CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101650_p7 (1764)

Formula C₃₀H₃₈N₆O₇S

MW 626.73

InChIKey OZNVPBUMAKYBLN-BKFUYNFVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 83

Number_Heavy_Atoms 44

Number_Rings 3

Number_Bonds 85

Rotat_Bonds 22

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 13

HB_Donor 7

HB_Acceptor 7

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP -0.1

logP 0.8238

PSA 233.87

MR 167.309

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -249.19158

PM7_Total_Energy_ev -7559.70837

PM7_Electronic_Energy_ev -85863.70395

PM7_Dipole_Debye 6.7401

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.005

PM7_LUMO_Energy_ev -0.429

PM7_COSMO_Area_square_ang 527.36

PM7_COSMO_Volue_cubic_ang 765.34

PM7_Electron_Affinity_ev 0.429

PM7_Ionization_Energy_ev 8.005

PM7_Energy_Gap_ev 7.576

PM7_Global_Hardness_ev 3.788

PM7_Global_Softness_ev 0.26399155227032733

PM7_Chemical_Potential_ev -4.217

PM7_Electronigativity_ev 4.217

PM7_Back_Donation_Energy_ev -0.947

PM7_Electrophilicity_ev 2.3472926346356915

OPENEYE_Name (2~{S})-2-[[(2~{R})-2-[[2-[[2-[[(2~{S})-2-azaniumyl-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]-methyl-amino]-3-(1~{H}-indol-3-yl)propanoyl]amino]-4-methylsulfanyl-butanoate

SMILES c1ccc2c(c1)c(c[nH]2)CC(C(=O)NC(C(=O)[O-])CCSC)N(C(=O)CNC(=O)CNC(=O)C(Cc3ccc(cc3)O)[NH3+])C

Canonical_SMILES CSCC[C@@H](C(=O)O)NC(=O)[C@H](N(C(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(cc1)O)[NH3+])C)Cc1c[nH]c2c1cccc2

InChI 1/C30H38N6O7S/c1-36(27(39)17-33-26(38)16-34-28(40)22(31)13-18-7-9-20(37)10-8-18)25(29(41)35-24(30(42)43)11-12-44-2)14-19-15-32-23-6-4-3-5-21(19)23/h3-10,15,22,24-25,32,37H,11-14,16-17,31H2,1-2H3,(H,33,38)(H,34,40)(H,35,41)(H,42,43)/f/h31,33-35H

InChI_3D 1S/C30H38N6O7S/c1-36(27(39)17-33-26(38)16-34-28(40)22(31)13-18-7-9-20(37)10-8-18)25(29(41)35-24(30(42)43)11-12-44-2)14-19-15-32-23-6-4-3-5-21(19)23/h3-10,15,22,24-25,32,37H,11-14,16-17,31H2,1-2H3,(H,33,38)(H,34,40)(H,35,41)(H,42,43)/p+1/t22-,24-,25+/m0/s1

AuxInfo 1/1/N:20,21,1,2,3,6,4,5,7,8,26,27,22,23,9,24,25,11,12,14,10,28,13,30,29,15,16,17,18,19,32,31,33,34,35,36,42,37,38,39,40,41,43,44/E:(7,8)(9,10)(42,43)/F:m/E:m/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNNOOOOOOO-SHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;d3;s4d5;d9s10;d6s10;s7d8;;;;;;;;s11;s12;s15;s16;;s26;s17s22;s18s23;s19s26;s9s13;s28;s15s25;s17s24;s18s30;s16s20s29;d15;d16;d17;d18;d19;s14;s19;s21s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s31;s32;s32;s33;s34;s35;s42;s32;/rC:;0,1.0058,0;.868,-.4978,0;-1.957,-7.4628,0;-3.6071,-7.9989,0;.868,1.5138,0;-1.6464,-8.4189,0;-3.2965,-8.9549,0;3.2858,.5023,0;1.736,-.0012,0;-2.9358,-7.2577,0;2.6938,-.3125,0;1.736,1.0058,0;-2.3146,-9.1698,0;-.4925,-3.4505,0;1.6176,-1.8544,0;-2.6026,-5.0466,0;4.2628,-1.9057,0;6.9081,-1.9569,0;2.1527,-3.5018,0;7.1929,-6.0702,0;-3.2447,-6.3066,0;3.0028,-1.2636,0;-1.4436,-3.7595,0;.6665,-2.1634,0;6.266,-3.2169,0;6.5749,-4.168,0;-3.5537,-5.3556,0;3.3117,-2.2146,0;5.957,-2.2659,0;2.6938,1.3169,0;-3.8627,-4.4045,0;-.2846,-2.4724,0;-2.3947,-4.0685,0;5.0059,-2.5748,0;2.3607,-2.5236,0;.2506,-4.1197,0;1.8255,-.8763,0;-1.8595,-5.7158,0;4.4708,-.9275,0;7.116,-.9788,0;-2.0057,-10.1208,0;7.6512,-2.6261,0;6.8839,-5.1191,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;-1.623,-7.0908,0;-4.096,-7.8942,0;.868,2.0138,0;-1.1571,-8.5214,0;-3.6322,-9.3255,0;3.7858,.5023,0;1.6636,-3.3978,0;2.6418,-3.6057,0;2.0487,-3.9908,0;6.7173,-6.2246,0;7.6684,-5.9157,0;7.3474,-6.5457,0;-3.7203,-6.4611,0;-2.7692,-6.1522,0;2.5272,-1.4181,0;3.4783,-1.1091,0;-1.2891,-4.235,0;-1.5981,-3.284,0;.512,-1.6879,0;.821,-2.639,0;6.7415,-3.0625,0;5.7904,-3.3714,0;6.0994,-4.3225,0;7.0505,-4.0135,0;-4.0293,-5.5101,0;3.4662,-2.6902,0;5.8025,-1.7903,0;2.8483,1.7924,0;-4.3382,-4.559,0;-4.0172,-3.929,0;-.6561,-2.1378,0;-2.7662,-3.7339,0;4.9019,-3.0639,0;-1.5166,-10.2248,0;-3.3872,-4.25,0;

Duplicates CHEMBL101650_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101650_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101650_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101650_p7.sdf

Formula	C₃₀H₃₈N₆O₇S
MW	626.73
InChIKey	OZNVPBUMAKYBLN-BKFUYNFVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	83
Number_Heavy_Atoms	44
Number_Rings	3
Number_Bonds	85
Rotat_Bonds	22
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	13
HB_Donor	7
HB_Acceptor	7
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	-0.1
logP	0.8238
PSA	233.87
MR	167.309
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-249.19158
PM7_Total_Energy_ev	-7559.70837
PM7_Electronic_Energy_ev	-85863.70395
PM7_Dipole_Debye	6.7401
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.005
PM7_LUMO_Energy_ev	-0.429
PM7_COSMO_Area_square_ang	527.36
PM7_COSMO_Volue_cubic_ang	765.34
PM7_Electron_Affinity_ev	0.429
PM7_Ionization_Energy_ev	8.005
PM7_Energy_Gap_ev	7.576
PM7_Global_Hardness_ev	3.788
PM7_Global_Softness_ev	0.26399155227032733
PM7_Chemical_Potential_ev	-4.217
PM7_Electronigativity_ev	4.217
PM7_Back_Donation_Energy_ev	-0.947
PM7_Electrophilicity_ev	2.3472926346356915
OPENEYE_Name	(2~{S})-2-[[(2~{R})-2-[[2-[[2-[[(2~{S})-2-azaniumyl-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]-methyl-amino]-3-(1~{H}-indol-3-yl)propanoyl]amino]-4-methylsulfanyl-butanoate
SMILES	c1ccc2c(c1)c(c[nH]2)CC(C(=O)NC(C(=O)[O-])CCSC)N(C(=O)CNC(=O)CNC(=O)C(Cc3ccc(cc3)O)[NH3+])C
Canonical_SMILES	CSCC[C@@H](C(=O)O)NC(=O)[C@H](N(C(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(cc1)O)[NH3+])C)Cc1c[nH]c2c1cccc2
InChI	1/C30H38N6O7S/c1-36(27(39)17-33-26(38)16-34-28(40)22(31)13-18-7-9-20(37)10-8-18)25(29(41)35-24(30(42)43)11-12-44-2)14-19-15-32-23-6-4-3-5-21(19)23/h3-10,15,22,24-25,32,37H,11-14,16-17,31H2,1-2H3,(H,33,38)(H,34,40)(H,35,41)(H,42,43)/f/h31,33-35H
InChI_3D	1S/C30H38N6O7S/c1-36(27(39)17-33-26(38)16-34-28(40)22(31)13-18-7-9-20(37)10-8-18)25(29(41)35-24(30(42)43)11-12-44-2)14-19-15-32-23-6-4-3-5-21(19)23/h3-10,15,22,24-25,32,37H,11-14,16-17,31H2,1-2H3,(H,33,38)(H,34,40)(H,35,41)(H,42,43)/p+1/t22-,24-,25+/m0/s1
AuxInfo	1/1/N:20,21,1,2,3,6,4,5,7,8,26,27,22,23,9,24,25,11,12,14,10,28,13,30,29,15,16,17,18,19,32,31,33,34,35,36,42,37,38,39,40,41,43,44/E:(7,8)(9,10)(42,43)/F:m/E:m/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNNOOOOOOO-SHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;d3;s4d5;d9s10;d6s10;s7d8;;;;;;;;s11;s12;s15;s16;;s26;s17s22;s18s23;s19s26;s9s13;s28;s15s25;s17s24;s18s30;s16s20s29;d15;d16;d17;d18;d19;s14;s19;s21s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s31;s32;s32;s33;s34;s35;s42;s32;/rC:;0,1.0058,0;.868,-.4978,0;-1.957,-7.4628,0;-3.6071,-7.9989,0;.868,1.5138,0;-1.6464,-8.4189,0;-3.2965,-8.9549,0;3.2858,.5023,0;1.736,-.0012,0;-2.9358,-7.2577,0;2.6938,-.3125,0;1.736,1.0058,0;-2.3146,-9.1698,0;-.4925,-3.4505,0;1.6176,-1.8544,0;-2.6026,-5.0466,0;4.2628,-1.9057,0;6.9081,-1.9569,0;2.1527,-3.5018,0;7.1929,-6.0702,0;-3.2447,-6.3066,0;3.0028,-1.2636,0;-1.4436,-3.7595,0;.6665,-2.1634,0;6.266,-3.2169,0;6.5749,-4.168,0;-3.5537,-5.3556,0;3.3117,-2.2146,0;5.957,-2.2659,0;2.6938,1.3169,0;-3.8627,-4.4045,0;-.2846,-2.4724,0;-2.3947,-4.0685,0;5.0059,-2.5748,0;2.3607,-2.5236,0;.2506,-4.1197,0;1.8255,-.8763,0;-1.8595,-5.7158,0;4.4708,-.9275,0;7.116,-.9788,0;-2.0057,-10.1208,0;7.6512,-2.6261,0;6.8839,-5.1191,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;-1.623,-7.0908,0;-4.096,-7.8942,0;.868,2.0138,0;-1.1571,-8.5214,0;-3.6322,-9.3255,0;3.7858,.5023,0;1.6636,-3.3978,0;2.6418,-3.6057,0;2.0487,-3.9908,0;6.7173,-6.2246,0;7.6684,-5.9157,0;7.3474,-6.5457,0;-3.7203,-6.4611,0;-2.7692,-6.1522,0;2.5272,-1.4181,0;3.4783,-1.1091,0;-1.2891,-4.235,0;-1.5981,-3.284,0;.512,-1.6879,0;.821,-2.639,0;6.7415,-3.0625,0;5.7904,-3.3714,0;6.0994,-4.3225,0;7.0505,-4.0135,0;-4.0293,-5.5101,0;3.4662,-2.6902,0;5.8025,-1.7903,0;2.8483,1.7924,0;-4.3382,-4.559,0;-4.0172,-3.929,0;-.6561,-2.1378,0;-2.7662,-3.7339,0;4.9019,-3.0639,0;-1.5166,-10.2248,0;-3.3872,-4.25,0;
Duplicates	CHEMBL101650_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101650_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101650_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101650_p7.sdf