CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101840_p7 (1978)

Formula C₂₉H₃₆N₆O₇S

MW 612.7

InChIKey BMRNXCFZSGIXHL-PCXTWENTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 43

Number_Rings 3

Number_Bonds 82

Rotat_Bonds 22

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 13

HB_Donor 8

HB_Acceptor 7

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP -0.31

logP 0.8725

PSA 242.66

MR 162.407

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -249.79409

PM7_Total_Energy_ev -7410.11418

PM7_Electronic_Energy_ev -78892.38648

PM7_Dipole_Debye 5.86638

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.3

PM7_LUMO_Energy_ev -0.302

PM7_COSMO_Area_square_ang 557.29

PM7_COSMO_Volue_cubic_ang 724.27

PM7_Electron_Affinity_ev 0.302

PM7_Ionization_Energy_ev 8.3

PM7_Energy_Gap_ev 7.998

PM7_Global_Hardness_ev 3.999

PM7_Global_Softness_ev 0.25006251562890724

PM7_Chemical_Potential_ev -4.301

PM7_Electronigativity_ev 4.301

PM7_Back_Donation_Energy_ev -0.99975

PM7_Electrophilicity_ev 2.3129033508377095

OPENEYE_Name (2~{S})-2-[[(2~{R})-2-[[2-[[2-[[(2~{S})-2-azaniumyl-3-(4-hydroxyphenyl)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)O)[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)O)[NH3+]

InChI 1/C29H36N6O7S/c1-43-11-10-23(29(41)42)35-28(40)24(13-18-14-31-22-5-3-2-4-20(18)22)34-26(38)16-32-25(37)15-33-27(39)21(30)12-17-6-8-19(36)9-7-17/h2-9,14,21,23-24,31,36H,10-13,15-16,30H2,1H3,(H,32,37)(H,33,39)(H,34,38)(H,35,40)(H,41,42)/f/h30,32-35H

InChI_3D 1S/C29H36N6O7S/c1-43-11-10-23(29(41)42)35-28(40)24(13-18-14-31-22-5-3-2-4-20(18)22)34-26(38)16-32-25(37)15-33-27(39)21(30)12-17-6-8-19(36)9-7-17/h2-9,14,21,23-24,31,36H,10-13,15-16,30H2,1H3,(H,32,37)(H,33,39)(H,34,38)(H,35,40)(H,41,42)/p+1/t21-,23-,24+/m0/s1

AuxInfo 1/1/N:20,1,2,3,6,4,5,7,8,25,26,21,22,9,23,24,11,12,14,10,27,13,29,28,15,16,17,18,19,31,30,32,33,34,35,41,36,37,38,39,40,42,43/E:(6,7)(8,9)(41,42)/F:m/E:m/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNNOOOOOOO-SHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;d3;s4d5;d9s10;d6s10;s7d8;;;;;;;s11;s12;s15;s16;;s25;s17s21;s18s22;s19s25;s9s13;s27;s15s24;s17s23;s16s28;s18s29;d15;d16;d17;d18;d19;s14;s19;s20s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s31;s31;s32;s33;s34;s35;s41;s31;/rC:;0,1.0058,0;.868,-.4978,0;10.1238,-1.717,0;11.7739,-1.181,0;.868,1.5138,0;10.4344,-2.6731,0;12.0845,-2.137,0;3.2858,.5023,0;1.736,-.0012,0;10.7951,-.9759,0;2.6938,-.3125,0;1.736,1.0058,0;11.4163,-2.8879,0;6.5809,.6685,0;4.4708,-.9275,0;9.2261,.6173,0;3.6207,-3.1657,0;2.3094,-5.1689,0;5.1385,-7.4041,0;10.4862,-.0248,0;3.0028,-1.2636,0;7.5319,.9775,0;5.4218,-.6186,0;4.2116,-4.5509,0;4.5206,-5.502,0;10.1772,.9263,0;3.3117,-2.2146,0;3.2605,-4.8599,0;2.6938,1.3169,0;9.8682,1.8774,0;6.3729,-.3096,0;8.483,1.2865,0;4.2628,-1.9057,0;2.9515,-3.9088,0;5.8378,1.3377,0;3.7277,-.2584,0;9.0182,-.3608,0;4.5988,-3.3737,0;1.5663,-4.4997,0;11.7253,-3.839,0;2.1015,-6.147,0;4.8295,-6.4531,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;9.6349,-1.6124,0;12.108,-.8089,0;.868,2.0138,0;10.0987,-3.0436,0;12.5739,-2.2395,0;3.7858,.5023,0;5.614,-7.2497,0;4.663,-7.5586,0;5.293,-7.8797,0;10.9617,.1297,0;10.0106,-.1793,0;2.5272,-1.4181,0;3.4783,-1.1091,0;7.6864,.502,0;7.3775,1.453,0;5.2674,-.143,0;5.5763,-1.0941,0;4.0571,-4.0754,0;4.6871,-4.3964,0;4.9961,-5.3475,0;4.045,-5.6565,0;10.6527,1.0808,0;2.8362,-2.3691,0;3.415,-5.3354,0;2.8483,1.7924,0;10.3438,2.0318,0;9.3927,1.7229,0;6.7445,-.6442,0;8.587,1.7756,0;4.6344,-2.2403,0;2.4625,-3.8048,0;11.3907,-4.2105,0;9.7137,2.3529,0;

Duplicates CHEMBL101840_p7;CHEMBL3250193_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101840_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101840_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101840_p7.sdf

Formula	C₂₉H₃₆N₆O₇S
MW	612.7
InChIKey	BMRNXCFZSGIXHL-PCXTWENTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	43
Number_Rings	3
Number_Bonds	82
Rotat_Bonds	22
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	13
HB_Donor	8
HB_Acceptor	7
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	-0.31
logP	0.8725
PSA	242.66
MR	162.407
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-249.79409
PM7_Total_Energy_ev	-7410.11418
PM7_Electronic_Energy_ev	-78892.38648
PM7_Dipole_Debye	5.86638
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.3
PM7_LUMO_Energy_ev	-0.302
PM7_COSMO_Area_square_ang	557.29
PM7_COSMO_Volue_cubic_ang	724.27
PM7_Electron_Affinity_ev	0.302
PM7_Ionization_Energy_ev	8.3
PM7_Energy_Gap_ev	7.998
PM7_Global_Hardness_ev	3.999
PM7_Global_Softness_ev	0.25006251562890724
PM7_Chemical_Potential_ev	-4.301
PM7_Electronigativity_ev	4.301
PM7_Back_Donation_Energy_ev	-0.99975
PM7_Electrophilicity_ev	2.3129033508377095
OPENEYE_Name	(2~{S})-2-[[(2~{R})-2-[[2-[[2-[[(2~{S})-2-azaniumyl-3-(4-hydroxyphenyl)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)O)[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)O)[NH3+]
InChI	1/C29H36N6O7S/c1-43-11-10-23(29(41)42)35-28(40)24(13-18-14-31-22-5-3-2-4-20(18)22)34-26(38)16-32-25(37)15-33-27(39)21(30)12-17-6-8-19(36)9-7-17/h2-9,14,21,23-24,31,36H,10-13,15-16,30H2,1H3,(H,32,37)(H,33,39)(H,34,38)(H,35,40)(H,41,42)/f/h30,32-35H
InChI_3D	1S/C29H36N6O7S/c1-43-11-10-23(29(41)42)35-28(40)24(13-18-14-31-22-5-3-2-4-20(18)22)34-26(38)16-32-25(37)15-33-27(39)21(30)12-17-6-8-19(36)9-7-17/h2-9,14,21,23-24,31,36H,10-13,15-16,30H2,1H3,(H,32,37)(H,33,39)(H,34,38)(H,35,40)(H,41,42)/p+1/t21-,23-,24+/m0/s1
AuxInfo	1/1/N:20,1,2,3,6,4,5,7,8,25,26,21,22,9,23,24,11,12,14,10,27,13,29,28,15,16,17,18,19,31,30,32,33,34,35,41,36,37,38,39,40,42,43/E:(6,7)(8,9)(41,42)/F:m/E:m/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNNOOOOOOO-SHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;d3;s4d5;d9s10;d6s10;s7d8;;;;;;;s11;s12;s15;s16;;s25;s17s21;s18s22;s19s25;s9s13;s27;s15s24;s17s23;s16s28;s18s29;d15;d16;d17;d18;d19;s14;s19;s20s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s31;s31;s32;s33;s34;s35;s41;s31;/rC:;0,1.0058,0;.868,-.4978,0;10.1238,-1.717,0;11.7739,-1.181,0;.868,1.5138,0;10.4344,-2.6731,0;12.0845,-2.137,0;3.2858,.5023,0;1.736,-.0012,0;10.7951,-.9759,0;2.6938,-.3125,0;1.736,1.0058,0;11.4163,-2.8879,0;6.5809,.6685,0;4.4708,-.9275,0;9.2261,.6173,0;3.6207,-3.1657,0;2.3094,-5.1689,0;5.1385,-7.4041,0;10.4862,-.0248,0;3.0028,-1.2636,0;7.5319,.9775,0;5.4218,-.6186,0;4.2116,-4.5509,0;4.5206,-5.502,0;10.1772,.9263,0;3.3117,-2.2146,0;3.2605,-4.8599,0;2.6938,1.3169,0;9.8682,1.8774,0;6.3729,-.3096,0;8.483,1.2865,0;4.2628,-1.9057,0;2.9515,-3.9088,0;5.8378,1.3377,0;3.7277,-.2584,0;9.0182,-.3608,0;4.5988,-3.3737,0;1.5663,-4.4997,0;11.7253,-3.839,0;2.1015,-6.147,0;4.8295,-6.4531,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;9.6349,-1.6124,0;12.108,-.8089,0;.868,2.0138,0;10.0987,-3.0436,0;12.5739,-2.2395,0;3.7858,.5023,0;5.614,-7.2497,0;4.663,-7.5586,0;5.293,-7.8797,0;10.9617,.1297,0;10.0106,-.1793,0;2.5272,-1.4181,0;3.4783,-1.1091,0;7.6864,.502,0;7.3775,1.453,0;5.2674,-.143,0;5.5763,-1.0941,0;4.0571,-4.0754,0;4.6871,-4.3964,0;4.9961,-5.3475,0;4.045,-5.6565,0;10.6527,1.0808,0;2.8362,-2.3691,0;3.415,-5.3354,0;2.8483,1.7924,0;10.3438,2.0318,0;9.3927,1.7229,0;6.7445,-.6442,0;8.587,1.7756,0;4.6344,-2.2403,0;2.4625,-3.8048,0;11.3907,-4.2105,0;9.7137,2.3529,0;
Duplicates	CHEMBL101840_p7;CHEMBL3250193_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101840_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101840_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101840_p7.sdf