CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187780_p0 (102184)

Formula C₂₉H₃₇N₅O₉

MW 599.64

InChIKey SBTRTGWXCQVLKM-MXXGKICNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 43

Number_Rings 3

Number_Bonds 82

Rotat_Bonds 21

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 14

HB_Donor 8

HB_Acceptor 9

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP -1.96

logP 0.5634

PSA 231.62

MR 156.396

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -361.65265

PM7_Total_Energy_ev -7652.10194

PM7_Electronic_Energy_ev -80159.41015

PM7_Dipole_Debye 3.79721

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.09

PM7_LUMO_Energy_ev -0.176

PM7_COSMO_Area_square_ang 539.39

PM7_COSMO_Volue_cubic_ang 727.07

PM7_Electron_Affinity_ev 0.176

PM7_Ionization_Energy_ev 9.09

PM7_Energy_Gap_ev 8.914

PM7_Global_Hardness_ev 4.457

PM7_Global_Softness_ev 0.2243661655822302

PM7_Chemical_Potential_ev -4.633

PM7_Electronigativity_ev 4.633

PM7_Back_Donation_Energy_ev -1.11425

PM7_Electrophilicity_ev 2.4079749831725374

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

SMILES c1cc(ccc1CC(C(=O)N2CCCC2C(=O)NC(C(=O)O)C(C)O)NC(=O)C(Cc3ccc(cc3)O)NC(=O)CN)O

Canonical_SMILES NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)[C@H](O)C)Cc1ccc(cc1)O)Cc1ccc(cc1)O

InChI 1/C29H37N5O9/c1-16(35)25(29(42)43)33-27(40)23-3-2-12-34(23)28(41)22(14-18-6-10-20(37)11-7-18)32-26(39)21(31-24(38)15-30)13-17-4-8-19(36)9-5-17/h4-11,16,21-23,25,35-37H,2-3,12-15,30H2,1H3,(H,31,38)(H,32,39)(H,33,40)(H,42,43)/f/h31-33,42H

InChI_3D 1S/C29H37N5O9/c1-16(35)25(29(42)43)33-27(40)23-3-2-12-34(23)28(41)22(14-18-6-10-20(37)11-7-18)32-26(39)21(31-24(38)15-30)13-17-4-8-19(36)9-5-17/h4-11,16,21-23,25,35-37H,2-3,12-15,30H2,1H3,(H,31,38)(H,32,39)(H,33,40)(H,42,43)/t16-,21+,22+,23+,25+/m1/s1

AuxInfo 1/1/N:22,18,19,3,4,1,2,7,8,5,6,20,24,23,25,29,10,9,12,11,27,26,21,15,28,16,13,14,17,31,34,33,32,30,43,41,40,37,38,35,36,39,42/E:(4,5)(6,7)(8,9)(10,11)(42,43)/F:22,18,19,3,4,1,2,7,8,5,6,20,24,23,25,29,10,9,12,11,27,26,21,15,28,16,13,14,17,31,34,33,32,30,43,41,40,37,38,35,36,42,39/E:(4,5)(6,7)(8,9)(10,11)/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;;;;;s18;s18;s13s19;;s9;s10;s15;s14s23;s16s24;s17;s22s28;s14s20s21;s25;s13s28;s16s26;s15s27;d13;d14;d15;d16;d17;s11;s12;s17;s29;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s31;s31;s32;s33;s34;s40;s41;s42;s43;/rC:1.6299,4.7735,0;.126,5.6387,0;-3.4599,.9399,0;-4.9637,1.8051,0;2.1311,5.6448,0;.6273,6.51,0;-3.9611,.0686,0;-5.465,.9338,0;.6298,4.7749,0;-3.9637,1.8037,0;1.6324,6.5174,0;-4.9662,.0611,0;2.9108,.2372,0;.4993,2.5426,0;-3.8347,5.036,0;-2.0996,3.0386,0;5.042,1.3281,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;6.4593,-.4014,0;.1312,3.9081,0;-3.465,2.6705,0;-4.7015,5.5347,0;-.3675,3.0413,0;-2.9664,3.5373,0;4.6336,.4153,0;5.5465,.007,0;.5008,1.5426,0;-5.5682,6.0333,0;3.7208,.8236,0;-1.2343,3.54,0;-3.8331,4.036,0;3.0136,-.7575,0;1.3645,3.0439,0;-2.9694,5.5373,0;-2.098,2.0386,0;6.0367,1.4309,0;2.131,7.3842,0;-5.4649,-.8057,0;4.4556,2.1382,0;5.1382,-.9059,0;1.8799,4.3405,0;-.374,5.6372,0;-2.9599,.9414,0;-5.2138,2.2381,0;2.6311,5.6441,0;.3753,6.9419,0;-3.7092,-.3633,0;-5.965,.9345,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;6.2551,-.8578,0;6.6635,.0551,0;6.9157,-.6055,0;-.3022,4.1574,0;.5646,3.6587,0;-3.8984,2.9199,0;-3.0316,2.4212,0;-4.4521,5.968,0;-4.9508,5.1013,0;-.6169,2.6079,0;-2.717,3.9707,0;4.4295,-.0411,0;5.7506,.4634,0;-5.569,6.5333,0;-6.0009,5.7827,0;3.6694,1.321,0;-1.2351,4.0399,0;-4.2658,3.7853,0;2.631,7.385,0;-5.2143,-1.2383,0;4.6597,2.5946,0;5.4313,-1.3109,0;

Duplicates ChEBI187780_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187780_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187780_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187780_p0.sdf

Formula	C₂₉H₃₇N₅O₉
MW	599.64
InChIKey	SBTRTGWXCQVLKM-MXXGKICNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	43
Number_Rings	3
Number_Bonds	82
Rotat_Bonds	21
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	14
HB_Donor	8
HB_Acceptor	9
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	-1.96
logP	0.5634
PSA	231.62
MR	156.396
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-361.65265
PM7_Total_Energy_ev	-7652.10194
PM7_Electronic_Energy_ev	-80159.41015
PM7_Dipole_Debye	3.79721
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.09
PM7_LUMO_Energy_ev	-0.176
PM7_COSMO_Area_square_ang	539.39
PM7_COSMO_Volue_cubic_ang	727.07
PM7_Electron_Affinity_ev	0.176
PM7_Ionization_Energy_ev	9.09
PM7_Energy_Gap_ev	8.914
PM7_Global_Hardness_ev	4.457
PM7_Global_Softness_ev	0.2243661655822302
PM7_Chemical_Potential_ev	-4.633
PM7_Electronigativity_ev	4.633
PM7_Back_Donation_Energy_ev	-1.11425
PM7_Electrophilicity_ev	2.4079749831725374
OPENEYE_Name	(2~{S},3~{R})-2-[[(2~{S})-1-[(2~{S})-2-[[(2~{S})-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxy-butanoic acid
SMILES	c1cc(ccc1CC(C(=O)N2CCCC2C(=O)NC(C(=O)O)C(C)O)NC(=O)C(Cc3ccc(cc3)O)NC(=O)CN)O
Canonical_SMILES	NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)[C@H](O)C)Cc1ccc(cc1)O)Cc1ccc(cc1)O
InChI	1/C29H37N5O9/c1-16(35)25(29(42)43)33-27(40)23-3-2-12-34(23)28(41)22(14-18-6-10-20(37)11-7-18)32-26(39)21(31-24(38)15-30)13-17-4-8-19(36)9-5-17/h4-11,16,21-23,25,35-37H,2-3,12-15,30H2,1H3,(H,31,38)(H,32,39)(H,33,40)(H,42,43)/f/h31-33,42H
InChI_3D	1S/C29H37N5O9/c1-16(35)25(29(42)43)33-27(40)23-3-2-12-34(23)28(41)22(14-18-6-10-20(37)11-7-18)32-26(39)21(31-24(38)15-30)13-17-4-8-19(36)9-5-17/h4-11,16,21-23,25,35-37H,2-3,12-15,30H2,1H3,(H,31,38)(H,32,39)(H,33,40)(H,42,43)/t16-,21+,22+,23+,25+/m1/s1
AuxInfo	1/1/N:22,18,19,3,4,1,2,7,8,5,6,20,24,23,25,29,10,9,12,11,27,26,21,15,28,16,13,14,17,31,34,33,32,30,43,41,40,37,38,35,36,39,42/E:(4,5)(6,7)(8,9)(10,11)(42,43)/F:22,18,19,3,4,1,2,7,8,5,6,20,24,23,25,29,10,9,12,11,27,26,21,15,28,16,13,14,17,31,34,33,32,30,43,41,40,37,38,35,36,42,39/E:(4,5)(6,7)(8,9)(10,11)/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;;;;;s18;s18;s13s19;;s9;s10;s15;s14s23;s16s24;s17;s22s28;s14s20s21;s25;s13s28;s16s26;s15s27;d13;d14;d15;d16;d17;s11;s12;s17;s29;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s31;s31;s32;s33;s34;s40;s41;s42;s43;/rC:1.6299,4.7735,0;.126,5.6387,0;-3.4599,.9399,0;-4.9637,1.8051,0;2.1311,5.6448,0;.6273,6.51,0;-3.9611,.0686,0;-5.465,.9338,0;.6298,4.7749,0;-3.9637,1.8037,0;1.6324,6.5174,0;-4.9662,.0611,0;2.9108,.2372,0;.4993,2.5426,0;-3.8347,5.036,0;-2.0996,3.0386,0;5.042,1.3281,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;6.4593,-.4014,0;.1312,3.9081,0;-3.465,2.6705,0;-4.7015,5.5347,0;-.3675,3.0413,0;-2.9664,3.5373,0;4.6336,.4153,0;5.5465,.007,0;.5008,1.5426,0;-5.5682,6.0333,0;3.7208,.8236,0;-1.2343,3.54,0;-3.8331,4.036,0;3.0136,-.7575,0;1.3645,3.0439,0;-2.9694,5.5373,0;-2.098,2.0386,0;6.0367,1.4309,0;2.131,7.3842,0;-5.4649,-.8057,0;4.4556,2.1382,0;5.1382,-.9059,0;1.8799,4.3405,0;-.374,5.6372,0;-2.9599,.9414,0;-5.2138,2.2381,0;2.6311,5.6441,0;.3753,6.9419,0;-3.7092,-.3633,0;-5.965,.9345,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;6.2551,-.8578,0;6.6635,.0551,0;6.9157,-.6055,0;-.3022,4.1574,0;.5646,3.6587,0;-3.8984,2.9199,0;-3.0316,2.4212,0;-4.4521,5.968,0;-4.9508,5.1013,0;-.6169,2.6079,0;-2.717,3.9707,0;4.4295,-.0411,0;5.7506,.4634,0;-5.569,6.5333,0;-6.0009,5.7827,0;3.6694,1.321,0;-1.2351,4.0399,0;-4.2658,3.7853,0;2.631,7.385,0;-5.2143,-1.2383,0;4.6597,2.5946,0;5.4313,-1.3109,0;
Duplicates	ChEBI187780_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187780_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187780_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187780_p0.sdf