CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101075_p7 (1144)

Formula C₄₄H₇₀N₅O₆

MW 765.07

InChIKey RPQFOGSNYUPJAG-FQLBTYQVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 125

Number_Heavy_Atoms 55

Number_Rings 4

Number_Bonds 128

Rotat_Bonds 27

Unbranched_Chain 4

Chiral_Centers 5

ONatoms 11

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 6.6

logP 5.2834

PSA 146.7

MR 223.692

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -169.4126

PM7_Total_Energy_ev -9048.98349

PM7_Electronic_Energy_ev -123278.09778

PM7_Dipole_Debye 7.0558

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.368

PM7_LUMO_Energy_ev -2.968

PM7_COSMO_Area_square_ang 729.31

PM7_COSMO_Volue_cubic_ang 1028.61

PM7_Electron_Affinity_ev 2.968

PM7_Ionization_Energy_ev 11.368

PM7_Energy_Gap_ev 8.4

PM7_Global_Hardness_ev 4.2

PM7_Global_Softness_ev 0.23809523809523808

PM7_Chemical_Potential_ev -7.168

PM7_Electronigativity_ev 7.168

PM7_Back_Donation_Energy_ev -1.05

PM7_Electrophilicity_ev 6.116693333333333

OPENEYE_Name [(1~{S})-1-benzyl-2-[4-(methoxymethoxy)-1-piperidyl]-2-oxo-ethyl]-[(1~{S})-1-[[(1~{S},2~{S},4~{S})-1-(cyclohexylmethyl)-2-hydroxy-5-methyl-4-[2-(2-pyridyl)ethylcarbamoyl]hexyl]carbamoyl]pentyl]ammonium

SMILES c1ccc(cc1)CC(C(=O)N2CCC(CC2)OCOC)[NH2+]C(C(=O)NC(CC3CCCCC3)C(CC(C(=O)NCCc4ccccn4)C(C)C)O)CCCC

Canonical_SMILES CCCC[C@@H](C(=O)N[C@H]([C@H](C[C@H](C(=O)NCCc1ccccn1)C(C)C)O)CC1CCCCC1)[NH2+][C@H](C(=O)N1CC[C@H](CC1)OCOC)Cc1ccccc1

InChI 1/C44H69N5O6/c1-5-6-20-38(47-40(29-34-17-11-8-12-18-34)44(53)49-26-22-36(23-27-49)55-31-54-4)43(52)48-39(28-33-15-9-7-10-16-33)41(50)30-37(32(2)3)42(51)46-25-21-35-19-13-14-24-45-35/h8,11-14,17-19,24,32-33,36-41,47,50H,5-7,9-10,15-16,20-23,25-31H2,1-4H3,(H,46,51)(H,48,52)/p+1/fC44H70N5O6/h46-48H/q+1

InChI_3D 1S/C44H69N5O6/c1-5-6-20-38(47-40(29-34-17-11-8-12-18-34)44(53)49-26-22-36(23-27-49)55-31-54-4)43(52)48-39(28-33-15-9-7-10-16-33)41(50)30-37(32(2)3)42(51)46-25-21-35-19-13-14-24-45-35/h8,11-14,17-19,24,32-33,36-41,47,50H,5-7,9-10,15-16,20-23,25-31H2,1-4H3,(H,46,51)(H,48,52)/p+1/t37-,38-,39-,40-,41-/m0/s1

AuxInfo 1/1/N:26,27,28,29,33,34,15,1,16,17,2,3,4,5,18,19,6,7,8,35,31,20,21,9,37,22,23,32,30,36,38,42,24,10,11,25,40,41,43,39,44,13,14,12,45,47,49,48,46,53,51,52,50,55,54/E:(2,3)(9,10)(11,12)(15,16)(17,18)(22,23)(26,27)/F:m/E:m/rA:125cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;;;;;s15;s15;s16;s17;;;s20;s21;s18s19;s20s21;;;;;s10;s11;s24;s26;s33;s34;;s31;;s12s30;s13s36;s14s35;s27s28s40;s32;s36s43;d9s11;s12s22s23;s13s37;s14s43;s39s41;d12;d13;d14;s44;s25s38;s29s38;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s40;s41;s42;s43;s44;s47;s48;s49;s53;s49;/rC:-10.5687,1.8614,0;-9.7056,1.3563,0;-10.5687,2.8614,0;;-.8675,.4975,0;-8.8336,1.8563,0;-9.6966,3.3614,0;.8675,.4975,0;-.8675,1.5027,0;-8.8247,2.8614,0;.8675,1.5027,0;-7.5871,4.7238,0;-.2599,3.7381,0;-4.8573,3.9837,0;-6.4349,-.1432,0;-5.4494,.0266,0;-7.0792,.6216,0;-5.1047,.9709,0;-6.7344,1.5659,0;-5.1974,7.1088,0;-6.6973,7.9807,0;-5.7025,6.2397,0;-7.2025,7.1117,0;-5.7454,1.7453,0;-5.6973,7.9749,0;-1.8847,6.841,0;-.3873,5.9705,0;.9777,5.6005,0;-6.5038,12.6559,0;-7.9572,3.3589,0;1.735,2.0001,0;-4.2273,2.6158,0;-2.7522,6.3435,0;-3.6197,5.8461,0;-4.4872,5.3486,0;-1.6248,4.1081,0;1.2376,2.8676,0;-6.1643,10.6849,0;-7.0897,3.8563,0;-.7573,4.6056,0;-5.3547,4.8512,0;.1102,5.103,0;-3.3598,3.1133,0;-2.4923,3.6107,0;0,2.0104,0;-6.7077,6.2368,0;.7401,3.7351,0;-3.8573,3.9808,0;-6.2222,4.3538,0;-8.5871,4.7268,0;-.7624,2.8735,0;-5.3598,3.1192,0;-1.9949,2.7432,0;-5.9945,9.6994,0;-6.334,11.6704,0;-11.0025,1.6126,0;-9.7078,.8563,0;-11.0013,3.1121,0;0,-.5,0;-1.3001,.2469,0;-8.4021,1.6038,0;-9.6966,3.8614,0;1.3001,.2469,0;-1.3012,1.7514,0;-6.8679,-.3932,0;-6.2648,-.6134,0;-5.4508,-.4734,0;-4.9571,-.0612,0;-7.5122,.8716,0;-7.4002,.2383,0;-4.6724,.7196,0;-4.7814,1.3523,0;-6.7359,2.0659,0;-7.2269,1.6522,0;-4.814,7.4298,0;-4.815,6.7866,0;-7.1665,8.1536,0;-6.6081,8.4727,0;-5.2328,6.0683,0;-5.7889,5.7472,0;-7.5877,6.7929,0;-7.584,7.4349,0;-5.9169,2.215,0;-5.2272,8.1449,0;-1.636,6.4072,0;-2.1334,7.2747,0;-1.451,7.0897,0;-.821,5.7218,0;-.636,6.4043,0;.0465,6.2192,0;.7289,6.0342,0;1.2264,5.1667,0;1.4114,5.8492,0;-6.9966,12.571,0;-6.0111,12.7408,0;-6.5887,13.1486,0;-7.7085,2.9251,0;-8.2059,3.7926,0;1.9837,1.5664,0;2.1687,2.2489,0;-4.476,3.0496,0;-3.9786,2.1821,0;-3.0009,6.7773,0;-2.5035,5.9098,0;-3.8684,6.2798,0;-3.371,5.4123,0;-4.7359,5.7824,0;-4.2385,4.9149,0;-1.3761,3.6744,0;-1.8735,4.5419,0;.8038,2.6189,0;1.6713,3.1164,0;-6.657,10.6,0;-5.6715,10.7698,0;-6.841,3.4226,0;-1.006,5.0393,0;-5.6034,5.2849,0;.3589,4.6693,0;-3.1111,2.6795,0;-2.741,4.0444,0;.9914,4.1674,0;-3.606,4.413,0;-5.9735,3.92,0;-2.2462,2.3109,0;-6.4709,4.7875,0;

Duplicates CHEMBL101075_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101075_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101075_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101075_p7.sdf

Formula	C₄₄H₇₀N₅O₆
MW	765.07
InChIKey	RPQFOGSNYUPJAG-FQLBTYQVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	125
Number_Heavy_Atoms	55
Number_Rings	4
Number_Bonds	128
Rotat_Bonds	27
Unbranched_Chain	4
Chiral_Centers	5
ONatoms	11
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	6.6
logP	5.2834
PSA	146.7
MR	223.692
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-169.4126
PM7_Total_Energy_ev	-9048.98349
PM7_Electronic_Energy_ev	-123278.09778
PM7_Dipole_Debye	7.0558
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.368
PM7_LUMO_Energy_ev	-2.968
PM7_COSMO_Area_square_ang	729.31
PM7_COSMO_Volue_cubic_ang	1028.61
PM7_Electron_Affinity_ev	2.968
PM7_Ionization_Energy_ev	11.368
PM7_Energy_Gap_ev	8.4
PM7_Global_Hardness_ev	4.2
PM7_Global_Softness_ev	0.23809523809523808
PM7_Chemical_Potential_ev	-7.168
PM7_Electronigativity_ev	7.168
PM7_Back_Donation_Energy_ev	-1.05
PM7_Electrophilicity_ev	6.116693333333333
OPENEYE_Name	[(1~{S})-1-benzyl-2-[4-(methoxymethoxy)-1-piperidyl]-2-oxo-ethyl]-[(1~{S})-1-[[(1~{S},2~{S},4~{S})-1-(cyclohexylmethyl)-2-hydroxy-5-methyl-4-[2-(2-pyridyl)ethylcarbamoyl]hexyl]carbamoyl]pentyl]ammonium
SMILES	c1ccc(cc1)CC(C(=O)N2CCC(CC2)OCOC)[NH2+]C(C(=O)NC(CC3CCCCC3)C(CC(C(=O)NCCc4ccccn4)C(C)C)O)CCCC
Canonical_SMILES	CCCC[C@@H](C(=O)N[C@H]([C@H](C[C@H](C(=O)NCCc1ccccn1)C(C)C)O)CC1CCCCC1)[NH2+][C@H](C(=O)N1CC[C@H](CC1)OCOC)Cc1ccccc1
InChI	1/C44H69N5O6/c1-5-6-20-38(47-40(29-34-17-11-8-12-18-34)44(53)49-26-22-36(23-27-49)55-31-54-4)43(52)48-39(28-33-15-9-7-10-16-33)41(50)30-37(32(2)3)42(51)46-25-21-35-19-13-14-24-45-35/h8,11-14,17-19,24,32-33,36-41,47,50H,5-7,9-10,15-16,20-23,25-31H2,1-4H3,(H,46,51)(H,48,52)/p+1/fC44H70N5O6/h46-48H/q+1
InChI_3D	1S/C44H69N5O6/c1-5-6-20-38(47-40(29-34-17-11-8-12-18-34)44(53)49-26-22-36(23-27-49)55-31-54-4)43(52)48-39(28-33-15-9-7-10-16-33)41(50)30-37(32(2)3)42(51)46-25-21-35-19-13-14-24-45-35/h8,11-14,17-19,24,32-33,36-41,47,50H,5-7,9-10,15-16,20-23,25-31H2,1-4H3,(H,46,51)(H,48,52)/p+1/t37-,38-,39-,40-,41-/m0/s1
AuxInfo	1/1/N:26,27,28,29,33,34,15,1,16,17,2,3,4,5,18,19,6,7,8,35,31,20,21,9,37,22,23,32,30,36,38,42,24,10,11,25,40,41,43,39,44,13,14,12,45,47,49,48,46,53,51,52,50,55,54/E:(2,3)(9,10)(11,12)(15,16)(17,18)(22,23)(26,27)/F:m/E:m/rA:125cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;;;;;s15;s15;s16;s17;;;s20;s21;s18s19;s20s21;;;;;s10;s11;s24;s26;s33;s34;;s31;;s12s30;s13s36;s14s35;s27s28s40;s32;s36s43;d9s11;s12s22s23;s13s37;s14s43;s39s41;d12;d13;d14;s44;s25s38;s29s38;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s40;s41;s42;s43;s44;s47;s48;s49;s53;s49;/rC:-10.5687,1.8614,0;-9.7056,1.3563,0;-10.5687,2.8614,0;;-.8675,.4975,0;-8.8336,1.8563,0;-9.6966,3.3614,0;.8675,.4975,0;-.8675,1.5027,0;-8.8247,2.8614,0;.8675,1.5027,0;-7.5871,4.7238,0;-.2599,3.7381,0;-4.8573,3.9837,0;-6.4349,-.1432,0;-5.4494,.0266,0;-7.0792,.6216,0;-5.1047,.9709,0;-6.7344,1.5659,0;-5.1974,7.1088,0;-6.6973,7.9807,0;-5.7025,6.2397,0;-7.2025,7.1117,0;-5.7454,1.7453,0;-5.6973,7.9749,0;-1.8847,6.841,0;-.3873,5.9705,0;.9777,5.6005,0;-6.5038,12.6559,0;-7.9572,3.3589,0;1.735,2.0001,0;-4.2273,2.6158,0;-2.7522,6.3435,0;-3.6197,5.8461,0;-4.4872,5.3486,0;-1.6248,4.1081,0;1.2376,2.8676,0;-6.1643,10.6849,0;-7.0897,3.8563,0;-.7573,4.6056,0;-5.3547,4.8512,0;.1102,5.103,0;-3.3598,3.1133,0;-2.4923,3.6107,0;0,2.0104,0;-6.7077,6.2368,0;.7401,3.7351,0;-3.8573,3.9808,0;-6.2222,4.3538,0;-8.5871,4.7268,0;-.7624,2.8735,0;-5.3598,3.1192,0;-1.9949,2.7432,0;-5.9945,9.6994,0;-6.334,11.6704,0;-11.0025,1.6126,0;-9.7078,.8563,0;-11.0013,3.1121,0;0,-.5,0;-1.3001,.2469,0;-8.4021,1.6038,0;-9.6966,3.8614,0;1.3001,.2469,0;-1.3012,1.7514,0;-6.8679,-.3932,0;-6.2648,-.6134,0;-5.4508,-.4734,0;-4.9571,-.0612,0;-7.5122,.8716,0;-7.4002,.2383,0;-4.6724,.7196,0;-4.7814,1.3523,0;-6.7359,2.0659,0;-7.2269,1.6522,0;-4.814,7.4298,0;-4.815,6.7866,0;-7.1665,8.1536,0;-6.6081,8.4727,0;-5.2328,6.0683,0;-5.7889,5.7472,0;-7.5877,6.7929,0;-7.584,7.4349,0;-5.9169,2.215,0;-5.2272,8.1449,0;-1.636,6.4072,0;-2.1334,7.2747,0;-1.451,7.0897,0;-.821,5.7218,0;-.636,6.4043,0;.0465,6.2192,0;.7289,6.0342,0;1.2264,5.1667,0;1.4114,5.8492,0;-6.9966,12.571,0;-6.0111,12.7408,0;-6.5887,13.1486,0;-7.7085,2.9251,0;-8.2059,3.7926,0;1.9837,1.5664,0;2.1687,2.2489,0;-4.476,3.0496,0;-3.9786,2.1821,0;-3.0009,6.7773,0;-2.5035,5.9098,0;-3.8684,6.2798,0;-3.371,5.4123,0;-4.7359,5.7824,0;-4.2385,4.9149,0;-1.3761,3.6744,0;-1.8735,4.5419,0;.8038,2.6189,0;1.6713,3.1164,0;-6.657,10.6,0;-5.6715,10.7698,0;-6.841,3.4226,0;-1.006,5.0393,0;-5.6034,5.2849,0;.3589,4.6693,0;-3.1111,2.6795,0;-2.741,4.0444,0;.9914,4.1674,0;-3.606,4.413,0;-5.9735,3.92,0;-2.2462,2.3109,0;-6.4709,4.7875,0;
Duplicates	CHEMBL101075_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101075_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101075_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101075_p7.sdf