CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188770_p0 (103060)

Formula C₃₁H₄₇N₇O₆

MW 613.76

InChIKey HYYCBNZMVDXFIO-BGHBZJIYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 91

Number_Heavy_Atoms 44

Number_Rings 3

Number_Bonds 93

Rotat_Bonds 22

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 13

HB_Donor 7

HB_Acceptor 6

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 0.37

logP 3.5068

PSA 216.23

MR 171.953

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -261.4688

PM7_Total_Energy_ev -7519.42093

PM7_Electronic_Energy_ev -88759.14697

PM7_Dipole_Debye 9.15221

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.357

PM7_LUMO_Energy_ev -0.063

PM7_COSMO_Area_square_ang 541.5

PM7_COSMO_Volue_cubic_ang 773.85

PM7_Electron_Affinity_ev 0.063

PM7_Ionization_Energy_ev 8.357

PM7_Energy_Gap_ev 8.294

PM7_Global_Hardness_ev 4.147

PM7_Global_Softness_ev 0.24113817217265493

PM7_Chemical_Potential_ev -4.21

PM7_Electronigativity_ev 4.21

PM7_Back_Donation_Energy_ev -1.03675

PM7_Electrophilicity_ev 2.1369785387026767

OPENEYE_Name (2~{S})-5-guanidino-2-[[(2~{S})-1-[(2~{R})-2-[[(3~{S})-3-hydroxy-7-methyl-octanoyl]amino]-3-(1~{H}-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]pentanoic acid

SMILES c1ccc2c(c1)c(c[nH]2)CC(C(=O)N3CCCC3C(=O)NC(C(=O)O)CCCN=C(N)N)NC(=O)CC(CCCC(C)C)O

Canonical_SMILES O[C@H](CC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)CCCN=C(N)N)Cc1c[nH]c2c1cccc2)CCCC(C)C

InChI 1/C31H47N7O6/c1-19(2)8-5-9-21(39)17-27(40)36-25(16-20-18-35-23-11-4-3-10-22(20)23)29(42)38-15-7-13-26(38)28(41)37-24(30(43)44)12-6-14-34-31(32)33/h3-4,10-11,18-19,21,24-26,35,39H,5-9,12-17H2,1-2H3,(H,36,40)(H,37,41)(H,43,44)(H4,32,33,34)/f/h36-37,43H,32-33H2

InChI_3D 1S/C31H47N7O6/c1-19(2)8-5-9-21(39)17-27(40)36-25(16-20-18-35-23-11-4-3-10-22(20)23)29(42)38-15-7-13-26(38)28(41)37-24(30(43)44)12-6-14-34-31(32)33/h3-4,10-11,18-19,21,24-26,35,39H,5-9,12-17H2,1-2H3,(H,36,40)(H,37,41)(H,43,44)(H4,32,33,34)/t21-,24-,25+,26-/m0/s1

AuxInfo 1/1/N:18,19,1,2,22,23,14,25,26,3,4,24,15,27,16,20,21,5,30,7,31,6,8,29,28,17,11,9,10,12,13,35,36,32,33,38,37,34,44,41,39,40,42,43/E:(1,2)(32,33)(43,44)/F:18,19,1,2,22,23,14,25,26,3,4,24,15,27,16,20,21,5,30,7,31,6,8,29,28,17,11,9,10,12,13,35,36,32,33,38,37,34,44,41,39,40,43,42/E:(1,2)(32,33)/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;;;;;;s14;s14;s9s15;;;s7;s11;;;s23;s22;s22;s23;s10s20;s12s24;s18s19s25;s21s26;d13s27;s5s8;s10s16s17;s13;s13;s9s29;s11s28;d9;d10;d11;d12;s12;s31;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s31;s33;s35;s35;s36;s36;s37;s38;s43;s44;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;5.2202,-5.2681,0;3.6207,-3.1657,0;1.6176,-1.8544,0;4.9014,-7.8946,0;.1089,-7.0204,0;6.2116,-3.2022,0;6.0048,-4.1821,0;5.3436,-2.7057,0;5.0092,-4.2906,0;-4.3978,-2.7572,0;-5.0399,-4.0172,0;3.0028,-1.2636,0;.6665,-2.1634,0;-2.1867,-3.0903,0;2.7353,-7.3392,0;3.7128,-7.1282,0;-3.1378,-3.3993,0;-1.2357,-2.7814,0;1.7579,-7.5503,0;3.3117,-2.2146,0;4.6903,-6.9171,0;-4.0889,-3.7083,0;-.2846,-2.4724,0;.7804,-7.7613,0;2.6938,1.3169,0;4.5988,-3.3737,0;.4148,-6.0683,0;-.8686,-7.2314,0;4.4792,-5.9396,0;2.3607,-2.5236,0;6.1723,-5.5741,0;2.9515,-3.9088,0;1.8255,-.8763,0;4.1604,-8.5661,0;5.8534,-8.2005,0;-.5936,-1.5213,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;6.6875,-3.3555,0;6.4135,-2.7447,0;6.0064,-4.6821,0;6.5022,-4.2332,0;5.6366,-2.3006,0;4.972,-2.3712,0;4.534,-4.4464,0;-3.9223,-2.6027,0;-4.8734,-2.9117,0;-4.5523,-2.2817,0;-5.1944,-3.5417,0;-4.8855,-4.4928,0;-5.5155,-4.1717,0;2.5272,-1.4181,0;3.4783,-1.1091,0;.512,-1.6879,0;.821,-2.639,0;-2.0322,-3.5659,0;-2.3412,-2.6148,0;2.8409,-7.828,0;2.6298,-6.8505,0;3.8184,-7.6169,0;3.6073,-6.6394,0;-3.2923,-2.9238,0;-2.9833,-3.8748,0;-1.0812,-3.2569,0;-1.3901,-2.3058,0;1.8634,-8.039,0;1.6523,-7.0616,0;3.7873,-2.0602,0;5.179,-6.8116,0;-3.9344,-4.1838,0;-.1301,-2.9479,0;2.8483,1.7924,0;.9036,-5.9628,0;.0791,-5.6978,0;-1.2043,-6.8609,0;-1.0216,-7.7074,0;4.0032,-5.7867,0;2.2567,-3.0127,0;6.2239,-7.8648,0;-1.0826,-1.4173,0;

Duplicates ChEBI188770_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188770_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188770_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188770_p0.sdf

Formula	C₃₁H₄₇N₇O₆
MW	613.76
InChIKey	HYYCBNZMVDXFIO-BGHBZJIYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	91
Number_Heavy_Atoms	44
Number_Rings	3
Number_Bonds	93
Rotat_Bonds	22
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	13
HB_Donor	7
HB_Acceptor	6
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	0.37
logP	3.5068
PSA	216.23
MR	171.953
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-261.4688
PM7_Total_Energy_ev	-7519.42093
PM7_Electronic_Energy_ev	-88759.14697
PM7_Dipole_Debye	9.15221
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.357
PM7_LUMO_Energy_ev	-0.063
PM7_COSMO_Area_square_ang	541.5
PM7_COSMO_Volue_cubic_ang	773.85
PM7_Electron_Affinity_ev	0.063
PM7_Ionization_Energy_ev	8.357
PM7_Energy_Gap_ev	8.294
PM7_Global_Hardness_ev	4.147
PM7_Global_Softness_ev	0.24113817217265493
PM7_Chemical_Potential_ev	-4.21
PM7_Electronigativity_ev	4.21
PM7_Back_Donation_Energy_ev	-1.03675
PM7_Electrophilicity_ev	2.1369785387026767
OPENEYE_Name	(2~{S})-5-guanidino-2-[[(2~{S})-1-[(2~{R})-2-[[(3~{S})-3-hydroxy-7-methyl-octanoyl]amino]-3-(1~{H}-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]pentanoic acid
SMILES	c1ccc2c(c1)c(c[nH]2)CC(C(=O)N3CCCC3C(=O)NC(C(=O)O)CCCN=C(N)N)NC(=O)CC(CCCC(C)C)O
Canonical_SMILES	O[C@H](CC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)CCCN=C(N)N)Cc1c[nH]c2c1cccc2)CCCC(C)C
InChI	1/C31H47N7O6/c1-19(2)8-5-9-21(39)17-27(40)36-25(16-20-18-35-23-11-4-3-10-22(20)23)29(42)38-15-7-13-26(38)28(41)37-24(30(43)44)12-6-14-34-31(32)33/h3-4,10-11,18-19,21,24-26,35,39H,5-9,12-17H2,1-2H3,(H,36,40)(H,37,41)(H,43,44)(H4,32,33,34)/f/h36-37,43H,32-33H2
InChI_3D	1S/C31H47N7O6/c1-19(2)8-5-9-21(39)17-27(40)36-25(16-20-18-35-23-11-4-3-10-22(20)23)29(42)38-15-7-13-26(38)28(41)37-24(30(43)44)12-6-14-34-31(32)33/h3-4,10-11,18-19,21,24-26,35,39H,5-9,12-17H2,1-2H3,(H,36,40)(H,37,41)(H,43,44)(H4,32,33,34)/t21-,24-,25+,26-/m0/s1
AuxInfo	1/1/N:18,19,1,2,22,23,14,25,26,3,4,24,15,27,16,20,21,5,30,7,31,6,8,29,28,17,11,9,10,12,13,35,36,32,33,38,37,34,44,41,39,40,42,43/E:(1,2)(32,33)(43,44)/F:18,19,1,2,22,23,14,25,26,3,4,24,15,27,16,20,21,5,30,7,31,6,8,29,28,17,11,9,10,12,13,35,36,32,33,38,37,34,44,41,39,40,43,42/E:(1,2)(32,33)/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;;;;;;s14;s14;s9s15;;;s7;s11;;;s23;s22;s22;s23;s10s20;s12s24;s18s19s25;s21s26;d13s27;s5s8;s10s16s17;s13;s13;s9s29;s11s28;d9;d10;d11;d12;s12;s31;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s31;s33;s35;s35;s36;s36;s37;s38;s43;s44;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;5.2202,-5.2681,0;3.6207,-3.1657,0;1.6176,-1.8544,0;4.9014,-7.8946,0;.1089,-7.0204,0;6.2116,-3.2022,0;6.0048,-4.1821,0;5.3436,-2.7057,0;5.0092,-4.2906,0;-4.3978,-2.7572,0;-5.0399,-4.0172,0;3.0028,-1.2636,0;.6665,-2.1634,0;-2.1867,-3.0903,0;2.7353,-7.3392,0;3.7128,-7.1282,0;-3.1378,-3.3993,0;-1.2357,-2.7814,0;1.7579,-7.5503,0;3.3117,-2.2146,0;4.6903,-6.9171,0;-4.0889,-3.7083,0;-.2846,-2.4724,0;.7804,-7.7613,0;2.6938,1.3169,0;4.5988,-3.3737,0;.4148,-6.0683,0;-.8686,-7.2314,0;4.4792,-5.9396,0;2.3607,-2.5236,0;6.1723,-5.5741,0;2.9515,-3.9088,0;1.8255,-.8763,0;4.1604,-8.5661,0;5.8534,-8.2005,0;-.5936,-1.5213,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;6.6875,-3.3555,0;6.4135,-2.7447,0;6.0064,-4.6821,0;6.5022,-4.2332,0;5.6366,-2.3006,0;4.972,-2.3712,0;4.534,-4.4464,0;-3.9223,-2.6027,0;-4.8734,-2.9117,0;-4.5523,-2.2817,0;-5.1944,-3.5417,0;-4.8855,-4.4928,0;-5.5155,-4.1717,0;2.5272,-1.4181,0;3.4783,-1.1091,0;.512,-1.6879,0;.821,-2.639,0;-2.0322,-3.5659,0;-2.3412,-2.6148,0;2.8409,-7.828,0;2.6298,-6.8505,0;3.8184,-7.6169,0;3.6073,-6.6394,0;-3.2923,-2.9238,0;-2.9833,-3.8748,0;-1.0812,-3.2569,0;-1.3901,-2.3058,0;1.8634,-8.039,0;1.6523,-7.0616,0;3.7873,-2.0602,0;5.179,-6.8116,0;-3.9344,-4.1838,0;-.1301,-2.9479,0;2.8483,1.7924,0;.9036,-5.9628,0;.0791,-5.6978,0;-1.2043,-6.8609,0;-1.0216,-7.7074,0;4.0032,-5.7867,0;2.2567,-3.0127,0;6.2239,-7.8648,0;-1.0826,-1.4173,0;
Duplicates	ChEBI188770_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188770_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188770_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188770_p0.sdf