CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188770_p7 (103061)

Formula C₃₁H₄₇N₇O₆

MW 613.76

InChIKey HYYCBNZMVDXFIO-NOKLKAJZNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 92

Number_Heavy_Atoms 44

Number_Rings 3

Number_Bonds 94

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 1.08

logP 3.721

PSA 227.72

MR 172.915

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -241.644

PM7_Total_Energy_ev -7518.88389

PM7_Electronic_Energy_ev -84980.76743

PM7_Dipole_Debye 10.29689

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.177

PM7_LUMO_Energy_ev -0.189

PM7_COSMO_Area_square_ang 569.71

PM7_COSMO_Volue_cubic_ang 773.8

PM7_Electron_Affinity_ev 0.189

PM7_Ionization_Energy_ev 8.177

PM7_Energy_Gap_ev 7.988

PM7_Global_Hardness_ev 3.994

PM7_Global_Softness_ev 0.25037556334501754

PM7_Chemical_Potential_ev -4.183

PM7_Electronigativity_ev 4.183

PM7_Back_Donation_Energy_ev -0.9985

PM7_Electrophilicity_ev 2.1904718327491235

OPENEYE_Name (2~{S})-5-(diaminomethyleneammonio)-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]pentanoate

SMILES c1ccc2c(c1)c(c[nH]2)CC(C(=O)N3CCCC3C(=O)NC(C(=O)[O-])CCC[NH+]=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)CCC[NH]=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/h34,36-37H,32-33H2

InChI_3D 1S/C31H48N7O6/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/h3-4,10-11,18-19,21,24-26,34-35,39H,5-9,12-17,32-33H2,1-2H3,(H,36,40)(H,37,41)(H,43,44)/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:m/E:m/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNNNOOOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s44;s32;/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;4.7925,-4.7581,0;3.6207,-3.1657,0;1.6176,-1.8544,0;4.6647,-7.1488,0;9.2616,-8.7615,0;6.9452,-3.3581,0;6.7384,-4.338,0;6.0772,-2.8617,0;5.7428,-4.4466,0;-4.3978,-2.7572,0;-5.0399,-4.0172,0;3.0028,-1.2636,0;.6665,-2.1634,0;-2.1867,-3.0903,0;6.8216,-7.7384,0;6.0768,-7.0712,0;-3.1378,-3.3993,0;-1.2357,-2.7814,0;7.5665,-8.4057,0;3.3117,-2.2146,0;5.3319,-6.404,0;-4.0889,-3.7083,0;-.2846,-2.4724,0;8.3113,-9.0729,0;2.6938,1.3169,0;5.3325,-3.5296,0;9.467,-7.7828,0;10.0064,-9.4287,0;4.5871,-5.7367,0;2.3607,-2.5236,0;4.0477,-4.0908,0;2.9515,-3.9088,0;1.8255,-.8763,0;4.9761,-8.0991,0;3.686,-6.9434,0;-.5936,-1.5213,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;7.4211,-3.5115,0;7.1471,-2.9007,0;6.74,-4.838,0;7.2358,-4.3892,0;6.3703,-2.4566,0;5.7056,-2.5272,0;5.8483,-4.9354,0;-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;6.488,-8.1109,0;7.1552,-7.366,0;6.4104,-6.6988,0;5.7431,-7.4436,0;-3.2923,-2.9238,0;-2.9833,-3.8748,0;-1.0812,-3.2569,0;-1.3901,-2.3058,0;7.2328,-8.7781,0;7.9001,-8.0333,0;3.7873,-2.0602,0;5.6655,-6.0315,0;-3.9344,-4.1838,0;-.1301,-2.9479,0;2.8483,1.7924,0;9.0946,-7.4492,0;9.9421,-7.6271,0;10.4815,-9.273,0;9.9037,-9.9181,0;4.1119,-5.8924,0;2.2567,-3.0127,0;-1.0826,-1.4173,0;8.2086,-9.5623,0;

Duplicates ChEBI188770_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188770_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188770_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188770_p7.sdf

Formula	C₃₁H₄₇N₇O₆
MW	613.76
InChIKey	HYYCBNZMVDXFIO-NOKLKAJZNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	92
Number_Heavy_Atoms	44
Number_Rings	3
Number_Bonds	94
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	1.08
logP	3.721
PSA	227.72
MR	172.915
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-241.644
PM7_Total_Energy_ev	-7518.88389
PM7_Electronic_Energy_ev	-84980.76743
PM7_Dipole_Debye	10.29689
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.177
PM7_LUMO_Energy_ev	-0.189
PM7_COSMO_Area_square_ang	569.71
PM7_COSMO_Volue_cubic_ang	773.8
PM7_Electron_Affinity_ev	0.189
PM7_Ionization_Energy_ev	8.177
PM7_Energy_Gap_ev	7.988
PM7_Global_Hardness_ev	3.994
PM7_Global_Softness_ev	0.25037556334501754
PM7_Chemical_Potential_ev	-4.183
PM7_Electronigativity_ev	4.183
PM7_Back_Donation_Energy_ev	-0.9985
PM7_Electrophilicity_ev	2.1904718327491235
OPENEYE_Name	(2~{S})-5-(diaminomethyleneammonio)-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]pentanoate
SMILES	c1ccc2c(c1)c(c[nH]2)CC(C(=O)N3CCCC3C(=O)NC(C(=O)[O-])CCC[NH+]=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)CCC[NH]=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/h34,36-37H,32-33H2
InChI_3D	1S/C31H48N7O6/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/h3-4,10-11,18-19,21,24-26,34-35,39H,5-9,12-17,32-33H2,1-2H3,(H,36,40)(H,37,41)(H,43,44)/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:m/E:m/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNNNOOOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s44;s32;/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;4.7925,-4.7581,0;3.6207,-3.1657,0;1.6176,-1.8544,0;4.6647,-7.1488,0;9.2616,-8.7615,0;6.9452,-3.3581,0;6.7384,-4.338,0;6.0772,-2.8617,0;5.7428,-4.4466,0;-4.3978,-2.7572,0;-5.0399,-4.0172,0;3.0028,-1.2636,0;.6665,-2.1634,0;-2.1867,-3.0903,0;6.8216,-7.7384,0;6.0768,-7.0712,0;-3.1378,-3.3993,0;-1.2357,-2.7814,0;7.5665,-8.4057,0;3.3117,-2.2146,0;5.3319,-6.404,0;-4.0889,-3.7083,0;-.2846,-2.4724,0;8.3113,-9.0729,0;2.6938,1.3169,0;5.3325,-3.5296,0;9.467,-7.7828,0;10.0064,-9.4287,0;4.5871,-5.7367,0;2.3607,-2.5236,0;4.0477,-4.0908,0;2.9515,-3.9088,0;1.8255,-.8763,0;4.9761,-8.0991,0;3.686,-6.9434,0;-.5936,-1.5213,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;7.4211,-3.5115,0;7.1471,-2.9007,0;6.74,-4.838,0;7.2358,-4.3892,0;6.3703,-2.4566,0;5.7056,-2.5272,0;5.8483,-4.9354,0;-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;6.488,-8.1109,0;7.1552,-7.366,0;6.4104,-6.6988,0;5.7431,-7.4436,0;-3.2923,-2.9238,0;-2.9833,-3.8748,0;-1.0812,-3.2569,0;-1.3901,-2.3058,0;7.2328,-8.7781,0;7.9001,-8.0333,0;3.7873,-2.0602,0;5.6655,-6.0315,0;-3.9344,-4.1838,0;-.1301,-2.9479,0;2.8483,1.7924,0;9.0946,-7.4492,0;9.9421,-7.6271,0;10.4815,-9.273,0;9.9037,-9.9181,0;4.1119,-5.8924,0;2.2567,-3.0127,0;-1.0826,-1.4173,0;8.2086,-9.5623,0;
Duplicates	ChEBI188770_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188770_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188770_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188770_p7.sdf