CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190279_p0 (2532470)

Formula C₃₆H₄₉N₅O

MW 567.82

InChIKey PXHLKLMIHYRFGD-TVVGNCBLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 91

Number_Heavy_Atoms 42

Number_Rings 7

Number_Bonds 97

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 6.67

logP 7.3536

PSA 61.36

MR 180.688

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 24.78511

PM7_Total_Energy_ev -6308.95182

PM7_Electronic_Energy_ev -73515.67375

PM7_Dipole_Debye 3.10532

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.789

PM7_LUMO_Energy_ev -1.252

PM7_COSMO_Area_square_ang 547.49

PM7_COSMO_Volue_cubic_ang 712.7

PM7_Electron_Affinity_ev 1.252

PM7_Ionization_Energy_ev 8.789

PM7_Energy_Gap_ev 7.537

PM7_Global_Hardness_ev 3.7685

PM7_Global_Softness_ev 0.265357569324665

PM7_Chemical_Potential_ev -5.0205

PM7_Electronigativity_ev 5.0205

PM7_Back_Donation_Energy_ev -0.942125

PM7_Electrophilicity_ev 3.344224525673345

OPENEYE_Name ~{N}-[(14~{S},15~{S},18~{S},21~{R},23~{R},24~{S})-10,14,15,18,21,24-hexamethyl-5,8-diazahexacyclo[12.12.0.0^{2,11}.0^{4,9}.0^{15,24}.0^{18,23}]hexacosa-1(26),2,4,6,8,10,12-heptaen-21-yl]-4-methyl-piperazine-1-carboxamide

SMILES c1c2c(c(c3c1nccn3)C)C=CC4(C2=CCC5(C4(CCC6(C5CC(CC6)(C)NC(=O)N7CCN(CC7)C)C)C)C)C

Canonical_SMILES CN1CCN(CC1)C(=O)N[C@]1(C)CC[C@]2([C@@H](C1)[C@]1(C)CC=C3[C@@]([C@]1(CC2)C)(C)C=Cc1c3cc2nccnc2c1C)C

InChI 1/C36H49N5O/c1-24-25-8-10-34(4)27(26(25)22-28-30(24)38-17-16-37-28)9-11-35(5)29-23-33(3,14-12-32(29,2)13-15-36(34,35)6)39-31(42)41-20-18-40(7)19-21-41/h8-10,16-17,22,29H,11-15,18-21,23H2,1-7H3,(H,39,42)/f/h39H

InChI_3D 1S/C36H49N5O/c1-24-25-8-10-34(4)27(26(25)22-28-30(24)38-17-16-37-28)9-11-35(5)29-23-33(3,14-12-32(29,2)13-15-36(34,35)6)39-31(42)41-20-18-40(7)19-21-41/h8-10,16-17,22,29H,11-15,18-21,23H2,1-7H3,(H,39,42)/t29-,32-,33-,34-,35+,36-/m1/s1

AuxInfo 1/1/N:30,33,35,31,32,34,36,9,11,10,14,17,15,18,16,2,3,22,23,20,21,1,19,6,5,4,12,7,24,8,13,27,29,25,26,28,37,38,41,40,39,42/E:(18,19)(20,21)/F:m/E:m/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s4;d5;s1;s6s7;s5;d9;;s4d11;;s11;;s15;;s17;;;;s20;s21;s19;s10s12;s14s24;s15s17s24;s16s25s26;s18s19;s6;s25;s26;s27;s28;s29;;s2d7;s3d8;s13s20s21;s22s23s36;s13s29;d13;s1;s2;s3;s9;s10;s11;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s41;/rC:-6.0915,-2.5619,0;-8.7114,-3.0739,0;-8.7127,-4.088,0;-5.2141,-3.0611,0;-5.2096,-4.0778,0;-6.0846,-4.5866,0;-6.9621,-3.0695,0;-6.9613,-4.0828,0;-4.3283,-4.5801,0;-3.4508,-4.067,0;-4.3523,-1.5417,0;-4.3422,-2.5488,0;-.5975,2.2041,0;-3.4852,-1.0267,0;-.8461,-2.5255,0;-1.7188,-3.0353,0;.0069,-1.0053,0;;-1.7412,-.0155,0;-.3181,3.9121,0;1.023,2.8117,0;.3195,4.6891,0;1.6606,3.5887,0;-1.732,-1.0154,0;-3.4618,-3.0489,0;-2.5991,-1.5245,0;-.8582,-1.5131,0;-2.595,-2.5355,0;-.8795,.4952,0;-6.082,-5.5866,0;-4.3233,-3.5566,0;-3.4611,-2.0313,0;-.8647,-.5131,0;-2.5807,-4.2854,0;-1.5308,1.254,0;1.9463,5.3043,0;-7.8389,-2.5681,0;-7.8367,-4.594,0;.0368,2.9772,0;1.3119,4.5312,0;-.2452,1.2683,0;-1.5842,2.3669,0;-6.0941,-2.0619,0;-9.1445,-2.824,0;-9.1459,-4.3377,0;-4.3255,-5.0801,0;-3.0158,-4.3135,0;-4.7881,-1.2966,0;-3.8112,-.6476,0;-3.1684,-.6399,0;-.3546,-2.4339,0;-.6716,-2.9941,0;-1.3954,-3.4167,0;-2.0382,-3.42,0;.4987,-.915,0;.1812,-1.4739,0;.1665,.4714,0;.4931,-.0828,0;-2.2327,-.1072,0;-1.9172,.4525,0;-.7479,3.6566,0;-.644,4.2913,0;1.4585,2.5661,0;.8563,2.3403,0;-.1168,4.9335,0;.4835,5.1614,0;2.0918,3.8418,0;1.9854,3.2086,0;-1.7287,-1.5154,0;-5.582,-5.5853,0;-6.582,-5.5879,0;-6.0808,-6.0866,0;-4.5772,-3.1258,0;-4.0695,-3.9874,0;-4.7541,-3.8104,0;-3.2077,-2.4624,0;-3.7146,-1.6003,0;-3.8922,-2.2847,0;-1.3647,-.5164,0;-.3647,-.5099,0;-.868,-.0131,0;-3.0807,-4.2895,0;-2.0807,-4.2814,0;-2.5766,-4.7854,0;-1.9102,.9283,0;-1.1514,1.5797,0;-1.8565,1.6334,0;1.5597,5.6215,0;2.3328,4.9871,0;2.2634,5.6908,0;.2482,1.1869,0;

Duplicates CHEMBL5190279_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190279_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190279_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190279_p0.sdf

Formula	C₃₆H₄₉N₅O
MW	567.82
InChIKey	PXHLKLMIHYRFGD-TVVGNCBLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	91
Number_Heavy_Atoms	42
Number_Rings	7
Number_Bonds	97
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	6.67
logP	7.3536
PSA	61.36
MR	180.688
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	24.78511
PM7_Total_Energy_ev	-6308.95182
PM7_Electronic_Energy_ev	-73515.67375
PM7_Dipole_Debye	3.10532
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.789
PM7_LUMO_Energy_ev	-1.252
PM7_COSMO_Area_square_ang	547.49
PM7_COSMO_Volue_cubic_ang	712.7
PM7_Electron_Affinity_ev	1.252
PM7_Ionization_Energy_ev	8.789
PM7_Energy_Gap_ev	7.537
PM7_Global_Hardness_ev	3.7685
PM7_Global_Softness_ev	0.265357569324665
PM7_Chemical_Potential_ev	-5.0205
PM7_Electronigativity_ev	5.0205
PM7_Back_Donation_Energy_ev	-0.942125
PM7_Electrophilicity_ev	3.344224525673345
OPENEYE_Name	~{N}-[(14~{S},15~{S},18~{S},21~{R},23~{R},24~{S})-10,14,15,18,21,24-hexamethyl-5,8-diazahexacyclo[12.12.0.0^{2,11}.0^{4,9}.0^{15,24}.0^{18,23}]hexacosa-1(26),2,4,6,8,10,12-heptaen-21-yl]-4-methyl-piperazine-1-carboxamide
SMILES	c1c2c(c(c3c1nccn3)C)C=CC4(C2=CCC5(C4(CCC6(C5CC(CC6)(C)NC(=O)N7CCN(CC7)C)C)C)C)C
Canonical_SMILES	CN1CCN(CC1)C(=O)N[C@]1(C)CC[C@]2([C@@H](C1)[C@]1(C)CC=C3[C@@]([C@]1(CC2)C)(C)C=Cc1c3cc2nccnc2c1C)C
InChI	1/C36H49N5O/c1-24-25-8-10-34(4)27(26(25)22-28-30(24)38-17-16-37-28)9-11-35(5)29-23-33(3,14-12-32(29,2)13-15-36(34,35)6)39-31(42)41-20-18-40(7)19-21-41/h8-10,16-17,22,29H,11-15,18-21,23H2,1-7H3,(H,39,42)/f/h39H
InChI_3D	1S/C36H49N5O/c1-24-25-8-10-34(4)27(26(25)22-28-30(24)38-17-16-37-28)9-11-35(5)29-23-33(3,14-12-32(29,2)13-15-36(34,35)6)39-31(42)41-20-18-40(7)19-21-41/h8-10,16-17,22,29H,11-15,18-21,23H2,1-7H3,(H,39,42)/t29-,32-,33-,34-,35+,36-/m1/s1
AuxInfo	1/1/N:30,33,35,31,32,34,36,9,11,10,14,17,15,18,16,2,3,22,23,20,21,1,19,6,5,4,12,7,24,8,13,27,29,25,26,28,37,38,41,40,39,42/E:(18,19)(20,21)/F:m/E:m/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s4;d5;s1;s6s7;s5;d9;;s4d11;;s11;;s15;;s17;;;;s20;s21;s19;s10s12;s14s24;s15s17s24;s16s25s26;s18s19;s6;s25;s26;s27;s28;s29;;s2d7;s3d8;s13s20s21;s22s23s36;s13s29;d13;s1;s2;s3;s9;s10;s11;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s41;/rC:-6.0915,-2.5619,0;-8.7114,-3.0739,0;-8.7127,-4.088,0;-5.2141,-3.0611,0;-5.2096,-4.0778,0;-6.0846,-4.5866,0;-6.9621,-3.0695,0;-6.9613,-4.0828,0;-4.3283,-4.5801,0;-3.4508,-4.067,0;-4.3523,-1.5417,0;-4.3422,-2.5488,0;-.5975,2.2041,0;-3.4852,-1.0267,0;-.8461,-2.5255,0;-1.7188,-3.0353,0;.0069,-1.0053,0;;-1.7412,-.0155,0;-.3181,3.9121,0;1.023,2.8117,0;.3195,4.6891,0;1.6606,3.5887,0;-1.732,-1.0154,0;-3.4618,-3.0489,0;-2.5991,-1.5245,0;-.8582,-1.5131,0;-2.595,-2.5355,0;-.8795,.4952,0;-6.082,-5.5866,0;-4.3233,-3.5566,0;-3.4611,-2.0313,0;-.8647,-.5131,0;-2.5807,-4.2854,0;-1.5308,1.254,0;1.9463,5.3043,0;-7.8389,-2.5681,0;-7.8367,-4.594,0;.0368,2.9772,0;1.3119,4.5312,0;-.2452,1.2683,0;-1.5842,2.3669,0;-6.0941,-2.0619,0;-9.1445,-2.824,0;-9.1459,-4.3377,0;-4.3255,-5.0801,0;-3.0158,-4.3135,0;-4.7881,-1.2966,0;-3.8112,-.6476,0;-3.1684,-.6399,0;-.3546,-2.4339,0;-.6716,-2.9941,0;-1.3954,-3.4167,0;-2.0382,-3.42,0;.4987,-.915,0;.1812,-1.4739,0;.1665,.4714,0;.4931,-.0828,0;-2.2327,-.1072,0;-1.9172,.4525,0;-.7479,3.6566,0;-.644,4.2913,0;1.4585,2.5661,0;.8563,2.3403,0;-.1168,4.9335,0;.4835,5.1614,0;2.0918,3.8418,0;1.9854,3.2086,0;-1.7287,-1.5154,0;-5.582,-5.5853,0;-6.582,-5.5879,0;-6.0808,-6.0866,0;-4.5772,-3.1258,0;-4.0695,-3.9874,0;-4.7541,-3.8104,0;-3.2077,-2.4624,0;-3.7146,-1.6003,0;-3.8922,-2.2847,0;-1.3647,-.5164,0;-.3647,-.5099,0;-.868,-.0131,0;-3.0807,-4.2895,0;-2.0807,-4.2814,0;-2.5766,-4.7854,0;-1.9102,.9283,0;-1.1514,1.5797,0;-1.8565,1.6334,0;1.5597,5.6215,0;2.3328,4.9871,0;2.2634,5.6908,0;.2482,1.1869,0;
Duplicates	CHEMBL5190279_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190279_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190279_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190279_p0.sdf