CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187353_m1_s0_p7 (2529257)

Formula C₃₄H₅₀N₄O₈

MW 642.79

InChIKey URGYQMZPXVOLPM-WXSRYNLHNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 96

Number_Heavy_Atoms 46

Number_Rings 3

Number_Bonds 98

Rotat_Bonds 21

Unbranched_Chain 5

Chiral_Centers 4

ONatoms 12

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 4.13

logP 1.8383

PSA 186.75

MR 177.76

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -15.71572

PM7_Total_Energy_ev -7945.52713

PM7_Electronic_Energy_ev -93804.35077

PM7_Dipole_Debye 45.27838

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.768

PM7_LUMO_Energy_ev -5.756

PM7_COSMO_Area_square_ang 607.21

PM7_COSMO_Volue_cubic_ang 819.98

PM7_Electron_Affinity_ev 5.756

PM7_Ionization_Energy_ev 12.768

PM7_Energy_Gap_ev 7.012

PM7_Global_Hardness_ev 3.506

PM7_Global_Softness_ev 0.2852253280091272

PM7_Chemical_Potential_ev -9.262

PM7_Electronigativity_ev 9.262

PM7_Back_Donation_Energy_ev -0.8765

PM7_Electrophilicity_ev 12.233976611523103

OPENEYE_Name [(1~{R},2~{S})-1-[[(1~{S})-5-azaniumyl-1-[(1~{S})-1-[4-(2-hydroxy-2,2-diphenyl-acetyl)oxypiperidine-1-carbonyl]oxyethoxy]carbonyl-pentyl]carbamoyl]-2-methyl-butyl]ammonium

SMILES c1ccc(cc1)C(c2ccccc2)(C(=O)OC3CCN(CC3)C(=O)OC(C)OC(=O)C(CCCC[NH3+])NC(=O)C(C(C)CC)[NH3+])O

Canonical_SMILES [NH3+]CCCC[C@@H](C(=O)O[C@@H](OC(=O)N1CC[C@H](CC1)OC(=O)C(c1ccccc1)(c1ccccc1)O)C)NC(=O)[C@@H]([C@H](CC)C)[NH3+]

InChI 1/C34H48N4O8/c1-4-23(2)29(36)30(39)37-28(17-11-12-20-35)31(40)44-24(3)45-33(42)38-21-18-27(19-22-38)46-32(41)34(43,25-13-7-5-8-14-25)26-15-9-6-10-16-26/h5-10,13-16,23-24,27-29,43H,4,11-12,17-22,35-36H2,1-3H3,(H,37,39)/p+2/fC34H50N4O8/h35-37H/q+2

InChI_3D 1S/C34H48N4O8/c1-4-23(2)29(36)30(39)37-28(17-11-12-20-35)31(40)44-24(3)45-33(42)38-21-18-27(19-22-38)46-32(41)34(43,25-13-7-5-8-14-25)26-15-9-6-10-16-26/h5-10,13-16,23-24,27-29,43H,4,11-12,17-22,35-36H2,1-3H3,(H,37,39)/p+2/t23-,24-,28-,29+/m0/s1

AuxInfo 1/1/N:22,23,24,25,1,2,3,4,5,6,26,27,7,8,9,10,28,17,18,29,19,20,32,33,11,12,21,31,30,13,14,15,16,34,36,37,38,35,39,40,41,42,43,45,46,44/E:(5,6)(7,8,9,10)(13,14,15,16)(18,19)(21,22)(25,26)/F:m/E:m/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+N+NOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;s17;s18;s17s18;;;;s22;;s26;s26;s27;s13;s14s28;s23s25s30;s24;s11s12s15;s16s19s20;s29;s30;s13s31;d13;d14;d15;d16;s34;s15s21;s14s33;s16s33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s33;s36;s36;s37;s37;s38;s43;s36;s37;/rC:4.3057,-.6333,0;-1.4603,-5.462,0;3.3673,-.2877,0;4.4812,-1.6178,0;-.5219,-5.8077,0;-1.6358,-4.4775,0;2.5966,-.9331,0;3.7106,-2.2632,0;.2488,-5.1623,0;-.8652,-3.8322,0;2.7644,-1.9241,0;.081,-4.1713,0;-3.2321,7.8764,0;-1.7321,6.0104,0;.7807,-2.281,0;0,3.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-4.2321,4.8764,0;-5.2321,6.8764,0;-1.866,4.5104,0;-4.2321,5.8764,0;-.7321,8.0104,0;.2679,8.0104,0;-1.7321,8.0104,0;1.2679,8.0104,0;-4.2321,7.8764,0;-1.7321,7.0104,0;-4.2321,6.8764,0;-.866,4.5104,0;1.4227,-3.0477,0;0,2.0104,0;2.2679,8.0104,0;-4.2321,8.8764,0;-2.7321,7.0104,0;-2.7321,8.7425,0;-2.5981,5.5104,0;-.2043,-2.4537,0;.866,3.5104,0;2.0647,-3.8144,0;1.1236,-1.3417,0;-.866,5.5104,0;-.866,3.5104,0;4.689,-.3123,0;-1.8436,-5.7831,0;3.2816,.2049,0;4.9512,-1.7886,0;-.4362,-6.3003,0;-2.1058,-4.3068,0;2.1275,-.7602,0;3.7984,-2.7555,0;.7179,-5.3352,0;-.953,-3.3399,0;-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;-.321,-.3833,0;-3.7321,4.8764,0;-4.7321,4.8764,0;-4.2321,4.3764,0;-5.2321,7.3764,0;-5.2321,6.3764,0;-5.7321,6.8764,0;-1.866,4.0104,0;-1.866,5.0104,0;-2.366,4.5104,0;-4.7321,5.8764,0;-3.7321,5.8764,0;-.7321,7.5104,0;-.7321,8.5104,0;.2679,8.5104,0;.2679,7.5104,0;-2.2321,8.0104,0;-1.7321,8.5104,0;1.2679,8.5104,0;1.2679,7.5104,0;-4.7321,7.8764,0;-1.2321,7.0104,0;-3.7321,6.8764,0;-.366,4.5104,0;2.2679,8.5104,0;2.2679,7.5104,0;-4.7321,8.8764,0;-3.7321,8.8764,0;-2.9821,6.5774,0;1.8933,-4.284,0;2.7679,8.0104,0;-4.2321,9.3764,0;

Duplicates CHEMBL5187353_m1_s0_p7;CHEMBL5222100_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187353_m1_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187353_m1_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187353_m1_s0_p7.sdf

Formula	C₃₄H₅₀N₄O₈
MW	642.79
InChIKey	URGYQMZPXVOLPM-WXSRYNLHNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	96
Number_Heavy_Atoms	46
Number_Rings	3
Number_Bonds	98
Rotat_Bonds	21
Unbranched_Chain	5
Chiral_Centers	4
ONatoms	12
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	4.13
logP	1.8383
PSA	186.75
MR	177.76
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-15.71572
PM7_Total_Energy_ev	-7945.52713
PM7_Electronic_Energy_ev	-93804.35077
PM7_Dipole_Debye	45.27838
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.768
PM7_LUMO_Energy_ev	-5.756
PM7_COSMO_Area_square_ang	607.21
PM7_COSMO_Volue_cubic_ang	819.98
PM7_Electron_Affinity_ev	5.756
PM7_Ionization_Energy_ev	12.768
PM7_Energy_Gap_ev	7.012
PM7_Global_Hardness_ev	3.506
PM7_Global_Softness_ev	0.2852253280091272
PM7_Chemical_Potential_ev	-9.262
PM7_Electronigativity_ev	9.262
PM7_Back_Donation_Energy_ev	-0.8765
PM7_Electrophilicity_ev	12.233976611523103
OPENEYE_Name	[(1~{R},2~{S})-1-[[(1~{S})-5-azaniumyl-1-[(1~{S})-1-[4-(2-hydroxy-2,2-diphenyl-acetyl)oxypiperidine-1-carbonyl]oxyethoxy]carbonyl-pentyl]carbamoyl]-2-methyl-butyl]ammonium
SMILES	c1ccc(cc1)C(c2ccccc2)(C(=O)OC3CCN(CC3)C(=O)OC(C)OC(=O)C(CCCC[NH3+])NC(=O)C(C(C)CC)[NH3+])O
Canonical_SMILES	[NH3+]CCCC[C@@H](C(=O)O[C@@H](OC(=O)N1CC[C@H](CC1)OC(=O)C(c1ccccc1)(c1ccccc1)O)C)NC(=O)[C@@H]([C@H](CC)C)[NH3+]
InChI	1/C34H48N4O8/c1-4-23(2)29(36)30(39)37-28(17-11-12-20-35)31(40)44-24(3)45-33(42)38-21-18-27(19-22-38)46-32(41)34(43,25-13-7-5-8-14-25)26-15-9-6-10-16-26/h5-10,13-16,23-24,27-29,43H,4,11-12,17-22,35-36H2,1-3H3,(H,37,39)/p+2/fC34H50N4O8/h35-37H/q+2
InChI_3D	1S/C34H48N4O8/c1-4-23(2)29(36)30(39)37-28(17-11-12-20-35)31(40)44-24(3)45-33(42)38-21-18-27(19-22-38)46-32(41)34(43,25-13-7-5-8-14-25)26-15-9-6-10-16-26/h5-10,13-16,23-24,27-29,43H,4,11-12,17-22,35-36H2,1-3H3,(H,37,39)/p+2/t23-,24-,28-,29+/m0/s1
AuxInfo	1/1/N:22,23,24,25,1,2,3,4,5,6,26,27,7,8,9,10,28,17,18,29,19,20,32,33,11,12,21,31,30,13,14,15,16,34,36,37,38,35,39,40,41,42,43,45,46,44/E:(5,6)(7,8,9,10)(13,14,15,16)(18,19)(21,22)(25,26)/F:m/E:m/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+N+NOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;s17;s18;s17s18;;;;s22;;s26;s26;s27;s13;s14s28;s23s25s30;s24;s11s12s15;s16s19s20;s29;s30;s13s31;d13;d14;d15;d16;s34;s15s21;s14s33;s16s33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s33;s36;s36;s37;s37;s38;s43;s36;s37;/rC:4.3057,-.6333,0;-1.4603,-5.462,0;3.3673,-.2877,0;4.4812,-1.6178,0;-.5219,-5.8077,0;-1.6358,-4.4775,0;2.5966,-.9331,0;3.7106,-2.2632,0;.2488,-5.1623,0;-.8652,-3.8322,0;2.7644,-1.9241,0;.081,-4.1713,0;-3.2321,7.8764,0;-1.7321,6.0104,0;.7807,-2.281,0;0,3.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-4.2321,4.8764,0;-5.2321,6.8764,0;-1.866,4.5104,0;-4.2321,5.8764,0;-.7321,8.0104,0;.2679,8.0104,0;-1.7321,8.0104,0;1.2679,8.0104,0;-4.2321,7.8764,0;-1.7321,7.0104,0;-4.2321,6.8764,0;-.866,4.5104,0;1.4227,-3.0477,0;0,2.0104,0;2.2679,8.0104,0;-4.2321,8.8764,0;-2.7321,7.0104,0;-2.7321,8.7425,0;-2.5981,5.5104,0;-.2043,-2.4537,0;.866,3.5104,0;2.0647,-3.8144,0;1.1236,-1.3417,0;-.866,5.5104,0;-.866,3.5104,0;4.689,-.3123,0;-1.8436,-5.7831,0;3.2816,.2049,0;4.9512,-1.7886,0;-.4362,-6.3003,0;-2.1058,-4.3068,0;2.1275,-.7602,0;3.7984,-2.7555,0;.7179,-5.3352,0;-.953,-3.3399,0;-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;-.321,-.3833,0;-3.7321,4.8764,0;-4.7321,4.8764,0;-4.2321,4.3764,0;-5.2321,7.3764,0;-5.2321,6.3764,0;-5.7321,6.8764,0;-1.866,4.0104,0;-1.866,5.0104,0;-2.366,4.5104,0;-4.7321,5.8764,0;-3.7321,5.8764,0;-.7321,7.5104,0;-.7321,8.5104,0;.2679,8.5104,0;.2679,7.5104,0;-2.2321,8.0104,0;-1.7321,8.5104,0;1.2679,8.5104,0;1.2679,7.5104,0;-4.7321,7.8764,0;-1.2321,7.0104,0;-3.7321,6.8764,0;-.366,4.5104,0;2.2679,8.5104,0;2.2679,7.5104,0;-4.7321,8.8764,0;-3.7321,8.8764,0;-2.9821,6.5774,0;1.8933,-4.284,0;2.7679,8.0104,0;-4.2321,9.3764,0;
Duplicates	CHEMBL5187353_m1_s0_p7;CHEMBL5222100_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187353_m1_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187353_m1_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187353_m1_s0_p7.sdf