CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101930_p0 (2081)

Formula C₂₉H₃₄N₆O₇

MW 578.62

InChIKey CSSSGXXRZPGXRF-BNWQVTHFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 42

Number_Rings 4

Number_Bonds 79

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 7

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP -1.36

logP 1.5897

PSA 206.95

MR 155.454

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -244.1483

PM7_Total_Energy_ev -7206.55114

PM7_Electronic_Energy_ev -74729.70889

PM7_Dipole_Debye 8.55043

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.227

PM7_LUMO_Energy_ev -0.034

PM7_COSMO_Area_square_ang 527.76

PM7_COSMO_Volue_cubic_ang 682.85

PM7_Electron_Affinity_ev 0.034

PM7_Ionization_Energy_ev 8.227

PM7_Energy_Gap_ev 8.193

PM7_Global_Hardness_ev 4.0965

PM7_Global_Softness_ev 0.24411082631514708

PM7_Chemical_Potential_ev -4.1305

PM7_Electronigativity_ev 4.1305

PM7_Back_Donation_Energy_ev -1.024125

PM7_Electrophilicity_ev 2.08239109605761

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

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

Canonical_SMILES O=C(CNC(=O)[C@H](Cc1ccc(cc1)O)N)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/h32-34,41H

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)/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:1,2,20,3,6,21,4,5,7,8,22,24,25,9,26,27,11,12,14,10,29,13,28,23,17,18,19,16,15,32,30,33,34,35,31,41,38,39,40,37,42,36/E:(7,8)(9,10)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s42;/rC:;0,1.0058,0;.868,-.4978,0;-6.7322,-3.6549,0;-6.1961,-5.305,0;.868,1.5138,0;-7.6882,-3.9654,0;-7.1522,-5.6156,0;3.2858,.5023,0;1.736,-.0012,0;-5.991,-4.3262,0;2.6938,-.3125,0;1.736,1.0058,0;-7.9031,-4.9474,0;7.59,-1.6614,0;4.2628,-1.9057,0;-.4925,-3.4505,0;2.1527,-3.5018,0;-3.1378,-3.3993,0;5.815,-3.9805,0;6.4863,-3.2373,0;4.9032,-3.5699,0;5.989,-2.3679,0;-5.0399,-4.0172,0;3.0028,-1.2636,0;-1.4436,-3.7595,0;1.2016,-3.8107,0;3.3117,-2.2146,0;-4.0889,-3.7083,0;2.6938,1.3169,0;5.0059,-2.5748,0;-4.3978,-2.7572,0;.2506,-4.1197,0;-2.3947,-4.0685,0;2.3607,-2.5236,0;8.3971,-2.2519,0;4.4708,-.9275,0;-.2846,-2.4724,0;2.8958,-4.1709,0;-2.9298,-2.4212,0;-8.8541,-5.2563,0;7.6979,-.6673,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;-6.6275,-3.166,0;-5.8241,-5.639,0;.868,2.0138,0;-8.0588,-3.6298,0;-7.2547,-6.1049,0;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;-4.8855,-4.4928,0;-5.1944,-3.5417,0;2.5272,-1.4181,0;3.4783,-1.1091,0;-1.5981,-3.284,0;-1.2891,-4.235,0;1.0472,-3.3352,0;1.3561,-4.2863,0;3.4662,-2.6902,0;-3.9344,-4.1838,0;2.8483,1.7924,0;-4.0633,-2.3856,0;-4.8869,-2.6532,0;.1466,-4.6088,0;-2.4987,-4.5575,0;1.9891,-2.189,0;-9.2257,-4.9218,0;7.2943,-.372,0;

Duplicates CHEMBL101930_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101930_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101930_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101930_p0.sdf

Formula	C₂₉H₃₄N₆O₇
MW	578.62
InChIKey	CSSSGXXRZPGXRF-BNWQVTHFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	42
Number_Rings	4
Number_Bonds	79
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	7
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	-1.36
logP	1.5897
PSA	206.95
MR	155.454
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-244.1483
PM7_Total_Energy_ev	-7206.55114
PM7_Electronic_Energy_ev	-74729.70889
PM7_Dipole_Debye	8.55043
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.227
PM7_LUMO_Energy_ev	-0.034
PM7_COSMO_Area_square_ang	527.76
PM7_COSMO_Volue_cubic_ang	682.85
PM7_Electron_Affinity_ev	0.034
PM7_Ionization_Energy_ev	8.227
PM7_Energy_Gap_ev	8.193
PM7_Global_Hardness_ev	4.0965
PM7_Global_Softness_ev	0.24411082631514708
PM7_Chemical_Potential_ev	-4.1305
PM7_Electronigativity_ev	4.1305
PM7_Back_Donation_Energy_ev	-1.024125
PM7_Electrophilicity_ev	2.08239109605761
OPENEYE_Name	(2~{R})-1-[(2~{R})-2-[[2-[[2-[[(2~{S})-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(1~{H}-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid
SMILES	c1ccc2c(c1)c(c[nH]2)CC(C(=O)N3CCCC3C(=O)O)NC(=O)CNC(=O)CNC(=O)C(Cc4ccc(cc4)O)N
Canonical_SMILES	O=C(CNC(=O)[C@H](Cc1ccc(cc1)O)N)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/h32-34,41H
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)/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:1,2,20,3,6,21,4,5,7,8,22,24,25,9,26,27,11,12,14,10,29,13,28,23,17,18,19,16,15,32,30,33,34,35,31,41,38,39,40,37,42,36/E:(7,8)(9,10)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s42;/rC:;0,1.0058,0;.868,-.4978,0;-6.7322,-3.6549,0;-6.1961,-5.305,0;.868,1.5138,0;-7.6882,-3.9654,0;-7.1522,-5.6156,0;3.2858,.5023,0;1.736,-.0012,0;-5.991,-4.3262,0;2.6938,-.3125,0;1.736,1.0058,0;-7.9031,-4.9474,0;7.59,-1.6614,0;4.2628,-1.9057,0;-.4925,-3.4505,0;2.1527,-3.5018,0;-3.1378,-3.3993,0;5.815,-3.9805,0;6.4863,-3.2373,0;4.9032,-3.5699,0;5.989,-2.3679,0;-5.0399,-4.0172,0;3.0028,-1.2636,0;-1.4436,-3.7595,0;1.2016,-3.8107,0;3.3117,-2.2146,0;-4.0889,-3.7083,0;2.6938,1.3169,0;5.0059,-2.5748,0;-4.3978,-2.7572,0;.2506,-4.1197,0;-2.3947,-4.0685,0;2.3607,-2.5236,0;8.3971,-2.2519,0;4.4708,-.9275,0;-.2846,-2.4724,0;2.8958,-4.1709,0;-2.9298,-2.4212,0;-8.8541,-5.2563,0;7.6979,-.6673,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;-6.6275,-3.166,0;-5.8241,-5.639,0;.868,2.0138,0;-8.0588,-3.6298,0;-7.2547,-6.1049,0;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;-4.8855,-4.4928,0;-5.1944,-3.5417,0;2.5272,-1.4181,0;3.4783,-1.1091,0;-1.5981,-3.284,0;-1.2891,-4.235,0;1.0472,-3.3352,0;1.3561,-4.2863,0;3.4662,-2.6902,0;-3.9344,-4.1838,0;2.8483,1.7924,0;-4.0633,-2.3856,0;-4.8869,-2.6532,0;.1466,-4.6088,0;-2.4987,-4.5575,0;1.9891,-2.189,0;-9.2257,-4.9218,0;7.2943,-.372,0;
Duplicates	CHEMBL101930_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101930_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101930_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101930_p0.sdf