CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187780_p7 (102185)

Formula C₂₉H₃₇N₅O₉

MW 599.64

InChIKey SBTRTGWXCQVLKM-MOEQYXSANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 43

Number_Rings 3

Number_Bonds 83

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 7

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP -1.59

logP -0.8537

PSA 233.24

MR 157.654

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -307.33465

PM7_Total_Energy_ev -7649.19324

PM7_Electronic_Energy_ev -83594.97197

PM7_Dipole_Debye 53.0448

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.794

PM7_LUMO_Energy_ev -2.103

PM7_COSMO_Area_square_ang 503.14

PM7_COSMO_Volue_cubic_ang 710.08

PM7_Electron_Affinity_ev 2.103

PM7_Ionization_Energy_ev 6.794

PM7_Energy_Gap_ev 4.691

PM7_Global_Hardness_ev 2.3455

PM7_Global_Softness_ev 0.4263483265828182

PM7_Chemical_Potential_ev -4.4485

PM7_Electronigativity_ev 4.4485

PM7_Back_Donation_Energy_ev -0.586375

PM7_Electrophilicity_ev 4.218535973140056

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

SMILES c1cc(ccc1CC(C(=O)N2CCCC2C(=O)NC(C(=O)[O-])C(C)O)NC(=O)C(Cc3ccc(cc3)O)NC(=O)C[NH3+])O

Canonical_SMILES [NH3+]CC(=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/h30-33H

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)/p+1/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:m/E:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNOOOOOOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s43;s31;/rC:1.6287,5.5235,0;.1248,6.3887,0;-3.4655,7.1667,0;-1.9616,6.3015,0;2.13,6.3948,0;.6261,7.26,0;-2.9642,8.038,0;-1.4603,7.1728,0;.6287,5.5249,0;-2.9616,6.3029,0;1.6312,7.2674,0;-1.9591,8.0454,0;1.8142,1.8173,0;.4981,3.2926,0;-4.4662,3.419,0;-2.1007,3.7886,0;4.1799,1.4487,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.9458,-.416,0;.13,4.6581,0;-3.8343,4.786,0;-4.9649,2.5522,0;-.3687,3.7913,0;-2.9675,4.2873,0;3.3133,.9497,0;3.8124,.0831,0;.5008,1.5426,0;-5.4635,1.6854,0;2.8142,1.8162,0;-1.2355,4.2899,0;-3.4662,3.4205,0;1.3151,2.6838,0;1.3634,3.7939,0;-4.9675,4.2842,0;-2.0992,2.7886,0;5.0453,.9478,0;2.1299,8.1342,0;-1.4604,8.9122,0;4.1809,2.4487,0;4.3115,-.7834,0;1.8788,5.0905,0;-.3752,6.3872,0;-3.9655,7.1652,0;-1.7115,5.8685,0;2.63,6.3941,0;.3742,7.6919,0;-3.2161,8.4699,0;-.9603,7.1721,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;2.6963,.0173,0;3.1954,-.8492,0;2.5125,-.6655,0;-.3034,4.9074,0;.5634,4.4087,0;-4.2677,5.0353,0;-4.0836,4.3526,0;-5.3982,2.8015,0;-4.5315,2.3029,0;-.618,3.3579,0;-2.7182,4.7207,0;2.88,.7001,0;4.2457,.3327,0;-5.8969,1.9347,0;-5.0301,1.4361,0;3.0647,2.249,0;-1.2362,4.7899,0;-3.2155,2.9879,0;2.6299,8.135,0;-1.7111,9.3449,0;4.8115,-.784,0;-5.7129,1.252,0;

Duplicates ChEBI187780_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187780_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187780_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187780_p7.sdf

Formula	C₂₉H₃₇N₅O₉
MW	599.64
InChIKey	SBTRTGWXCQVLKM-MOEQYXSANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	43
Number_Rings	3
Number_Bonds	83
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	7
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	-1.59
logP	-0.8537
PSA	233.24
MR	157.654
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-307.33465
PM7_Total_Energy_ev	-7649.19324
PM7_Electronic_Energy_ev	-83594.97197
PM7_Dipole_Debye	53.0448
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.794
PM7_LUMO_Energy_ev	-2.103
PM7_COSMO_Area_square_ang	503.14
PM7_COSMO_Volue_cubic_ang	710.08
PM7_Electron_Affinity_ev	2.103
PM7_Ionization_Energy_ev	6.794
PM7_Energy_Gap_ev	4.691
PM7_Global_Hardness_ev	2.3455
PM7_Global_Softness_ev	0.4263483265828182
PM7_Chemical_Potential_ev	-4.4485
PM7_Electronigativity_ev	4.4485
PM7_Back_Donation_Energy_ev	-0.586375
PM7_Electrophilicity_ev	4.218535973140056
OPENEYE_Name	(2~{S},3~{R})-2-[[(2~{S})-1-[(2~{S})-2-[[(2~{S})-2-[(2-azaniumylacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxy-butanoate
SMILES	c1cc(ccc1CC(C(=O)N2CCCC2C(=O)NC(C(=O)[O-])C(C)O)NC(=O)C(Cc3ccc(cc3)O)NC(=O)C[NH3+])O
Canonical_SMILES	[NH3+]CC(=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/h30-33H
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)/p+1/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:m/E:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNOOOOOOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s43;s31;/rC:1.6287,5.5235,0;.1248,6.3887,0;-3.4655,7.1667,0;-1.9616,6.3015,0;2.13,6.3948,0;.6261,7.26,0;-2.9642,8.038,0;-1.4603,7.1728,0;.6287,5.5249,0;-2.9616,6.3029,0;1.6312,7.2674,0;-1.9591,8.0454,0;1.8142,1.8173,0;.4981,3.2926,0;-4.4662,3.419,0;-2.1007,3.7886,0;4.1799,1.4487,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.9458,-.416,0;.13,4.6581,0;-3.8343,4.786,0;-4.9649,2.5522,0;-.3687,3.7913,0;-2.9675,4.2873,0;3.3133,.9497,0;3.8124,.0831,0;.5008,1.5426,0;-5.4635,1.6854,0;2.8142,1.8162,0;-1.2355,4.2899,0;-3.4662,3.4205,0;1.3151,2.6838,0;1.3634,3.7939,0;-4.9675,4.2842,0;-2.0992,2.7886,0;5.0453,.9478,0;2.1299,8.1342,0;-1.4604,8.9122,0;4.1809,2.4487,0;4.3115,-.7834,0;1.8788,5.0905,0;-.3752,6.3872,0;-3.9655,7.1652,0;-1.7115,5.8685,0;2.63,6.3941,0;.3742,7.6919,0;-3.2161,8.4699,0;-.9603,7.1721,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;2.6963,.0173,0;3.1954,-.8492,0;2.5125,-.6655,0;-.3034,4.9074,0;.5634,4.4087,0;-4.2677,5.0353,0;-4.0836,4.3526,0;-5.3982,2.8015,0;-4.5315,2.3029,0;-.618,3.3579,0;-2.7182,4.7207,0;2.88,.7001,0;4.2457,.3327,0;-5.8969,1.9347,0;-5.0301,1.4361,0;3.0647,2.249,0;-1.2362,4.7899,0;-3.2155,2.9879,0;2.6299,8.135,0;-1.7111,9.3449,0;4.8115,-.784,0;-5.7129,1.252,0;
Duplicates	ChEBI187780_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187780_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187780_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187780_p7.sdf