CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103905_p7 (4027)

Formula C₄₂H₇₅N₅O₇

MW 762.08

InChIKey XNHONUPMEWIJMK-ZRKXDDPVNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 129

Number_Heavy_Atoms 54

Number_Rings 3

Number_Bonds 131

Rotat_Bonds 31

Unbranched_Chain 8

Chiral_Centers 5

ONatoms 12

HB_Donor 6

HB_Acceptor 5

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 4.84

logP 2.5915

PSA 170.65

MR 221.052

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -74.59423

PM7_Total_Energy_ev -9158.82069

PM7_Electronic_Energy_ev -124453.82174

PM7_Dipole_Debye 24.04686

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.24

PM7_LUMO_Energy_ev -4.648

PM7_COSMO_Area_square_ang 731.9

PM7_COSMO_Volue_cubic_ang 1049.8

PM7_Electron_Affinity_ev 4.648

PM7_Ionization_Energy_ev 13.24

PM7_Energy_Gap_ev 8.592

PM7_Global_Hardness_ev 4.296

PM7_Global_Softness_ev 0.23277467411545624

PM7_Chemical_Potential_ev -8.944

PM7_Electronigativity_ev 8.944

PM7_Back_Donation_Energy_ev -1.074

PM7_Electrophilicity_ev 9.3104208566108

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-4-[3-(2-hydroxyethylammonio)propylcarbamoyl]-5-methyl-hexyl]carbamoyl]pentyl]ammonium

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

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

InChI 1/C42H73N5O7/c1-5-6-18-36(45-38(28-33-16-11-8-12-17-33)42(52)47-24-19-34(20-25-47)54-30-53-4)41(51)46-37(27-32-14-9-7-10-15-32)39(49)29-35(31(2)3)40(50)44-22-13-21-43-23-26-48/h8,11-12,16-17,31-32,34-39,43,45,48-49H,5-7,9-10,13-15,18-30H2,1-4H3,(H,44,50)(H,46,51)/p+2/fC42H75N5O7/h43-46H/q+2

InChI_3D 1S/C42H73N5O7/c1-5-6-18-36(45-38(28-33-16-11-8-12-17-33)42(52)47-24-19-34(20-25-47)54-30-53-4)41(51)46-37(27-32-14-9-7-10-15-32)39(49)29-35(31(2)3)40(50)44-22-13-21-43-23-26-48/h8,11-12,16-17,31-32,34-39,43,45,48-49H,5-7,9-10,13-15,18-30H2,1-4H3,(H,44,50)(H,46,51)/p+2/t35-,36-,37-,38-,39-/m0/s1

AuxInfo 1/1/N:21,22,23,24,27,28,10,1,11,12,2,3,30,13,14,4,5,29,15,16,33,32,34,17,18,35,26,25,31,36,40,19,6,20,38,39,41,37,42,8,9,7,46,44,47,45,43,51,52,49,50,48,54,53/E:(2,3)(9,10)(11,12)(14,15)(16,17)(19,20)(24,25)/F:m/E:m/rA:129cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+N+OOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s10;s10;s11;s12;;;s15;s16;s13s14;s15s16;;;;;s6;s19;s21;s27;s28;;;s30;s30;;s34;;s7s25;s8s31;s9s29;s22s23s38;s26;s31s41;s7s17s18;s8s32;s9s41;s33s34;s37s39;d7;d8;d9;s35;s42;s20s36;s24s36;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s39;s40;s41;s42;s44;s45;s46;s47;s51;s52;s46;s47;/rC:-3.2462,-.6122,0;-3.7488,.2524,0;-2.2462,-.6151,0;-3.2462,1.1229,0;-1.7436,.2554,0;-2.241,1.1288,0;0,3.0104,0;-.9641,10.3405,0;-.7321,5.7425,0;-4.8636,4.177,0;-4.6909,5.162,0;-4.1007,3.5305,0;-3.7456,5.5039,0;-3.1554,3.8724,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.9731,4.8609,0;;2.134,8.7066,0;1.2679,10.2066,0;.9019,11.5726,0;2.5682,-3.0667,0;-1.366,2.6444,0;-2.0981,6.3764,0;1.634,7.8405,0;1.134,6.9745,0;.634,6.1085,0;-2.6962,12.3405,0;-.5981,8.9745,0;-1.8301,11.8405,0;-3.5622,12.8405,0;-5.2942,13.8405,0;-6.1603,14.3405,0;1.2841,-1.5333,0;-.866,3.5104,0;-.0981,9.8405,0;.134,5.2425,0;.4019,10.7066,0;-1.5981,7.2425,0;-1.0981,8.1085,0;0,2.0104,0;-.9641,11.3405,0;-.7321,6.7425,0;-4.4282,13.3405,0;-.366,4.3764,0;.866,3.5104,0;-1.8301,9.8405,0;-1.5981,5.2425,0;-7.0263,14.8405,0;-1.9641,8.6085,0;.642,-.7667,0;1.9261,-2.3,0;-3.4962,-1.0452,0;-4.2488,.2516,0;-1.9968,-1.0485,0;-3.4974,1.5552,0;-1.2436,.2539,0;-5.1149,3.7447,0;-5.3333,4.3485,0;-5.1909,5.162,0;-4.7772,5.6545,0;-3.8519,3.0967,0;-4.4849,3.2106,0;-3.9956,5.937,0;-3.3632,5.8261,0;-2.6554,3.8695,0;-3.0705,3.3797,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-2.5039,4.688,0;-.321,-.3833,0;2.567,8.4566,0;1.701,8.9566,0;2.384,9.1396,0;1.0179,9.7735,0;1.5179,10.6396,0;1.701,9.9566,0;1.3349,11.3226,0;.4689,11.8226,0;1.1519,12.0056,0;2.9515,-2.7456,0;2.1849,-3.3877,0;2.8892,-3.45,0;-1.799,2.8944,0;-.933,2.3944,0;-1.6651,6.1264,0;-2.5311,6.6264,0;1.201,8.0905,0;2.067,7.5905,0;.701,7.2245,0;1.567,6.7245,0;1.067,5.8585,0;.201,6.3585,0;-2.4462,12.7735,0;-2.9462,11.9075,0;-1.0311,9.2245,0;-.1651,8.7245,0;-2.0801,11.4075,0;-1.5801,12.2735,0;-3.3122,13.2735,0;-3.8122,12.4075,0;-5.5442,13.4075,0;-5.0442,14.2735,0;-5.9103,14.7735,0;-6.4103,13.9075,0;.9008,-1.8544,0;1.6674,-1.2123,0;-1.299,3.7604,0;.3349,9.5905,0;.567,4.9925,0;-.0311,10.9566,0;-2.0311,7.4925,0;-.6651,7.8585,0;-.5311,11.5905,0;-.299,6.9925,0;-4.1782,13.7735,0;-.799,4.6264,0;-7.0263,15.3405,0;-2.3971,8.3585,0;-4.6782,12.9075,0;.067,4.1264,0;

Duplicates CHEMBL103905_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103905_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103905_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103905_p7.sdf

Formula	C₄₂H₇₅N₅O₇
MW	762.08
InChIKey	XNHONUPMEWIJMK-ZRKXDDPVNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	129
Number_Heavy_Atoms	54
Number_Rings	3
Number_Bonds	131
Rotat_Bonds	31
Unbranched_Chain	8
Chiral_Centers	5
ONatoms	12
HB_Donor	6
HB_Acceptor	5
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	4.84
logP	2.5915
PSA	170.65
MR	221.052
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-74.59423
PM7_Total_Energy_ev	-9158.82069
PM7_Electronic_Energy_ev	-124453.82174
PM7_Dipole_Debye	24.04686
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.24
PM7_LUMO_Energy_ev	-4.648
PM7_COSMO_Area_square_ang	731.9
PM7_COSMO_Volue_cubic_ang	1049.8
PM7_Electron_Affinity_ev	4.648
PM7_Ionization_Energy_ev	13.24
PM7_Energy_Gap_ev	8.592
PM7_Global_Hardness_ev	4.296
PM7_Global_Softness_ev	0.23277467411545624
PM7_Chemical_Potential_ev	-8.944
PM7_Electronigativity_ev	8.944
PM7_Back_Donation_Energy_ev	-1.074
PM7_Electrophilicity_ev	9.3104208566108
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-4-[3-(2-hydroxyethylammonio)propylcarbamoyl]-5-methyl-hexyl]carbamoyl]pentyl]ammonium
SMILES	c1ccc(cc1)CC(C(=O)N2CCC(CC2)OCOC)[NH2+]C(C(=O)NC(CC3CCCCC3)C(CC(C(=O)NCCC[NH2+]CCO)C(C)C)O)CCCC
Canonical_SMILES	CCCC[C@@H](C(=O)N[C@H]([C@H](C[C@H](C(=O)NCCC[NH2+]CCO)C(C)C)O)CC1CCCCC1)[NH2+][C@H](C(=O)N1CC[C@H](CC1)OCOC)Cc1ccccc1
InChI	1/C42H73N5O7/c1-5-6-18-36(45-38(28-33-16-11-8-12-17-33)42(52)47-24-19-34(20-25-47)54-30-53-4)41(51)46-37(27-32-14-9-7-10-15-32)39(49)29-35(31(2)3)40(50)44-22-13-21-43-23-26-48/h8,11-12,16-17,31-32,34-39,43,45,48-49H,5-7,9-10,13-15,18-30H2,1-4H3,(H,44,50)(H,46,51)/p+2/fC42H75N5O7/h43-46H/q+2
InChI_3D	1S/C42H73N5O7/c1-5-6-18-36(45-38(28-33-16-11-8-12-17-33)42(52)47-24-19-34(20-25-47)54-30-53-4)41(51)46-37(27-32-14-9-7-10-15-32)39(49)29-35(31(2)3)40(50)44-22-13-21-43-23-26-48/h8,11-12,16-17,31-32,34-39,43,45,48-49H,5-7,9-10,13-15,18-30H2,1-4H3,(H,44,50)(H,46,51)/p+2/t35-,36-,37-,38-,39-/m0/s1
AuxInfo	1/1/N:21,22,23,24,27,28,10,1,11,12,2,3,30,13,14,4,5,29,15,16,33,32,34,17,18,35,26,25,31,36,40,19,6,20,38,39,41,37,42,8,9,7,46,44,47,45,43,51,52,49,50,48,54,53/E:(2,3)(9,10)(11,12)(14,15)(16,17)(19,20)(24,25)/F:m/E:m/rA:129cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+N+OOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s10;s10;s11;s12;;;s15;s16;s13s14;s15s16;;;;;s6;s19;s21;s27;s28;;;s30;s30;;s34;;s7s25;s8s31;s9s29;s22s23s38;s26;s31s41;s7s17s18;s8s32;s9s41;s33s34;s37s39;d7;d8;d9;s35;s42;s20s36;s24s36;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s39;s40;s41;s42;s44;s45;s46;s47;s51;s52;s46;s47;/rC:-3.2462,-.6122,0;-3.7488,.2524,0;-2.2462,-.6151,0;-3.2462,1.1229,0;-1.7436,.2554,0;-2.241,1.1288,0;0,3.0104,0;-.9641,10.3405,0;-.7321,5.7425,0;-4.8636,4.177,0;-4.6909,5.162,0;-4.1007,3.5305,0;-3.7456,5.5039,0;-3.1554,3.8724,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.9731,4.8609,0;;2.134,8.7066,0;1.2679,10.2066,0;.9019,11.5726,0;2.5682,-3.0667,0;-1.366,2.6444,0;-2.0981,6.3764,0;1.634,7.8405,0;1.134,6.9745,0;.634,6.1085,0;-2.6962,12.3405,0;-.5981,8.9745,0;-1.8301,11.8405,0;-3.5622,12.8405,0;-5.2942,13.8405,0;-6.1603,14.3405,0;1.2841,-1.5333,0;-.866,3.5104,0;-.0981,9.8405,0;.134,5.2425,0;.4019,10.7066,0;-1.5981,7.2425,0;-1.0981,8.1085,0;0,2.0104,0;-.9641,11.3405,0;-.7321,6.7425,0;-4.4282,13.3405,0;-.366,4.3764,0;.866,3.5104,0;-1.8301,9.8405,0;-1.5981,5.2425,0;-7.0263,14.8405,0;-1.9641,8.6085,0;.642,-.7667,0;1.9261,-2.3,0;-3.4962,-1.0452,0;-4.2488,.2516,0;-1.9968,-1.0485,0;-3.4974,1.5552,0;-1.2436,.2539,0;-5.1149,3.7447,0;-5.3333,4.3485,0;-5.1909,5.162,0;-4.7772,5.6545,0;-3.8519,3.0967,0;-4.4849,3.2106,0;-3.9956,5.937,0;-3.3632,5.8261,0;-2.6554,3.8695,0;-3.0705,3.3797,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-2.5039,4.688,0;-.321,-.3833,0;2.567,8.4566,0;1.701,8.9566,0;2.384,9.1396,0;1.0179,9.7735,0;1.5179,10.6396,0;1.701,9.9566,0;1.3349,11.3226,0;.4689,11.8226,0;1.1519,12.0056,0;2.9515,-2.7456,0;2.1849,-3.3877,0;2.8892,-3.45,0;-1.799,2.8944,0;-.933,2.3944,0;-1.6651,6.1264,0;-2.5311,6.6264,0;1.201,8.0905,0;2.067,7.5905,0;.701,7.2245,0;1.567,6.7245,0;1.067,5.8585,0;.201,6.3585,0;-2.4462,12.7735,0;-2.9462,11.9075,0;-1.0311,9.2245,0;-.1651,8.7245,0;-2.0801,11.4075,0;-1.5801,12.2735,0;-3.3122,13.2735,0;-3.8122,12.4075,0;-5.5442,13.4075,0;-5.0442,14.2735,0;-5.9103,14.7735,0;-6.4103,13.9075,0;.9008,-1.8544,0;1.6674,-1.2123,0;-1.299,3.7604,0;.3349,9.5905,0;.567,4.9925,0;-.0311,10.9566,0;-2.0311,7.4925,0;-.6651,7.8585,0;-.5311,11.5905,0;-.299,6.9925,0;-4.1782,13.7735,0;-.799,4.6264,0;-7.0263,15.3405,0;-2.3971,8.3585,0;-4.6782,12.9075,0;.067,4.1264,0;
Duplicates	CHEMBL103905_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103905_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103905_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103905_p7.sdf