CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177600_p0 (93862)

Formula C₂₉H₃₅N₅O₇

MW 565.63

InChIKey WEGGKZQIJMQCGR-IMRCYISANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 41

Number_Rings 4

Number_Bonds 79

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 7

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP -2.55

logP 1.832

PSA 198.08

MR 153.614

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -257.14643

PM7_Total_Energy_ev -7033.70045

PM7_Electronic_Energy_ev -75652.69084

PM7_Dipole_Debye 7.97869

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.313

PM7_LUMO_Energy_ev -0.066

PM7_COSMO_Area_square_ang 492

PM7_COSMO_Volue_cubic_ang 686.48

PM7_Electron_Affinity_ev 0.066

PM7_Ionization_Energy_ev 8.313

PM7_Energy_Gap_ev 8.247

PM7_Global_Hardness_ev 4.1235

PM7_Global_Softness_ev 0.24251242876197404

PM7_Chemical_Potential_ev -4.1895

PM7_Electronigativity_ev 4.1895

PM7_Back_Donation_Energy_ev -1.030875

PM7_Electrophilicity_ev 2.1282781920698435

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

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)N

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)N

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/h32-33,40H

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)/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:23,1,2,19,3,6,20,4,5,7,8,21,24,25,9,29,11,12,14,10,26,13,27,22,28,17,15,16,18,32,30,33,34,31,41,39,37,35,36,40,38/E:(8,9)(10,11)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s40;s41;/rC:;0,1.0058,0;.868,-.4978,0;-4.7839,-3.298,0;-4.4178,-4.9939,0;.868,1.5138,0;-5.7665,-3.5101,0;-5.4003,-5.2061,0;3.2858,.5023,0;1.736,-.0012,0;-4.1146,-4.0409,0;2.6938,-.3125,0;1.736,1.0058,0;-6.0797,-4.4653,0;2.1527,-3.5018,0;-1.1821,-3.4078,0;3.6207,-3.1657,0;6.0111,-3.2997,0;.1519,-5.6291,0;.895,-4.9577,0;-.7136,-5.1283,0;.4883,-4.0425,0;6.6063,-1.1443,0;-3.1371,-3.8299,0;3.0028,-1.2636,0;-2.1596,-3.6188,0;3.3117,-2.2146,0;5.268,-2.6306,0;5.9372,-1.8875,0;2.6938,1.3169,0;-.5106,-4.1488,0;-2.3707,-2.6414,0;2.3607,-2.5236,0;4.5988,-3.3737,0;2.8958,-4.1709,0;-.8762,-2.4557,0;2.9515,-3.9088,0;6.9622,-2.9908,0;-7.0571,-4.6763,0;5.8032,-4.2779,0;5.1941,-1.2183,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;-4.6303,-2.8222,0;-4.0815,-5.3639,0;.868,2.0138,0;-6.1012,-3.1387,0;-5.5519,-5.6825,0;3.7858,.5023,0;.5238,-5.9634,0;-.142,-6.0336,0;1.328,-4.7077,0;1.1893,-5.362,0;-.9164,-5.5853,0;-1.1896,-4.9753,0;.3841,-3.5534,0;6.2348,-.8098,0;6.9779,-1.4789,0;6.9409,-.7728,0;-3.0316,-4.3186,0;-3.2426,-3.3412,0;2.5272,-1.4181,0;3.4783,-1.1091,0;-2.0541,-4.1076,0;3.7873,-2.0602,0;4.8965,-2.296,0;6.3087,-2.222,0;2.8483,1.7924,0;-2.0002,-2.3056,0;-2.8467,-2.4884,0;1.9891,-2.189,0;4.7533,-3.8492,0;-7.3929,-4.3058,0;6.1747,-4.6125,0;5.298,-.7292,0;

Duplicates ChEBI177600_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177600_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177600_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177600_p0.sdf

Formula	C₂₉H₃₅N₅O₇
MW	565.63
InChIKey	WEGGKZQIJMQCGR-IMRCYISANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	41
Number_Rings	4
Number_Bonds	79
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	7
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	-2.55
logP	1.832
PSA	198.08
MR	153.614
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-257.14643
PM7_Total_Energy_ev	-7033.70045
PM7_Electronic_Energy_ev	-75652.69084
PM7_Dipole_Debye	7.97869
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.313
PM7_LUMO_Energy_ev	-0.066
PM7_COSMO_Area_square_ang	492
PM7_COSMO_Volue_cubic_ang	686.48
PM7_Electron_Affinity_ev	0.066
PM7_Ionization_Energy_ev	8.313
PM7_Energy_Gap_ev	8.247
PM7_Global_Hardness_ev	4.1235
PM7_Global_Softness_ev	0.24251242876197404
PM7_Chemical_Potential_ev	-4.1895
PM7_Electronigativity_ev	4.1895
PM7_Back_Donation_Energy_ev	-1.030875
PM7_Electrophilicity_ev	2.1282781920698435
OPENEYE_Name	(2~{S},3~{R})-2-[[(2~{S})-2-[[(2~{S})-1-[(2~{S})-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1~{H}-indol-3-yl)propanoyl]amino]-3-hydroxy-butanoic acid
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)N
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)N
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/h32-33,40H
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)/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:23,1,2,19,3,6,20,4,5,7,8,21,24,25,9,29,11,12,14,10,26,13,27,22,28,17,15,16,18,32,30,33,34,31,41,39,37,35,36,40,38/E:(8,9)(10,11)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s40;s41;/rC:;0,1.0058,0;.868,-.4978,0;-4.7839,-3.298,0;-4.4178,-4.9939,0;.868,1.5138,0;-5.7665,-3.5101,0;-5.4003,-5.2061,0;3.2858,.5023,0;1.736,-.0012,0;-4.1146,-4.0409,0;2.6938,-.3125,0;1.736,1.0058,0;-6.0797,-4.4653,0;2.1527,-3.5018,0;-1.1821,-3.4078,0;3.6207,-3.1657,0;6.0111,-3.2997,0;.1519,-5.6291,0;.895,-4.9577,0;-.7136,-5.1283,0;.4883,-4.0425,0;6.6063,-1.1443,0;-3.1371,-3.8299,0;3.0028,-1.2636,0;-2.1596,-3.6188,0;3.3117,-2.2146,0;5.268,-2.6306,0;5.9372,-1.8875,0;2.6938,1.3169,0;-.5106,-4.1488,0;-2.3707,-2.6414,0;2.3607,-2.5236,0;4.5988,-3.3737,0;2.8958,-4.1709,0;-.8762,-2.4557,0;2.9515,-3.9088,0;6.9622,-2.9908,0;-7.0571,-4.6763,0;5.8032,-4.2779,0;5.1941,-1.2183,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;-4.6303,-2.8222,0;-4.0815,-5.3639,0;.868,2.0138,0;-6.1012,-3.1387,0;-5.5519,-5.6825,0;3.7858,.5023,0;.5238,-5.9634,0;-.142,-6.0336,0;1.328,-4.7077,0;1.1893,-5.362,0;-.9164,-5.5853,0;-1.1896,-4.9753,0;.3841,-3.5534,0;6.2348,-.8098,0;6.9779,-1.4789,0;6.9409,-.7728,0;-3.0316,-4.3186,0;-3.2426,-3.3412,0;2.5272,-1.4181,0;3.4783,-1.1091,0;-2.0541,-4.1076,0;3.7873,-2.0602,0;4.8965,-2.296,0;6.3087,-2.222,0;2.8483,1.7924,0;-2.0002,-2.3056,0;-2.8467,-2.4884,0;1.9891,-2.189,0;4.7533,-3.8492,0;-7.3929,-4.3058,0;6.1747,-4.6125,0;5.298,-.7292,0;
Duplicates	ChEBI177600_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177600_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177600_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177600_p0.sdf