CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101930_p7 (2082)

Formula C₂₉H₃₄N₆O₇

MW 578.62

InChIKey CSSSGXXRZPGXRF-COVPAHBDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 42

Number_Rings 4

Number_Bonds 80

Rotat_Bonds 18

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 13

HB_Donor 7

HB_Acceptor 7

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP -0.64

logP 0.1726

PSA 208.57

MR 156.712

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -218.8904

PM7_Total_Energy_ev -7205.02316

PM7_Electronic_Energy_ev -80291.3352

PM7_Dipole_Debye 8.33951

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.149

PM7_LUMO_Energy_ev -0.678

PM7_COSMO_Area_square_ang 479.29

PM7_COSMO_Volue_cubic_ang 670.12

PM7_Electron_Affinity_ev 0.678

PM7_Ionization_Energy_ev 8.149

PM7_Energy_Gap_ev 7.471

PM7_Global_Hardness_ev 3.7355

PM7_Global_Softness_ev 0.26770178021683844

PM7_Chemical_Potential_ev -4.4135

PM7_Electronigativity_ev 4.4135

PM7_Back_Donation_Energy_ev -0.933875

PM7_Electrophilicity_ev 2.6072791125685986

OPENEYE_Name (2~{R})-1-[(2~{R})-2-[[2-[[2-[[(2~{S})-2-azaniumyl-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(1~{H}-indol-3-yl)propanoyl]pyrrolidine-2-carboxylate

SMILES c1ccc2c(c1)c(c[nH]2)CC(C(=O)N3CCCC3C(=O)[O-])NC(=O)CNC(=O)CNC(=O)C(Cc4ccc(cc4)O)[NH3+]

Canonical_SMILES O=C(CNC(=O)[C@H](Cc1ccc(cc1)O)[NH3+])NCC(=O)N[C@@H](C(=O)N1CCC[C@@H]1C(=O)O)Cc1c[nH]c2c1cccc2

InChI 1/C29H34N6O7/c30-21(12-17-7-9-19(36)10-8-17)27(39)33-15-25(37)32-16-26(38)34-23(28(40)35-11-3-6-24(35)29(41)42)13-18-14-31-22-5-2-1-4-20(18)22/h1-2,4-5,7-10,14,21,23-24,31,36H,3,6,11-13,15-16,30H2,(H,32,37)(H,33,39)(H,34,38)(H,41,42)/f/h30,32-34H

InChI_3D 1S/C29H34N6O7/c30-21(12-17-7-9-19(36)10-8-17)27(39)33-15-25(37)32-16-26(38)34-23(28(40)35-11-3-6-24(35)29(41)42)13-18-14-31-22-5-2-1-4-20(18)22/h1-2,4-5,7-10,14,21,23-24,31,36H,3,6,11-13,15-16,30H2,(H,32,37)(H,33,39)(H,34,38)(H,41,42)/p+1/t21-,23+,24+/m0/s1

AuxInfo 1/1/N:1,2,20,3,6,21,4,5,7,8,22,24,25,9,26,27,11,12,14,10,29,13,28,23,17,18,19,16,15,32,30,33,34,35,31,41,38,39,40,37,36,42/E:(7,8)(9,10)(41,42)/F:m/E:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNNOOOOOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;d3;s4d5;d9s10;d6s10;s7d8;;;;;;;s20;s20;s15s21;s11;s12;s17;s18;s16s25;s19s24;s9s13;s16s22s23;s29;s17s27;s19s26;s18s28;d15;d16;d17;d18;d19;s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s32;s32;s33;s34;s35;s41;s32;/rC:;0,1.0058,0;.868,-.4978,0;-3.5003,-2.7122,0;-5.1504,-3.2483,0;.868,1.5138,0;-3.8109,-1.7562,0;-5.461,-2.2923,0;3.2858,.5023,0;1.736,-.0012,0;-4.1717,-3.4534,0;2.6938,-.3125,0;1.736,1.0058,0;-4.7928,-1.5414,0;7.59,-1.6614,0;4.2628,-1.9057,0;.0426,-5.0978,0;2.1527,-3.5018,0;-2.6026,-5.0466,0;5.815,-3.9805,0;6.4863,-3.2373,0;4.9032,-3.5699,0;5.989,-2.3679,0;-3.8627,-4.4045,0;3.0028,-1.2636,0;-.9085,-5.4068,0;1.2016,-3.8107,0;3.3117,-2.2146,0;-3.5537,-5.3556,0;2.6938,1.3169,0;5.0059,-2.5748,0;-3.2447,-6.3066,0;.2506,-4.1197,0;-1.8595,-5.7158,0;2.3607,-2.5236,0;8.3971,-2.2519,0;4.4708,-.9275,0;.7857,-5.767,0;2.8958,-4.1709,0;-2.3947,-4.0685,0;-5.1018,-.5903,0;7.6979,-.6673,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;-3.0114,-2.8169,0;-5.4845,-3.6203,0;.868,2.0138,0;-3.4752,-1.3857,0;-5.9504,-2.1898,0;3.7858,.5023,0;6.2188,-4.2754,0;5.5635,-4.4127,0;6.8917,-2.9447,0;6.82,-3.6097,0;4.7477,-4.0451,0;4.4142,-3.4659,0;5.8357,-1.892,0;-4.3382,-4.559,0;-3.3872,-4.25,0;2.5272,-1.4181,0;3.4783,-1.1091,0;-1.063,-4.9313,0;-.754,-5.8823,0;1.3561,-4.2863,0;1.0472,-3.3352,0;3.4662,-2.6902,0;-4.0293,-5.5101,0;2.8483,1.7924,0;-3.7203,-6.4611,0;-2.7692,-6.1522,0;-.121,-3.7851,0;-1.9635,-6.2048,0;1.9891,-2.189,0;-4.7672,-.2188,0;-3.0903,-6.7822,0;

Duplicates CHEMBL101930_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101930_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101930_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101930_p7.sdf

Formula	C₂₉H₃₄N₆O₇
MW	578.62
InChIKey	CSSSGXXRZPGXRF-COVPAHBDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	42
Number_Rings	4
Number_Bonds	80
Rotat_Bonds	18
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	13
HB_Donor	7
HB_Acceptor	7
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	-0.64
logP	0.1726
PSA	208.57
MR	156.712
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-218.8904
PM7_Total_Energy_ev	-7205.02316
PM7_Electronic_Energy_ev	-80291.3352
PM7_Dipole_Debye	8.33951
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.149
PM7_LUMO_Energy_ev	-0.678
PM7_COSMO_Area_square_ang	479.29
PM7_COSMO_Volue_cubic_ang	670.12
PM7_Electron_Affinity_ev	0.678
PM7_Ionization_Energy_ev	8.149
PM7_Energy_Gap_ev	7.471
PM7_Global_Hardness_ev	3.7355
PM7_Global_Softness_ev	0.26770178021683844
PM7_Chemical_Potential_ev	-4.4135
PM7_Electronigativity_ev	4.4135
PM7_Back_Donation_Energy_ev	-0.933875
PM7_Electrophilicity_ev	2.6072791125685986
OPENEYE_Name	(2~{R})-1-[(2~{R})-2-[[2-[[2-[[(2~{S})-2-azaniumyl-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(1~{H}-indol-3-yl)propanoyl]pyrrolidine-2-carboxylate
SMILES	c1ccc2c(c1)c(c[nH]2)CC(C(=O)N3CCCC3C(=O)[O-])NC(=O)CNC(=O)CNC(=O)C(Cc4ccc(cc4)O)[NH3+]
Canonical_SMILES	O=C(CNC(=O)[C@H](Cc1ccc(cc1)O)[NH3+])NCC(=O)N[C@@H](C(=O)N1CCC[C@@H]1C(=O)O)Cc1c[nH]c2c1cccc2
InChI	1/C29H34N6O7/c30-21(12-17-7-9-19(36)10-8-17)27(39)33-15-25(37)32-16-26(38)34-23(28(40)35-11-3-6-24(35)29(41)42)13-18-14-31-22-5-2-1-4-20(18)22/h1-2,4-5,7-10,14,21,23-24,31,36H,3,6,11-13,15-16,30H2,(H,32,37)(H,33,39)(H,34,38)(H,41,42)/f/h30,32-34H
InChI_3D	1S/C29H34N6O7/c30-21(12-17-7-9-19(36)10-8-17)27(39)33-15-25(37)32-16-26(38)34-23(28(40)35-11-3-6-24(35)29(41)42)13-18-14-31-22-5-2-1-4-20(18)22/h1-2,4-5,7-10,14,21,23-24,31,36H,3,6,11-13,15-16,30H2,(H,32,37)(H,33,39)(H,34,38)(H,41,42)/p+1/t21-,23+,24+/m0/s1
AuxInfo	1/1/N:1,2,20,3,6,21,4,5,7,8,22,24,25,9,26,27,11,12,14,10,29,13,28,23,17,18,19,16,15,32,30,33,34,35,31,41,38,39,40,37,36,42/E:(7,8)(9,10)(41,42)/F:m/E:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNNOOOOOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;d3;s4d5;d9s10;d6s10;s7d8;;;;;;;s20;s20;s15s21;s11;s12;s17;s18;s16s25;s19s24;s9s13;s16s22s23;s29;s17s27;s19s26;s18s28;d15;d16;d17;d18;d19;s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s32;s32;s33;s34;s35;s41;s32;/rC:;0,1.0058,0;.868,-.4978,0;-3.5003,-2.7122,0;-5.1504,-3.2483,0;.868,1.5138,0;-3.8109,-1.7562,0;-5.461,-2.2923,0;3.2858,.5023,0;1.736,-.0012,0;-4.1717,-3.4534,0;2.6938,-.3125,0;1.736,1.0058,0;-4.7928,-1.5414,0;7.59,-1.6614,0;4.2628,-1.9057,0;.0426,-5.0978,0;2.1527,-3.5018,0;-2.6026,-5.0466,0;5.815,-3.9805,0;6.4863,-3.2373,0;4.9032,-3.5699,0;5.989,-2.3679,0;-3.8627,-4.4045,0;3.0028,-1.2636,0;-.9085,-5.4068,0;1.2016,-3.8107,0;3.3117,-2.2146,0;-3.5537,-5.3556,0;2.6938,1.3169,0;5.0059,-2.5748,0;-3.2447,-6.3066,0;.2506,-4.1197,0;-1.8595,-5.7158,0;2.3607,-2.5236,0;8.3971,-2.2519,0;4.4708,-.9275,0;.7857,-5.767,0;2.8958,-4.1709,0;-2.3947,-4.0685,0;-5.1018,-.5903,0;7.6979,-.6673,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;-3.0114,-2.8169,0;-5.4845,-3.6203,0;.868,2.0138,0;-3.4752,-1.3857,0;-5.9504,-2.1898,0;3.7858,.5023,0;6.2188,-4.2754,0;5.5635,-4.4127,0;6.8917,-2.9447,0;6.82,-3.6097,0;4.7477,-4.0451,0;4.4142,-3.4659,0;5.8357,-1.892,0;-4.3382,-4.559,0;-3.3872,-4.25,0;2.5272,-1.4181,0;3.4783,-1.1091,0;-1.063,-4.9313,0;-.754,-5.8823,0;1.3561,-4.2863,0;1.0472,-3.3352,0;3.4662,-2.6902,0;-4.0293,-5.5101,0;2.8483,1.7924,0;-3.7203,-6.4611,0;-2.7692,-6.1522,0;-.121,-3.7851,0;-1.9635,-6.2048,0;1.9891,-2.189,0;-4.7672,-.2188,0;-3.0903,-6.7822,0;
Duplicates	CHEMBL101930_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101930_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101930_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101930_p7.sdf