CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190279_p7 (2532471)

Formula C₃₆H₅₀N₅O

MW 568.82

InChIKey PXHLKLMIHYRFGD-BPLJGHRANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 92

Number_Heavy_Atoms 42

Number_Rings 7

Number_Bonds 98

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 6.67

logP 7.5678

PSA 62.56

MR 181.65

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 166.28895

PM7_Total_Energy_ev -6316.12664

PM7_Electronic_Energy_ev -74318.618

PM7_Dipole_Debye 37.36114

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.072

PM7_LUMO_Energy_ev -4.055

PM7_COSMO_Area_square_ang 543.18

PM7_COSMO_Volue_cubic_ang 720.31

PM7_Electron_Affinity_ev 4.055

PM7_Ionization_Energy_ev 10.072

PM7_Energy_Gap_ev 6.017

PM7_Global_Hardness_ev 3.0085

PM7_Global_Softness_ev 0.33239155725444575

PM7_Chemical_Potential_ev -7.0635

PM7_Electronigativity_ev 7.0635

PM7_Back_Donation_Energy_ev -0.752125

PM7_Electrophilicity_ev 8.29201134286189

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-piperazin-4-ium-1-carboxamide

SMILES c1c2c(c(c3c1nccn3)C)C=CC4(C2=CCC5(C4(CCC6(C5CC(CC6)(C)NC(=O)N7CC[NH+](CC7)C)C)C)C)C

Canonical_SMILES C[N@@H+]1CCN(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)/p+1/fC36H50N5O/h39-40H/q+1

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)/p+1/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:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s40;/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;-.1218,2.7839,0;-3.4852,-1.0267,0;-.8461,-2.5255,0;-1.7188,-3.0353,0;.0069,-1.0053,0;;-1.7412,-.0155,0;1.4988,3.3915,0;.1576,4.4919,0;2.1363,4.1685,0;.7952,5.2689,0;-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;-2.0193,1.8231,0;3.5083,5.4305,0;-7.8389,-2.5681,0;-7.8367,-4.594,0;.5126,3.557,0;1.7877,5.111,0;.2306,1.8481,0;-1.1084,2.9467,0;-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;1.3321,2.9201,0;1.9343,3.1459,0;-.1683,4.8711,0;-.2721,4.2364,0;2.4612,3.7884,0;2.5675,4.4216,0;.9592,5.7412,0;.359,5.5133,0;-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;-2.3987,1.4974,0;-1.6399,2.1488,0;-2.345,2.2025,0;3.5995,4.9389,0;3.417,5.9221,0;3.9999,5.5218,0;.7239,1.7667,0;1.7812,5.611,0;

Duplicates CHEMBL5190279_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190279_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190279_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190279_p7.sdf

Formula	C₃₆H₅₀N₅O
MW	568.82
InChIKey	PXHLKLMIHYRFGD-BPLJGHRANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	92
Number_Heavy_Atoms	42
Number_Rings	7
Number_Bonds	98
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	6.67
logP	7.5678
PSA	62.56
MR	181.65
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	166.28895
PM7_Total_Energy_ev	-6316.12664
PM7_Electronic_Energy_ev	-74318.618
PM7_Dipole_Debye	37.36114
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.072
PM7_LUMO_Energy_ev	-4.055
PM7_COSMO_Area_square_ang	543.18
PM7_COSMO_Volue_cubic_ang	720.31
PM7_Electron_Affinity_ev	4.055
PM7_Ionization_Energy_ev	10.072
PM7_Energy_Gap_ev	6.017
PM7_Global_Hardness_ev	3.0085
PM7_Global_Softness_ev	0.33239155725444575
PM7_Chemical_Potential_ev	-7.0635
PM7_Electronigativity_ev	7.0635
PM7_Back_Donation_Energy_ev	-0.752125
PM7_Electrophilicity_ev	8.29201134286189
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-piperazin-4-ium-1-carboxamide
SMILES	c1c2c(c(c3c1nccn3)C)C=CC4(C2=CCC5(C4(CCC6(C5CC(CC6)(C)NC(=O)N7CC[NH+](CC7)C)C)C)C)C
Canonical_SMILES	C[N@@H+]1CCN(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)/p+1/fC36H50N5O/h39-40H/q+1
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)/p+1/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:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s40;/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;-.1218,2.7839,0;-3.4852,-1.0267,0;-.8461,-2.5255,0;-1.7188,-3.0353,0;.0069,-1.0053,0;;-1.7412,-.0155,0;1.4988,3.3915,0;.1576,4.4919,0;2.1363,4.1685,0;.7952,5.2689,0;-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;-2.0193,1.8231,0;3.5083,5.4305,0;-7.8389,-2.5681,0;-7.8367,-4.594,0;.5126,3.557,0;1.7877,5.111,0;.2306,1.8481,0;-1.1084,2.9467,0;-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;1.3321,2.9201,0;1.9343,3.1459,0;-.1683,4.8711,0;-.2721,4.2364,0;2.4612,3.7884,0;2.5675,4.4216,0;.9592,5.7412,0;.359,5.5133,0;-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;-2.3987,1.4974,0;-1.6399,2.1488,0;-2.345,2.2025,0;3.5995,4.9389,0;3.417,5.9221,0;3.9999,5.5218,0;.7239,1.7667,0;1.7812,5.611,0;
Duplicates	CHEMBL5190279_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190279_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190279_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190279_p7.sdf