2)3/h10,14,16-17,20-21,24,26,28-30,39-41H,9,11-13,15,18-19H2,1-8H3
InChI_3D	1S/C36H52N2O3/c1-21(9-12-29(39)33(4,5)41)24-13-15-34(6)28-11-10-25-26(36(28,8)30(40)19-35(24,34)7)18-23-17-22-14-16-37-20-27(22)38-31(23)32(25,2)3/h10,14,16-17,20-21,24,26,28-30,39-41H,9,11-13,15,18-19H2,1-8H3/t21-,24-,26-,28+,29-,30-,34+,35-,36+/m1/s1
AuxInfo	1/0/N:29,24,25,30,31,26,27,28,32,9,12,33,13,1,14,3,2,11,15,4,34,5,6,18,10,16,7,17,35,19,8,20,36,21,22,23,37,38,40,39,41/E:(2,3)(4,5)/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;s1d2;s2;s4s5;d6;;d9;s6;s9;;s13;;s10s11;s12;s13;s15;s8s10;s14s17;s15s18s21;s16s17s19;s20;s20;s21;s22;s23;;;;;s32;s18s29s32;s33;s30s31s35;s3d4;d7s8;s19;s35;s36;s1;s2;s3;s4;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;s33;s33;s34;s35;s39;s40;s41;/rC:;1.5,-.866,0;-.5,.866,0;1,1.7321,0;1,0,0;2.5,-.866,0;1.5,.866,0;3,0,0;5.5,-.866,0;4.5,-.866,0;3,-1.732,0;6,-1.7321,0;7.0827,-4.6665,0;6.9781,-3.672,0;4.5,-4.3301,0;4,-1.7321,0;5.5,-2.5981,0;6.1691,-5.0733,0;4,-3.4641,0;4,0,0;6,-3.4641,0;5.5,-4.3301,0;4.5,-2.5981,0;3.6961,1.7234,0;4.9397,.342,0;6.4067,-4.3776,0;4.7882,-5.9288,0;2.75,-2.5981,0;6.1781,-7.0888,0;9.9101,-9.5529,0;9.5441,-10.9189,0;7.5441,-7.4548,0;8.0441,-8.3209,0;7.0441,-6.5888,0;8.5441,-9.1869,0;9.0441,-10.0529,0;0,1.7321,0;2.5,.866,0;2.6594,-4.589,0;7.6781,-9.6869,0;8.1781,-10.5529,0;-.25,-.433,0;1.25,-1.299,0;-1,.866,0;1.25,2.1651,0;5.75,-.433,0;3.0868,-2.2245,0;2.5302,-1.9031,0;6.383,-1.4107,0;6.383,-2.0534,0;7.5717,-4.5626,0;7.2372,-5.1421,0;7.0304,-3.1748,0;7.4781,-3.672,0;4.5868,-4.8225,0;4.0302,-4.5011,0;4.5,-1.7321,0;5.25,-3.0311,0;5.7646,-5.3672,0;3.617,-3.1427,0;4.1885,1.8102,0;3.2037,1.6366,0;3.6093,2.2158,0;4.7687,.8119,0;5.1107,-.1278,0;5.4095,.513,0;6.8635,-4.1743,0;5.95,-4.581,0;6.6101,-4.8344,0;5.245,-6.1322,0;4.3314,-5.7255,0;4.5848,-6.3856,0;2.75,-3.0981,0;2.75,-2.0981,0;2.25,-2.5981,0;5.9281,-6.6558,0;6.4281,-7.5218,0;5.7451,-7.3388,0;9.6601,-9.1199,0;10.1601,-9.9859,0;10.3432,-9.3029,0;9.9771,-10.6689,0;9.1111,-11.1689,0;9.7941,-11.352,0;7.9771,-7.2048,0;7.1111,-7.7048,0;7.6111,-8.5709,0;8.4771,-8.0709,0;7.4771,-6.3388,0;8.9771,-8.9369,0;2.1896,-4.418,0;7.2451,-9.4369,0;8.1781,-11.0529,0;
Duplicates	CHEMBL5196132
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196132.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196132.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196132.sdf