CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199194_p7 (2542146)

Formula C₄₂H₄₉N₄O₇

MW 721.87

InChIKey NSNUEFGGCSNMHU-MHYFORGVNA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 102

Number_Heavy_Atoms 53

Number_Rings 5

Number_Bonds 106

Rotat_Bonds 23

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 11

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 5.51

logP 5.2708

PSA 166.62

MR 204.457

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -74.70783

PM7_Total_Energy_ev -8625.74566

PM7_Electronic_Energy_ev -107649.08018

PM7_Dipole_Debye 16.3487

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.133

PM7_LUMO_Energy_ev -2.988

PM7_COSMO_Area_square_ang 636.82

PM7_COSMO_Volue_cubic_ang 907.8

PM7_Electron_Affinity_ev 2.988

PM7_Ionization_Energy_ev 10.133

PM7_Energy_Gap_ev 7.145

PM7_Global_Hardness_ev 3.5725

PM7_Global_Softness_ev 0.27991602519244224

PM7_Chemical_Potential_ev -6.5605

PM7_Electronigativity_ev 6.5605

PM7_Back_Donation_Energy_ev -0.893125

PM7_Electrophilicity_ev 6.023815290412876

OPENEYE_Name [(1~{R},2~{S})-3-[[(1~{S})-1-[[(1~{S})-2-benzyloxy-1-(1~{H}-indol-3-ylmethyl)-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]amino]-1-[2-(4-benzyloxyphenoxy)ethyl]-2-hydroxy-3-oxo-propyl]ammonium

SMILES c1ccc(cc1)COc2ccc(cc2)OCCC(C(C(=O)NC(C(=O)NC(C(=O)OCc3ccccc3)Cc4c[nH]c5c4cccc5)CC(C)C)O)[NH3+]

Canonical_SMILES CC(C[C@@H](C(=O)N[C@H](C(=O)OCc1ccccc1)Cc1c[nH]c2c1cccc2)NC(=O)[C@H]([C@@H](CCOc1ccc(cc1)OCc1ccccc1)[NH3+])O)C

InChI 1/C42H48N4O7/c1-28(2)23-37(45-41(49)39(47)35(43)21-22-51-32-17-19-33(20-18-32)52-26-29-11-5-3-6-12-29)40(48)46-38(42(50)53-27-30-13-7-4-8-14-30)24-31-25-44-36-16-10-9-15-34(31)36/h3-20,25,28,35,37-39,44,47H,21-24,26-27,43H2,1-2H3,(H,45,49)(H,46,48)/p+1/fC42H49N4O7/h43,45-46H/q+1

InChI_3D 1S/C42H48N4O7/c1-28(2)23-37(45-41(49)39(47)35(43)21-22-51-32-17-19-33(20-18-32)52-26-29-11-5-3-6-12-29)40(48)46-38(42(50)53-27-30-13-7-4-8-14-30)24-31-25-44-36-16-10-9-15-34(31)36/h3-20,25,28,35,37-39,44,47H,21-24,26-27,43H2,1-2H3,(H,45,49)(H,46,48)/p+1/t35-,37+,38+,39+/m1/s1

AuxInfo 1/1/N:30,31,1,2,4,5,6,7,3,8,10,11,12,13,9,14,17,18,15,16,35,37,36,32,19,33,34,41,21,22,23,26,25,20,42,24,38,40,39,27,28,29,44,43,45,46,50,47,48,49,52,51,53/E:(1,2)(5,6)(7,8)(11,12)(13,14)(17,18)(19,20)/F:m/E:m/rA:102cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;;;d15;s16;;d9;d10s11;d12s13;d19s20;d14s20;s15d16;s17d18;;;;;;s23;s21;s22;;;s35;s27s36;s28;s29s32;s30s31s36;s35s39;s19s24;s42;s28s38;s27s40;d27;d28;d29;s39;s25s33;s26s37;s29s34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s39;s40;s41;s42;s43;s44;s44;s45;s46;s50;s44;/rC:-3.5419,-15.216,0;7.2825,-.3935,0;;-2.5643,-15.4268,0;-3.8536,-14.2658,0;6.3049,-.1827,0;7.5942,-1.3437,0;0,1.0058,0;.868,-.4978,0;-1.8916,-14.6798,0;-3.1809,-13.5188,0;5.6323,-.9297,0;6.9216,-2.0907,0;.868,1.5138,0;-.4959,-10.5435,0;-2.146,-11.0796,0;-.8064,-9.5875,0;-2.4565,-10.1236,0;3.2858,.5023,0;1.736,-.0012,0;-2.1966,-13.722,0;5.9372,-1.8875,0;2.6938,-.3125,0;1.736,1.0058,0;-1.1672,-11.2847,0;-1.7883,-9.3727,0;2.1527,-3.5018,0;1.2485,-4.7061,0;3.6207,-3.1657,0;3.7129,-6.2524,0;5.1252,-6.1784,0;3.0028,-1.2636,0;-1.5274,-12.9789,0;5.268,-2.6306,0;-.759,-6.9354,0;3.6389,-4.8401,0;-1.4282,-7.6785,0;2.8958,-4.1709,0;.5793,-5.4492,0;3.3117,-2.2146,0;4.382,-5.5093,0;-.0898,-6.1923,0;2.6938,1.3169,0;.6533,-6.8615,0;2.2267,-4.914,0;2.3607,-2.5236,0;1.2016,-3.8107,0;.9395,-3.755,0;2.9515,-3.9088,0;-.1638,-4.78,0;-.8582,-12.2358,0;-2.0973,-8.4216,0;4.5988,-3.3737,0;-3.8764,-15.5875,0;7.6171,-.0219,0;-.4327,-.2506,0;-2.4105,-15.9025,0;-4.3428,-14.1625,0;6.1511,.2931,0;8.0834,-1.447,0;-.4337,1.2545,0;.8677,-.9978,0;-1.4029,-14.7852,0;-3.3368,-13.0437,0;5.1435,-.8242,0;7.0775,-2.5658,0;.868,2.0138,0;-.0069,-10.6482,0;-2.48,-11.4517,0;-.4708,-9.217,0;-2.9459,-10.0211,0;3.7858,.5023,0;3.3413,-5.9178,0;4.0844,-6.5869,0;3.3783,-6.6239,0;4.7906,-6.55,0;5.4597,-5.8069,0;5.4967,-6.513,0;3.4783,-1.1091,0;2.5272,-1.4181,0;-1.1558,-13.3135,0;-1.8989,-12.6443,0;4.8965,-2.296,0;5.6396,-2.9651,0;-.3874,-7.27,0;-1.1305,-6.6008,0;3.3043,-5.2116,0;3.9735,-4.4685,0;-1.7997,-7.3439,0;-1.0566,-8.0131,0;3.2304,-3.7994,0;.9509,-5.7838,0;3.7873,-2.0602,0;4.7166,-5.1377,0;-.4614,-5.8577,0;2.8483,1.7924,0;.3187,-7.233,0;.9879,-6.4899,0;2.3811,-5.3896,0;1.9891,-2.189,0;-.0598,-4.2909,0;1.0249,-7.196,0;

Duplicates CHEMBL5199194_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199194_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199194_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199194_p7.sdf

Formula	C₄₂H₄₉N₄O₇
MW	721.87
InChIKey	NSNUEFGGCSNMHU-MHYFORGVNA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	102
Number_Heavy_Atoms	53
Number_Rings	5
Number_Bonds	106
Rotat_Bonds	23
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	11
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	5.51
logP	5.2708
PSA	166.62
MR	204.457
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-74.70783
PM7_Total_Energy_ev	-8625.74566
PM7_Electronic_Energy_ev	-107649.08018
PM7_Dipole_Debye	16.3487
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.133
PM7_LUMO_Energy_ev	-2.988
PM7_COSMO_Area_square_ang	636.82
PM7_COSMO_Volue_cubic_ang	907.8
PM7_Electron_Affinity_ev	2.988
PM7_Ionization_Energy_ev	10.133
PM7_Energy_Gap_ev	7.145
PM7_Global_Hardness_ev	3.5725
PM7_Global_Softness_ev	0.27991602519244224
PM7_Chemical_Potential_ev	-6.5605
PM7_Electronigativity_ev	6.5605
PM7_Back_Donation_Energy_ev	-0.893125
PM7_Electrophilicity_ev	6.023815290412876
OPENEYE_Name	[(1~{R},2~{S})-3-[[(1~{S})-1-[[(1~{S})-2-benzyloxy-1-(1~{H}-indol-3-ylmethyl)-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]amino]-1-[2-(4-benzyloxyphenoxy)ethyl]-2-hydroxy-3-oxo-propyl]ammonium
SMILES	c1ccc(cc1)COc2ccc(cc2)OCCC(C(C(=O)NC(C(=O)NC(C(=O)OCc3ccccc3)Cc4c[nH]c5c4cccc5)CC(C)C)O)[NH3+]
Canonical_SMILES	CC(C[C@@H](C(=O)N[C@H](C(=O)OCc1ccccc1)Cc1c[nH]c2c1cccc2)NC(=O)[C@H]([C@@H](CCOc1ccc(cc1)OCc1ccccc1)[NH3+])O)C
InChI	1/C42H48N4O7/c1-28(2)23-37(45-41(49)39(47)35(43)21-22-51-32-17-19-33(20-18-32)52-26-29-11-5-3-6-12-29)40(48)46-38(42(50)53-27-30-13-7-4-8-14-30)24-31-25-44-36-16-10-9-15-34(31)36/h3-20,25,28,35,37-39,44,47H,21-24,26-27,43H2,1-2H3,(H,45,49)(H,46,48)/p+1/fC42H49N4O7/h43,45-46H/q+1
InChI_3D	1S/C42H48N4O7/c1-28(2)23-37(45-41(49)39(47)35(43)21-22-51-32-17-19-33(20-18-32)52-26-29-11-5-3-6-12-29)40(48)46-38(42(50)53-27-30-13-7-4-8-14-30)24-31-25-44-36-16-10-9-15-34(31)36/h3-20,25,28,35,37-39,44,47H,21-24,26-27,43H2,1-2H3,(H,45,49)(H,46,48)/p+1/t35-,37+,38+,39+/m1/s1
AuxInfo	1/1/N:30,31,1,2,4,5,6,7,3,8,10,11,12,13,9,14,17,18,15,16,35,37,36,32,19,33,34,41,21,22,23,26,25,20,42,24,38,40,39,27,28,29,44,43,45,46,50,47,48,49,52,51,53/E:(1,2)(5,6)(7,8)(11,12)(13,14)(17,18)(19,20)/F:m/E:m/rA:102cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;;;d15;s16;;d9;d10s11;d12s13;d19s20;d14s20;s15d16;s17d18;;;;;;s23;s21;s22;;;s35;s27s36;s28;s29s32;s30s31s36;s35s39;s19s24;s42;s28s38;s27s40;d27;d28;d29;s39;s25s33;s26s37;s29s34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s39;s40;s41;s42;s43;s44;s44;s45;s46;s50;s44;/rC:-3.5419,-15.216,0;7.2825,-.3935,0;;-2.5643,-15.4268,0;-3.8536,-14.2658,0;6.3049,-.1827,0;7.5942,-1.3437,0;0,1.0058,0;.868,-.4978,0;-1.8916,-14.6798,0;-3.1809,-13.5188,0;5.6323,-.9297,0;6.9216,-2.0907,0;.868,1.5138,0;-.4959,-10.5435,0;-2.146,-11.0796,0;-.8064,-9.5875,0;-2.4565,-10.1236,0;3.2858,.5023,0;1.736,-.0012,0;-2.1966,-13.722,0;5.9372,-1.8875,0;2.6938,-.3125,0;1.736,1.0058,0;-1.1672,-11.2847,0;-1.7883,-9.3727,0;2.1527,-3.5018,0;1.2485,-4.7061,0;3.6207,-3.1657,0;3.7129,-6.2524,0;5.1252,-6.1784,0;3.0028,-1.2636,0;-1.5274,-12.9789,0;5.268,-2.6306,0;-.759,-6.9354,0;3.6389,-4.8401,0;-1.4282,-7.6785,0;2.8958,-4.1709,0;.5793,-5.4492,0;3.3117,-2.2146,0;4.382,-5.5093,0;-.0898,-6.1923,0;2.6938,1.3169,0;.6533,-6.8615,0;2.2267,-4.914,0;2.3607,-2.5236,0;1.2016,-3.8107,0;.9395,-3.755,0;2.9515,-3.9088,0;-.1638,-4.78,0;-.8582,-12.2358,0;-2.0973,-8.4216,0;4.5988,-3.3737,0;-3.8764,-15.5875,0;7.6171,-.0219,0;-.4327,-.2506,0;-2.4105,-15.9025,0;-4.3428,-14.1625,0;6.1511,.2931,0;8.0834,-1.447,0;-.4337,1.2545,0;.8677,-.9978,0;-1.4029,-14.7852,0;-3.3368,-13.0437,0;5.1435,-.8242,0;7.0775,-2.5658,0;.868,2.0138,0;-.0069,-10.6482,0;-2.48,-11.4517,0;-.4708,-9.217,0;-2.9459,-10.0211,0;3.7858,.5023,0;3.3413,-5.9178,0;4.0844,-6.5869,0;3.3783,-6.6239,0;4.7906,-6.55,0;5.4597,-5.8069,0;5.4967,-6.513,0;3.4783,-1.1091,0;2.5272,-1.4181,0;-1.1558,-13.3135,0;-1.8989,-12.6443,0;4.8965,-2.296,0;5.6396,-2.9651,0;-.3874,-7.27,0;-1.1305,-6.6008,0;3.3043,-5.2116,0;3.9735,-4.4685,0;-1.7997,-7.3439,0;-1.0566,-8.0131,0;3.2304,-3.7994,0;.9509,-5.7838,0;3.7873,-2.0602,0;4.7166,-5.1377,0;-.4614,-5.8577,0;2.8483,1.7924,0;.3187,-7.233,0;.9879,-6.4899,0;2.3811,-5.3896,0;1.9891,-2.189,0;-.0598,-4.2909,0;1.0249,-7.196,0;
Duplicates	CHEMBL5199194_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199194_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199194_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199194_p7.sdf