CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177600_p7 (93863)

Formula C₂₉H₃₅N₅O₇

MW 565.63

InChIKey WEGGKZQIJMQCGR-BQHFDJSTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 41

Number_Rings 4

Number_Bonds 80

Rotat_Bonds 17

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 12

HB_Donor 7

HB_Acceptor 7

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP -2.18

logP 0.4149

PSA 199.7

MR 154.872

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -192.71281

PM7_Total_Energy_ev -7030.98313

PM7_Electronic_Energy_ev -75204.40872

PM7_Dipole_Debye 42.24012

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.99

PM7_LUMO_Energy_ev -1.627

PM7_COSMO_Area_square_ang 500.39

PM7_COSMO_Volue_cubic_ang 681.8

PM7_Electron_Affinity_ev 1.627

PM7_Ionization_Energy_ev 6.99

PM7_Energy_Gap_ev 5.363

PM7_Global_Hardness_ev 2.6815

PM7_Global_Softness_ev 0.37292560134253216

PM7_Chemical_Potential_ev -4.3085

PM7_Electronigativity_ev 4.3085

PM7_Back_Donation_Energy_ev -0.670375

PM7_Electrophilicity_ev 3.461341087078128

OPENEYE_Name (2~{S},3~{R})-2-[[(2~{S})-2-[[(2~{S})-1-[(2~{S})-2-azaniumyl-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1~{H}-indol-3-yl)propanoyl]amino]-3-hydroxy-butanoate

SMILES c1ccc2c(c1)c(c[nH]2)CC(C(=O)NC(C(=O)[O-])C(C)O)NC(=O)C3CCCN3C(=O)C(Cc4ccc(cc4)O)[NH3+]

Canonical_SMILES Oc1ccc(cc1)C[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@H](O)C)Cc1c[nH]c2c1cccc2)[NH3+]

InChI 1/C29H35N5O7/c1-16(35)25(29(40)41)33-26(37)23(14-18-15-31-22-6-3-2-5-20(18)22)32-27(38)24-7-4-12-34(24)28(39)21(30)13-17-8-10-19(36)11-9-17/h2-3,5-6,8-11,15-16,21,23-25,31,35-36H,4,7,12-14,30H2,1H3,(H,32,38)(H,33,37)(H,40,41)/f/h30,32-33H

InChI_3D 1S/C29H35N5O7/c1-16(35)25(29(40)41)33-26(37)23(14-18-15-31-22-6-3-2-5-20(18)22)32-27(38)24-7-4-12-34(24)28(39)21(30)13-17-8-10-19(36)11-9-17/h2-3,5-6,8-11,15-16,21,23-25,31,35-36H,4,7,12-14,30H2,1H3,(H,32,38)(H,33,37)(H,40,41)/p+1/t16-,21+,23+,24+,25+/m1/s1

AuxInfo 1/1/N:23,1,2,19,3,6,20,4,5,7,8,21,24,25,9,29,11,12,14,10,26,13,27,22,28,17,15,16,18,32,30,33,34,31,41,39,37,35,36,38,40/E:(8,9)(10,11)(40,41)/F:m/E:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOOOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;d3;s4d5;d9s10;d6s10;s7d8;;;;;;s19;s19;s15s20;;s11;s12;s16s24;s17s25;s18;s23s28;s9s13;s16s21s22;s26;s15s27;s17s28;d15;d16;d17;d18;s14;s18;s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s30;s32;s32;s33;s34;s39;s41;s32;/rC:;0,1.0058,0;.868,-.4978,0;-.2203,-3.5723,0;-1.378,-4.8646,0;.868,1.5138,0;-.969,-2.9016,0;-2.1267,-4.1939,0;3.2858,.5023,0;1.736,-.0012,0;-.4286,-4.5504,0;2.6938,-.3125,0;1.736,1.0058,0;-1.926,-3.209,0;2.1527,-3.5018,0;1.7283,-5.14,0;3.6207,-3.1657,0;6.0111,-3.2997,0;4.1126,-6.1546,0;4.3198,-5.1748,0;3.118,-6.2575,0;3.4532,-4.6728,0;6.6063,-1.1443,0;.3163,-5.2176,0;3.0028,-1.2636,0;1.0611,-5.8849,0;3.3117,-2.2146,0;5.268,-2.6306,0;5.9372,-1.8875,0;2.6938,1.3169,0;2.707,-5.3455,0;.3939,-6.6297,0;2.3607,-2.5236,0;4.5988,-3.3737,0;1.2016,-3.8107,0;1.4169,-4.1898,0;2.9515,-3.9088,0;6.9622,-2.9908,0;-2.6709,-2.5418,0;5.8032,-4.2779,0;5.1941,-1.2183,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.255,-3.4173,0;-1.48,-5.3541,0;.868,2.0138,0;-.8649,-2.4126,0;-2.6014,-4.351,0;3.7858,.5023,0;4.6099,-6.2068,0;4.1122,-6.6546,0;4.5235,-4.7181,0;4.7954,-5.3292,0;3.2221,-6.7466,0;2.6428,-6.4132,0;3.7473,-4.2685,0;6.2348,-.8098,0;6.9779,-1.4789,0;6.9409,-.7728,0;-.0174,-5.5901,0;.6499,-4.8452,0;2.5272,-1.4181,0;3.4783,-1.1091,0;1.4335,-6.2185,0;3.7873,-2.0602,0;4.8965,-2.296,0;6.3087,-2.222,0;2.8483,1.7924,0;.0214,-6.2961,0;.7663,-6.9633,0;1.9891,-2.189,0;4.7533,-3.8492,0;-2.5681,-2.0524,0;5.298,-.7292,0;.0603,-7.0022,0;

Duplicates ChEBI177600_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177600_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177600_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177600_p7.sdf

Formula	C₂₉H₃₅N₅O₇
MW	565.63
InChIKey	WEGGKZQIJMQCGR-BQHFDJSTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	41
Number_Rings	4
Number_Bonds	80
Rotat_Bonds	17
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	12
HB_Donor	7
HB_Acceptor	7
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	-2.18
logP	0.4149
PSA	199.7
MR	154.872
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-192.71281
PM7_Total_Energy_ev	-7030.98313
PM7_Electronic_Energy_ev	-75204.40872
PM7_Dipole_Debye	42.24012
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.99
PM7_LUMO_Energy_ev	-1.627
PM7_COSMO_Area_square_ang	500.39
PM7_COSMO_Volue_cubic_ang	681.8
PM7_Electron_Affinity_ev	1.627
PM7_Ionization_Energy_ev	6.99
PM7_Energy_Gap_ev	5.363
PM7_Global_Hardness_ev	2.6815
PM7_Global_Softness_ev	0.37292560134253216
PM7_Chemical_Potential_ev	-4.3085
PM7_Electronigativity_ev	4.3085
PM7_Back_Donation_Energy_ev	-0.670375
PM7_Electrophilicity_ev	3.461341087078128
OPENEYE_Name	(2~{S},3~{R})-2-[[(2~{S})-2-[[(2~{S})-1-[(2~{S})-2-azaniumyl-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1~{H}-indol-3-yl)propanoyl]amino]-3-hydroxy-butanoate
SMILES	c1ccc2c(c1)c(c[nH]2)CC(C(=O)NC(C(=O)[O-])C(C)O)NC(=O)C3CCCN3C(=O)C(Cc4ccc(cc4)O)[NH3+]
Canonical_SMILES	Oc1ccc(cc1)C[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@H](O)C)Cc1c[nH]c2c1cccc2)[NH3+]
InChI	1/C29H35N5O7/c1-16(35)25(29(40)41)33-26(37)23(14-18-15-31-22-6-3-2-5-20(18)22)32-27(38)24-7-4-12-34(24)28(39)21(30)13-17-8-10-19(36)11-9-17/h2-3,5-6,8-11,15-16,21,23-25,31,35-36H,4,7,12-14,30H2,1H3,(H,32,38)(H,33,37)(H,40,41)/f/h30,32-33H
InChI_3D	1S/C29H35N5O7/c1-16(35)25(29(40)41)33-26(37)23(14-18-15-31-22-6-3-2-5-20(18)22)32-27(38)24-7-4-12-34(24)28(39)21(30)13-17-8-10-19(36)11-9-17/h2-3,5-6,8-11,15-16,21,23-25,31,35-36H,4,7,12-14,30H2,1H3,(H,32,38)(H,33,37)(H,40,41)/p+1/t16-,21+,23+,24+,25+/m1/s1
AuxInfo	1/1/N:23,1,2,19,3,6,20,4,5,7,8,21,24,25,9,29,11,12,14,10,26,13,27,22,28,17,15,16,18,32,30,33,34,31,41,39,37,35,36,38,40/E:(8,9)(10,11)(40,41)/F:m/E:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOOOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;d3;s4d5;d9s10;d6s10;s7d8;;;;;;s19;s19;s15s20;;s11;s12;s16s24;s17s25;s18;s23s28;s9s13;s16s21s22;s26;s15s27;s17s28;d15;d16;d17;d18;s14;s18;s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s30;s32;s32;s33;s34;s39;s41;s32;/rC:;0,1.0058,0;.868,-.4978,0;-.2203,-3.5723,0;-1.378,-4.8646,0;.868,1.5138,0;-.969,-2.9016,0;-2.1267,-4.1939,0;3.2858,.5023,0;1.736,-.0012,0;-.4286,-4.5504,0;2.6938,-.3125,0;1.736,1.0058,0;-1.926,-3.209,0;2.1527,-3.5018,0;1.7283,-5.14,0;3.6207,-3.1657,0;6.0111,-3.2997,0;4.1126,-6.1546,0;4.3198,-5.1748,0;3.118,-6.2575,0;3.4532,-4.6728,0;6.6063,-1.1443,0;.3163,-5.2176,0;3.0028,-1.2636,0;1.0611,-5.8849,0;3.3117,-2.2146,0;5.268,-2.6306,0;5.9372,-1.8875,0;2.6938,1.3169,0;2.707,-5.3455,0;.3939,-6.6297,0;2.3607,-2.5236,0;4.5988,-3.3737,0;1.2016,-3.8107,0;1.4169,-4.1898,0;2.9515,-3.9088,0;6.9622,-2.9908,0;-2.6709,-2.5418,0;5.8032,-4.2779,0;5.1941,-1.2183,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.255,-3.4173,0;-1.48,-5.3541,0;.868,2.0138,0;-.8649,-2.4126,0;-2.6014,-4.351,0;3.7858,.5023,0;4.6099,-6.2068,0;4.1122,-6.6546,0;4.5235,-4.7181,0;4.7954,-5.3292,0;3.2221,-6.7466,0;2.6428,-6.4132,0;3.7473,-4.2685,0;6.2348,-.8098,0;6.9779,-1.4789,0;6.9409,-.7728,0;-.0174,-5.5901,0;.6499,-4.8452,0;2.5272,-1.4181,0;3.4783,-1.1091,0;1.4335,-6.2185,0;3.7873,-2.0602,0;4.8965,-2.296,0;6.3087,-2.222,0;2.8483,1.7924,0;.0214,-6.2961,0;.7663,-6.9633,0;1.9891,-2.189,0;4.7533,-3.8492,0;-2.5681,-2.0524,0;5.298,-.7292,0;.0603,-7.0022,0;
Duplicates	ChEBI177600_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177600_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177600_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177600_p7.sdf