CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192068_p7 (2534433)

Formula C₄₁H₆₀N₆O

MW 652.96

InChIKey KODKFUCFEMZRKX-JYVQHJEVNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 108

Number_Heavy_Atoms 48

Number_Rings 8

Number_Bonds 115

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 7.22

logP 8.1843

PSA 67

MR 211.345

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 373.35193

PM7_Total_Energy_ev -7242.35692

PM7_Electronic_Energy_ev -90315.84267

PM7_Dipole_Debye 78.63835

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.982

PM7_LUMO_Energy_ev -7.018

PM7_COSMO_Area_square_ang 630.28

PM7_COSMO_Volue_cubic_ang 836.58

PM7_Electron_Affinity_ev 7.018

PM7_Ionization_Energy_ev 10.982

PM7_Energy_Gap_ev 3.964

PM7_Global_Hardness_ev 1.982

PM7_Global_Softness_ev 0.5045408678102926

PM7_Chemical_Potential_ev -9

PM7_Electronigativity_ev 9

PM7_Back_Donation_Energy_ev -0.4955

PM7_Electrophilicity_ev 20.433905146316853

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-(1-methylpiperidin-1-ium-4-yl)piperazin-4-ium-1-carboxamide

SMILES c1c2c(c(c3c1nccn3)C)C=CC4(C2=CCC5(C4(CCC6(C5CC(CC6)(C)NC(=O)N7CC[NH+](CC7)C8CC[NH+](CC8)C)C)C)C)C

Canonical_SMILES C[N@@H+]1CC[C@H](CC1)[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/C41H58N6O/c1-28-30-8-12-39(4)32(31(30)26-33-35(28)43-19-18-42-33)9-13-40(5)34-27-38(3,16-14-37(34,2)15-17-41(39,40)6)44-36(48)47-24-22-46(23-25-47)29-10-20-45(7)21-11-29/h8-9,12,18-19,26,29,34H,10-11,13-17,20-25,27H2,1-7H3,(H,44,48)/p+2/fC41H60N6O/h44-46H/q+2

InChI_3D 1S/C41H58N6O/c1-28-30-8-12-39(4)32(31(30)26-33-35(28)43-19-18-42-33)9-13-40(5)34-27-38(3,16-14-37(34,2)15-17-41(39,40)6)44-36(48)47-24-22-46(23-25-47)29-10-20-45(7)21-11-29/h8-9,12,18-19,26,29,34H,10-11,13-17,20-25,27H2,1-7H3,(H,44,48)/p+2/t34-,37-,38-,39-,40+,41-/m1/s1

AuxInfo 1/1/N:35,38,40,36,37,39,41,9,11,19,20,10,14,17,15,18,16,2,3,22,23,26,27,24,25,1,21,6,29,5,4,12,7,28,8,13,32,34,30,31,33,42,43,47,46,45,44,48/E:(10,11)(20,21)(22,23)(24,25)/F:m/E:m/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+N+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s4;d5;s1;s6s7;s5;d9;;s4d11;;s11;;s15;;s17;;;;s19;s20;;;s24;s25;s21;s19s20;s10s12;s14s28;s15s17s28;s16s30s31;s18s21;s6;s30;s31;s32;s33;s34;;s2d7;s3d8;s13s24s25;s26s27s29;s22s23s41;s13s34;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;s24;s25;s25;s26;s26;s27;s27;s28;s29;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s47;s45;s46;/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;;4.494,5.262,0;3.1559,6.3664,0;-1.7412,-.0155,0;5.1339,6.0372,0;3.7958,7.1417,0;1.4988,3.3915,0;.1576,4.4919,0;2.1363,4.1685,0;.7952,5.2689,0;-1.732,-1.0154,0;3.5083,5.4305,0;-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;6.5095,7.2955,0;-7.8389,-2.5681,0;-7.8367,-4.594,0;.5126,3.557,0;1.7877,5.111,0;4.788,6.981,0;.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;4.3259,4.7911,0;4.9288,5.0151,0;2.831,6.7465,0;2.7254,6.1121,0;-2.2327,-.1072,0;-1.9172,.4525,0;5.4576,5.6562,0;5.5658,6.2891,0;3.9611,7.6135,0;3.3603,7.3873,0;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;3.5118,4.9306,0;-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;6.5994,6.8036,0;6.4197,7.7873,0;7.0014,7.3853,0;.7239,1.7667,0;1.7812,5.611,0;4.783,7.481,0;

Duplicates CHEMBL5192068_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192068_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192068_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192068_p7.sdf

Formula	C₄₁H₆₀N₆O
MW	652.96
InChIKey	KODKFUCFEMZRKX-JYVQHJEVNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	108
Number_Heavy_Atoms	48
Number_Rings	8
Number_Bonds	115
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	7.22
logP	8.1843
PSA	67
MR	211.345
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	373.35193
PM7_Total_Energy_ev	-7242.35692
PM7_Electronic_Energy_ev	-90315.84267
PM7_Dipole_Debye	78.63835
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.982
PM7_LUMO_Energy_ev	-7.018
PM7_COSMO_Area_square_ang	630.28
PM7_COSMO_Volue_cubic_ang	836.58
PM7_Electron_Affinity_ev	7.018
PM7_Ionization_Energy_ev	10.982
PM7_Energy_Gap_ev	3.964
PM7_Global_Hardness_ev	1.982
PM7_Global_Softness_ev	0.5045408678102926
PM7_Chemical_Potential_ev	-9
PM7_Electronigativity_ev	9
PM7_Back_Donation_Energy_ev	-0.4955
PM7_Electrophilicity_ev	20.433905146316853
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-(1-methylpiperidin-1-ium-4-yl)piperazin-4-ium-1-carboxamide
SMILES	c1c2c(c(c3c1nccn3)C)C=CC4(C2=CCC5(C4(CCC6(C5CC(CC6)(C)NC(=O)N7CC[NH+](CC7)C8CC[NH+](CC8)C)C)C)C)C
Canonical_SMILES	C[N@@H+]1CC[C@H](CC1)[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/C41H58N6O/c1-28-30-8-12-39(4)32(31(30)26-33-35(28)43-19-18-42-33)9-13-40(5)34-27-38(3,16-14-37(34,2)15-17-41(39,40)6)44-36(48)47-24-22-46(23-25-47)29-10-20-45(7)21-11-29/h8-9,12,18-19,26,29,34H,10-11,13-17,20-25,27H2,1-7H3,(H,44,48)/p+2/fC41H60N6O/h44-46H/q+2
InChI_3D	1S/C41H58N6O/c1-28-30-8-12-39(4)32(31(30)26-33-35(28)43-19-18-42-33)9-13-40(5)34-27-38(3,16-14-37(34,2)15-17-41(39,40)6)44-36(48)47-24-22-46(23-25-47)29-10-20-45(7)21-11-29/h8-9,12,18-19,26,29,34H,10-11,13-17,20-25,27H2,1-7H3,(H,44,48)/p+2/t34-,37-,38-,39-,40+,41-/m1/s1
AuxInfo	1/1/N:35,38,40,36,37,39,41,9,11,19,20,10,14,17,15,18,16,2,3,22,23,26,27,24,25,1,21,6,29,5,4,12,7,28,8,13,32,34,30,31,33,42,43,47,46,45,44,48/E:(10,11)(20,21)(22,23)(24,25)/F:m/E:m/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+N+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s4;d5;s1;s6s7;s5;d9;;s4d11;;s11;;s15;;s17;;;;s19;s20;;;s24;s25;s21;s19s20;s10s12;s14s28;s15s17s28;s16s30s31;s18s21;s6;s30;s31;s32;s33;s34;;s2d7;s3d8;s13s24s25;s26s27s29;s22s23s41;s13s34;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;s24;s25;s25;s26;s26;s27;s27;s28;s29;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s47;s45;s46;/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;;4.494,5.262,0;3.1559,6.3664,0;-1.7412,-.0155,0;5.1339,6.0372,0;3.7958,7.1417,0;1.4988,3.3915,0;.1576,4.4919,0;2.1363,4.1685,0;.7952,5.2689,0;-1.732,-1.0154,0;3.5083,5.4305,0;-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;6.5095,7.2955,0;-7.8389,-2.5681,0;-7.8367,-4.594,0;.5126,3.557,0;1.7877,5.111,0;4.788,6.981,0;.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;4.3259,4.7911,0;4.9288,5.0151,0;2.831,6.7465,0;2.7254,6.1121,0;-2.2327,-.1072,0;-1.9172,.4525,0;5.4576,5.6562,0;5.5658,6.2891,0;3.9611,7.6135,0;3.3603,7.3873,0;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;3.5118,4.9306,0;-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;6.5994,6.8036,0;6.4197,7.7873,0;7.0014,7.3853,0;.7239,1.7667,0;1.7812,5.611,0;4.783,7.481,0;
Duplicates	CHEMBL5192068_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192068_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192068_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192068_p7.sdf