CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192305_p0 (2534679)

Formula C₄₄H₆₁N₇O₇

MW 800.01

InChIKey BMMQCNYANQWSQJ-ORGXQUGPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 119

Number_Heavy_Atoms 58

Number_Rings 4

Number_Bonds 122

Rotat_Bonds 28

Unbranched_Chain 5

Chiral_Centers 4

ONatoms 14

HB_Donor 7

HB_Acceptor 6

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP 3.21

logP 4.8573

PSA 218.21

MR 225.722

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -279.72144

PM7_Total_Energy_ev -9600.61426

PM7_Electronic_Energy_ev -115345.2559

PM7_Dipole_Debye 4.21282

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.993

PM7_LUMO_Energy_ev 0.014

PM7_COSMO_Area_square_ang 792.88

PM7_COSMO_Volue_cubic_ang 1021.9

PM7_Electron_Affinity_ev -0.014

PM7_Ionization_Energy_ev 8.993

PM7_Energy_Gap_ev 9.007

PM7_Global_Hardness_ev 4.5035

PM7_Global_Softness_ev 0.22204951704230044

PM7_Chemical_Potential_ev -4.4895

PM7_Electronigativity_ev 4.4895

PM7_Back_Donation_Energy_ev -1.125875

PM7_Electrophilicity_ev 2.23777176085267

OPENEYE_Name (2~{S})-6-amino-~{N}-[(1~{R})-2-amino-1-benzyl-2-oxo-ethyl]-2-[[(2~{S})-2-[[(2~{S})-2-[3-[4-(2-benzylphenoxy)-1-piperidyl]propanoylamino]-3-methyl-butanoyl]amino]-3-hydroxy-propanoyl]amino]hexanamide

SMILES c1ccc(cc1)Cc2ccccc2OC3CCN(CC3)CCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)Cc4ccccc4)CCCCN)CO)C(C)C

Canonical_SMILES NCCCC[C@@H](C(=O)N[C@@H](C(=O)N)Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)CCN1CC[C@H](CC1)Oc1ccccc1Cc1ccccc1)CO

InChI 1/C44H61N7O7/c1-30(2)40(50-39(53)22-26-51-24-20-34(21-25-51)58-38-19-10-9-17-33(38)27-31-13-5-3-6-14-31)44(57)49-37(29-52)43(56)47-35(18-11-12-23-45)42(55)48-36(41(46)54)28-32-15-7-4-8-16-32/h3-10,13-17,19,30,34-37,40,52H,11-12,18,20-29,45H2,1-2H3,(H2,46,54)(H,47,56)(H,48,55)(H,49,57)(H,50,53)/f/h47-50H,46H2

InChI_3D 1S/C44H61N7O7/c1-30(2)40(50-39(53)22-26-51-24-20-34(21-25-51)58-38-19-10-9-17-33(38)27-31-13-5-3-6-14-31)44(57)49-37(29-52)43(56)47-35(18-11-12-23-45)42(55)48-36(41(46)54)28-32-15-7-4-8-16-32/h3-10,13-17,19,30,34-37,40,52H,11-12,18,20-29,45H2,1-2H3,(H2,46,54)(H,47,56)(H,48,55)(H,49,57)(H,50,53)/t35-,36+,37-,40-/m0/s1

AuxInfo 1/1/N:29,30,1,2,3,4,5,6,7,8,34,35,9,10,11,12,13,36,14,24,25,33,38,26,27,37,31,32,39,44,15,16,17,28,41,40,42,18,19,43,20,21,22,23,47,46,50,49,51,48,45,57,52,53,54,55,56,58/E:(1,2)(5,6)(7,8)(13,14)(15,16)(20,21)(24,25)/F:m/E:m/rA:119cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;s3;d4;s5;d6;s7;s8;d9s10;d11s12;d13;d14s17;;;;;;;;s24;s25;s24s25;;;s15s17;s16;s19;;s34;s34;s33;s35;;s20s32;s21s36;s22s39;s23;s29s30s43;s26s27s37;s20;s38;s19s43;s21s40;s22s41;s23s42;d19;d20;d21;d22;d23;s39;s18s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s41;s42;s43;s44;s46;s46;s47;s47;s48;s49;s50;s51;s57;/rC:5.3736,-2.3745,0;6.7321,14.7529,0;5.0306,-3.3139,0;4.736,-1.6041,0;7.5996,14.2554,0;5.8646,14.2554,0;.0912,-4.1695,0;-.5531,-3.4047,0;4.04,-3.4846,0;3.7454,-1.7748,0;7.5996,13.2502,0;5.8645,13.2502,0;1.0767,-3.9997,0;-.2083,-2.4604,0;3.3924,-2.7159,0;6.7321,12.7425,0;1.4214,-3.0554,0;.7807,-2.281,0;0,5.0104,0;7.7321,10.7425,0;5.2321,9.8764,0;3.366,8.3764,0;1.866,6.5104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-.134,7.5104,0;-1.134,6.5104,0;2.4069,-2.8856,0;6.7321,11.7425,0;0,4.0104,0;3.2321,10.8764,0;3.2321,11.8764,0;3.2321,9.8764,0;0,3.0104,0;3.2321,12.8764,0;3.366,6.3764,0;6.7321,10.7425,0;4.2321,9.8764,0;3.366,7.3764,0;.866,6.5104,0;-.134,6.5104,0;0,2.0104,0;8.232,9.8764,0;3.2321,13.8764,0;.866,5.5104,0;5.7321,10.7425,0;4.2321,8.8764,0;2.366,7.3764,0;-.866,5.5104,0;8.2321,11.6085,0;5.7321,9.0104,0;2.5,8.8764,0;2.366,5.6444,0;3.366,5.3764,0;1.1236,-1.3417,0;5.8664,-2.2896,0;6.7321,15.2529,0;5.3511,-3.6977,0;4.9096,-1.1352,0;8.0322,14.506,0;5.4319,14.506,0;-.0802,-4.6392,0;-1.0454,-3.4918,0;3.8686,-3.9542,0;3.4267,-1.3895,0;8.0333,13.0014,0;5.4308,13.0014,0;1.3972,-4.3835,0;-.5305,-2.0781,0;-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;.366,7.5104,0;-.634,7.5104,0;-.134,8.0104,0;-1.134,6.0104,0;-1.134,7.0104,0;-1.634,6.5104,0;2.4918,-3.3784,0;2.322,-2.3929,0;7.2321,11.7425,0;6.2321,11.7425,0;-.5,4.0104,0;.5,4.0104,0;3.7321,10.8764,0;2.7321,10.8764,0;2.7321,11.8764,0;3.7321,11.8764,0;3.2321,9.3764,0;2.7321,9.8764,0;-.5,3.0104,0;.5,3.0104,0;2.7321,12.8764,0;3.7321,12.8764,0;3.866,6.3764,0;2.866,6.3764,0;6.7321,10.2425,0;4.2321,10.3764,0;3.866,7.3764,0;.866,7.0104,0;-.134,6.0104,0;8.732,9.8764,0;7.982,9.4434,0;2.799,14.1264,0;3.6651,14.1264,0;1.299,5.2604,0;5.4821,11.1755,0;4.6651,8.6264,0;2.116,7.8094,0;3.799,5.1264,0;

Duplicates CHEMBL5192305_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192305_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192305_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192305_p0.sdf

Formula	C₄₄H₆₁N₇O₇
MW	800.01
InChIKey	BMMQCNYANQWSQJ-ORGXQUGPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	119
Number_Heavy_Atoms	58
Number_Rings	4
Number_Bonds	122
Rotat_Bonds	28
Unbranched_Chain	5
Chiral_Centers	4
ONatoms	14
HB_Donor	7
HB_Acceptor	6
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	3.21
logP	4.8573
PSA	218.21
MR	225.722
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-279.72144
PM7_Total_Energy_ev	-9600.61426
PM7_Electronic_Energy_ev	-115345.2559
PM7_Dipole_Debye	4.21282
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.993
PM7_LUMO_Energy_ev	0.014
PM7_COSMO_Area_square_ang	792.88
PM7_COSMO_Volue_cubic_ang	1021.9
PM7_Electron_Affinity_ev	-0.014
PM7_Ionization_Energy_ev	8.993
PM7_Energy_Gap_ev	9.007
PM7_Global_Hardness_ev	4.5035
PM7_Global_Softness_ev	0.22204951704230044
PM7_Chemical_Potential_ev	-4.4895
PM7_Electronigativity_ev	4.4895
PM7_Back_Donation_Energy_ev	-1.125875
PM7_Electrophilicity_ev	2.23777176085267
OPENEYE_Name	(2~{S})-6-amino-~{N}-[(1~{R})-2-amino-1-benzyl-2-oxo-ethyl]-2-[[(2~{S})-2-[[(2~{S})-2-[3-[4-(2-benzylphenoxy)-1-piperidyl]propanoylamino]-3-methyl-butanoyl]amino]-3-hydroxy-propanoyl]amino]hexanamide
SMILES	c1ccc(cc1)Cc2ccccc2OC3CCN(CC3)CCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)Cc4ccccc4)CCCCN)CO)C(C)C
Canonical_SMILES	NCCCC[C@@H](C(=O)N[C@@H](C(=O)N)Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)CCN1CC[C@H](CC1)Oc1ccccc1Cc1ccccc1)CO
InChI	1/C44H61N7O7/c1-30(2)40(50-39(53)22-26-51-24-20-34(21-25-51)58-38-19-10-9-17-33(38)27-31-13-5-3-6-14-31)44(57)49-37(29-52)43(56)47-35(18-11-12-23-45)42(55)48-36(41(46)54)28-32-15-7-4-8-16-32/h3-10,13-17,19,30,34-37,40,52H,11-12,18,20-29,45H2,1-2H3,(H2,46,54)(H,47,56)(H,48,55)(H,49,57)(H,50,53)/f/h47-50H,46H2
InChI_3D	1S/C44H61N7O7/c1-30(2)40(50-39(53)22-26-51-24-20-34(21-25-51)58-38-19-10-9-17-33(38)27-31-13-5-3-6-14-31)44(57)49-37(29-52)43(56)47-35(18-11-12-23-45)42(55)48-36(41(46)54)28-32-15-7-4-8-16-32/h3-10,13-17,19,30,34-37,40,52H,11-12,18,20-29,45H2,1-2H3,(H2,46,54)(H,47,56)(H,48,55)(H,49,57)(H,50,53)/t35-,36+,37-,40-/m0/s1
AuxInfo	1/1/N:29,30,1,2,3,4,5,6,7,8,34,35,9,10,11,12,13,36,14,24,25,33,38,26,27,37,31,32,39,44,15,16,17,28,41,40,42,18,19,43,20,21,22,23,47,46,50,49,51,48,45,57,52,53,54,55,56,58/E:(1,2)(5,6)(7,8)(13,14)(15,16)(20,21)(24,25)/F:m/E:m/rA:119cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;s3;d4;s5;d6;s7;s8;d9s10;d11s12;d13;d14s17;;;;;;;;s24;s25;s24s25;;;s15s17;s16;s19;;s34;s34;s33;s35;;s20s32;s21s36;s22s39;s23;s29s30s43;s26s27s37;s20;s38;s19s43;s21s40;s22s41;s23s42;d19;d20;d21;d22;d23;s39;s18s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s41;s42;s43;s44;s46;s46;s47;s47;s48;s49;s50;s51;s57;/rC:5.3736,-2.3745,0;6.7321,14.7529,0;5.0306,-3.3139,0;4.736,-1.6041,0;7.5996,14.2554,0;5.8646,14.2554,0;.0912,-4.1695,0;-.5531,-3.4047,0;4.04,-3.4846,0;3.7454,-1.7748,0;7.5996,13.2502,0;5.8645,13.2502,0;1.0767,-3.9997,0;-.2083,-2.4604,0;3.3924,-2.7159,0;6.7321,12.7425,0;1.4214,-3.0554,0;.7807,-2.281,0;0,5.0104,0;7.7321,10.7425,0;5.2321,9.8764,0;3.366,8.3764,0;1.866,6.5104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-.134,7.5104,0;-1.134,6.5104,0;2.4069,-2.8856,0;6.7321,11.7425,0;0,4.0104,0;3.2321,10.8764,0;3.2321,11.8764,0;3.2321,9.8764,0;0,3.0104,0;3.2321,12.8764,0;3.366,6.3764,0;6.7321,10.7425,0;4.2321,9.8764,0;3.366,7.3764,0;.866,6.5104,0;-.134,6.5104,0;0,2.0104,0;8.232,9.8764,0;3.2321,13.8764,0;.866,5.5104,0;5.7321,10.7425,0;4.2321,8.8764,0;2.366,7.3764,0;-.866,5.5104,0;8.2321,11.6085,0;5.7321,9.0104,0;2.5,8.8764,0;2.366,5.6444,0;3.366,5.3764,0;1.1236,-1.3417,0;5.8664,-2.2896,0;6.7321,15.2529,0;5.3511,-3.6977,0;4.9096,-1.1352,0;8.0322,14.506,0;5.4319,14.506,0;-.0802,-4.6392,0;-1.0454,-3.4918,0;3.8686,-3.9542,0;3.4267,-1.3895,0;8.0333,13.0014,0;5.4308,13.0014,0;1.3972,-4.3835,0;-.5305,-2.0781,0;-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;.366,7.5104,0;-.634,7.5104,0;-.134,8.0104,0;-1.134,6.0104,0;-1.134,7.0104,0;-1.634,6.5104,0;2.4918,-3.3784,0;2.322,-2.3929,0;7.2321,11.7425,0;6.2321,11.7425,0;-.5,4.0104,0;.5,4.0104,0;3.7321,10.8764,0;2.7321,10.8764,0;2.7321,11.8764,0;3.7321,11.8764,0;3.2321,9.3764,0;2.7321,9.8764,0;-.5,3.0104,0;.5,3.0104,0;2.7321,12.8764,0;3.7321,12.8764,0;3.866,6.3764,0;2.866,6.3764,0;6.7321,10.2425,0;4.2321,10.3764,0;3.866,7.3764,0;.866,7.0104,0;-.134,6.0104,0;8.732,9.8764,0;7.982,9.4434,0;2.799,14.1264,0;3.6651,14.1264,0;1.299,5.2604,0;5.4821,11.1755,0;4.6651,8.6264,0;2.116,7.8094,0;3.799,5.1264,0;
Duplicates	CHEMBL5192305_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192305_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192305_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192305_p0.sdf