CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100673_p7 (716)

Formula C₃₀H₃₈N₆O₇S

MW 626.73

InChIKey UDSIEBLNMJYRDX-SVIPBOCMNA-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 6

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 0.43

logP 1.1755

PSA 231.66

MR 166.876

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -239.53015

PM7_Total_Energy_ev -7559.42703

PM7_Electronic_Energy_ev -85938.5155

PM7_Dipole_Debye 12.03497

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.249

PM7_LUMO_Energy_ev -0.472

PM7_COSMO_Area_square_ang 522.23

PM7_COSMO_Volue_cubic_ang 749.79

PM7_Electron_Affinity_ev 0.472

PM7_Ionization_Energy_ev 8.249

PM7_Energy_Gap_ev 7.777

PM7_Global_Hardness_ev 3.8885

PM7_Global_Softness_ev 0.25716857400025717

PM7_Chemical_Potential_ev -4.3605

PM7_Electronigativity_ev 4.3605

PM7_Back_Donation_Energy_ev -0.972125

PM7_Electrophilicity_ev 2.4448965217950365

OPENEYE_Name (2~{S})-2-[[(2~{R})-2-[[2-[[2-[[(2~{S})-2-azaniumyl-3-(4-methoxyphenyl)propanoyl]amino]acetyl]amino]acetyl]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)NC(=O)CNC(=O)CNC(=O)C(Cc3ccc(cc3)OC)[NH3+]

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

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

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

AuxInfo 1/1/N:20,21,1,2,3,6,4,5,7,8,26,27,22,23,9,24,25,11,12,14,10,28,13,30,29,15,16,17,18,19,32,31,33,34,35,36,37,38,39,40,41,42,43,44/E:(7,8)(9,10)(41,42)/F:m/E:m/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNNOOOOOO-OSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;d3;s4d5;d9s10;d6s10;s7d8;;;;;;;;s11;s12;s15;s16;;s26;s17s22;s18s23;s19s26;s9s13;s28;s15s25;s17s24;s16s29;s18s30;d15;d16;d17;d18;d19;s19;s14s20;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;s36;s32;/rC:;0,1.0058,0;.868,-.4978,0;-4.0355,-1.0649,0;-5.6856,-1.601,0;.868,1.5138,0;-4.346,-.1089,0;-5.9962,-.645,0;3.2858,.5023,0;1.736,-.0012,0;-4.7068,-1.8061,0;2.6938,-.3125,0;1.736,1.0058,0;-5.328,.1059,0;-.4925,-3.4505,0;2.1527,-3.5018,0;-3.1378,-3.3993,0;4.2628,-1.9057,0;6.9081,-1.9569,0;-4.9678,1.8001,0;7.1929,-6.0702,0;-4.3978,-2.7572,0;3.0028,-1.2636,0;-1.4436,-3.7595,0;1.2016,-3.8107,0;6.266,-3.2169,0;6.5749,-4.168,0;-4.0889,-3.7083,0;3.3117,-2.2146,0;5.957,-2.2659,0;2.6938,1.3169,0;-3.7799,-4.6593,0;.2506,-4.1197,0;-2.3947,-4.0685,0;2.3607,-2.5236,0;5.0059,-2.5748,0;-.2846,-2.4724,0;2.8958,-4.1709,0;-2.9298,-2.4212,0;4.4708,-.9275,0;7.116,-.9788,0;7.6512,-2.6261,0;-5.6369,1.057,0;6.8839,-5.1191,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;-3.5466,-1.1696,0;-6.0196,-1.973,0;.868,2.0138,0;-4.0104,.2616,0;-6.4855,-.5424,0;3.7858,.5023,0;-4.5962,1.4655,0;-5.3393,2.1347,0;-4.6332,2.1716,0;6.7173,-6.2246,0;7.6684,-5.9157,0;7.3474,-6.5457,0;-4.8734,-2.9117,0;-3.9223,-2.6027,0;2.5272,-1.4181,0;3.4783,-1.1091,0;-1.5981,-3.284,0;-1.2891,-4.235,0;1.3561,-4.2863,0;1.0472,-3.3352,0;6.7415,-3.0625,0;5.7904,-3.3714,0;6.0994,-4.3225,0;7.0505,-4.0135,0;-4.5644,-3.8628,0;3.4662,-2.6902,0;5.8025,-1.7903,0;2.8483,1.7924,0;-4.2554,-4.8138,0;-3.6254,-5.1349,0;.1466,-4.6088,0;-2.4987,-4.5575,0;1.9891,-2.189,0;4.9019,-3.0639,0;-3.3044,-4.5049,0;

Duplicates CHEMBL100673_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100673_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100673_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100673_p7.sdf

Formula	C₃₀H₃₈N₆O₇S
MW	626.73
InChIKey	UDSIEBLNMJYRDX-SVIPBOCMNA-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	6
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	0.43
logP	1.1755
PSA	231.66
MR	166.876
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-239.53015
PM7_Total_Energy_ev	-7559.42703
PM7_Electronic_Energy_ev	-85938.5155
PM7_Dipole_Debye	12.03497
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.249
PM7_LUMO_Energy_ev	-0.472
PM7_COSMO_Area_square_ang	522.23
PM7_COSMO_Volue_cubic_ang	749.79
PM7_Electron_Affinity_ev	0.472
PM7_Ionization_Energy_ev	8.249
PM7_Energy_Gap_ev	7.777
PM7_Global_Hardness_ev	3.8885
PM7_Global_Softness_ev	0.25716857400025717
PM7_Chemical_Potential_ev	-4.3605
PM7_Electronigativity_ev	4.3605
PM7_Back_Donation_Energy_ev	-0.972125
PM7_Electrophilicity_ev	2.4448965217950365
OPENEYE_Name	(2~{S})-2-[[(2~{R})-2-[[2-[[2-[[(2~{S})-2-azaniumyl-3-(4-methoxyphenyl)propanoyl]amino]acetyl]amino]acetyl]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)NC(=O)CNC(=O)CNC(=O)C(Cc3ccc(cc3)OC)[NH3+]
Canonical_SMILES	CSCC[C@@H](C(=O)O)NC(=O)[C@@H](Cc1c[nH]c2c1cccc2)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(cc1)OC)[NH3+]
InChI	1/C30H38N6O7S/c1-43-20-9-7-18(8-10-20)13-22(31)28(39)34-16-26(37)33-17-27(38)35-25(29(40)36-24(30(41)42)11-12-44-2)14-19-15-32-23-6-4-3-5-21(19)23/h3-10,15,22,24-25,32H,11-14,16-17,31H2,1-2H3,(H,33,37)(H,34,39)(H,35,38)(H,36,40)(H,41,42)/f/h31,33-36H
InChI_3D	1S/C30H38N6O7S/c1-43-20-9-7-18(8-10-20)13-22(31)28(39)34-16-26(37)33-17-27(38)35-25(29(40)36-24(30(41)42)11-12-44-2)14-19-15-32-23-6-4-3-5-21(19)23/h3-10,15,22,24-25,32H,11-14,16-17,31H2,1-2H3,(H,33,37)(H,34,39)(H,35,38)(H,36,40)(H,41,42)/p+1/t22-,24-,25+/m0/s1
AuxInfo	1/1/N:20,21,1,2,3,6,4,5,7,8,26,27,22,23,9,24,25,11,12,14,10,28,13,30,29,15,16,17,18,19,32,31,33,34,35,36,37,38,39,40,41,42,43,44/E:(7,8)(9,10)(41,42)/F:m/E:m/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNNOOOOOO-OSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;d3;s4d5;d9s10;d6s10;s7d8;;;;;;;;s11;s12;s15;s16;;s26;s17s22;s18s23;s19s26;s9s13;s28;s15s25;s17s24;s16s29;s18s30;d15;d16;d17;d18;d19;s19;s14s20;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;s36;s32;/rC:;0,1.0058,0;.868,-.4978,0;-4.0355,-1.0649,0;-5.6856,-1.601,0;.868,1.5138,0;-4.346,-.1089,0;-5.9962,-.645,0;3.2858,.5023,0;1.736,-.0012,0;-4.7068,-1.8061,0;2.6938,-.3125,0;1.736,1.0058,0;-5.328,.1059,0;-.4925,-3.4505,0;2.1527,-3.5018,0;-3.1378,-3.3993,0;4.2628,-1.9057,0;6.9081,-1.9569,0;-4.9678,1.8001,0;7.1929,-6.0702,0;-4.3978,-2.7572,0;3.0028,-1.2636,0;-1.4436,-3.7595,0;1.2016,-3.8107,0;6.266,-3.2169,0;6.5749,-4.168,0;-4.0889,-3.7083,0;3.3117,-2.2146,0;5.957,-2.2659,0;2.6938,1.3169,0;-3.7799,-4.6593,0;.2506,-4.1197,0;-2.3947,-4.0685,0;2.3607,-2.5236,0;5.0059,-2.5748,0;-.2846,-2.4724,0;2.8958,-4.1709,0;-2.9298,-2.4212,0;4.4708,-.9275,0;7.116,-.9788,0;7.6512,-2.6261,0;-5.6369,1.057,0;6.8839,-5.1191,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;-3.5466,-1.1696,0;-6.0196,-1.973,0;.868,2.0138,0;-4.0104,.2616,0;-6.4855,-.5424,0;3.7858,.5023,0;-4.5962,1.4655,0;-5.3393,2.1347,0;-4.6332,2.1716,0;6.7173,-6.2246,0;7.6684,-5.9157,0;7.3474,-6.5457,0;-4.8734,-2.9117,0;-3.9223,-2.6027,0;2.5272,-1.4181,0;3.4783,-1.1091,0;-1.5981,-3.284,0;-1.2891,-4.235,0;1.3561,-4.2863,0;1.0472,-3.3352,0;6.7415,-3.0625,0;5.7904,-3.3714,0;6.0994,-4.3225,0;7.0505,-4.0135,0;-4.5644,-3.8628,0;3.4662,-2.6902,0;5.8025,-1.7903,0;2.8483,1.7924,0;-4.2554,-4.8138,0;-3.6254,-5.1349,0;.1466,-4.6088,0;-2.4987,-4.5575,0;1.9891,-2.189,0;4.9019,-3.0639,0;-3.3044,-4.5049,0;
Duplicates	CHEMBL100673_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100673_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100673_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100673_p7.sdf