CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101840_p0 (1977)

Formula C₂₉H₃₆N₆O₇S

MW 612.7

InChIKey BMRNXCFZSGIXHL-USCZXINONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 43

Number_Rings 3

Number_Bonds 81

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 8

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP -1.02

logP 2.2896

PSA 241.04

MR 161.15

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -251.23366

PM7_Total_Energy_ev -7410.51635

PM7_Electronic_Energy_ev -79086.00994

PM7_Dipole_Debye 6.70295

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.475

PM7_LUMO_Energy_ev -0.155

PM7_COSMO_Area_square_ang 544.46

PM7_COSMO_Volue_cubic_ang 747.92

PM7_Electron_Affinity_ev 0.155

PM7_Ionization_Energy_ev 8.475

PM7_Energy_Gap_ev 8.32

PM7_Global_Hardness_ev 4.16

PM7_Global_Softness_ev 0.2403846153846154

PM7_Chemical_Potential_ev -4.315

PM7_Electronigativity_ev 4.315

PM7_Back_Donation_Energy_ev -1.04

PM7_Electrophilicity_ev 2.237887620192308

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

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)N

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)N

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/h32-35,41H

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)/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:20,1,2,3,6,4,5,7,8,25,26,21,22,9,23,24,11,12,14,10,27,13,29,28,15,16,17,18,19,31,30,32,33,34,35,41,36,37,38,39,42,40,43/E:(6,7)(8,9)/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s42;/rC:;0,1.0058,0;.868,-.4978,0;11.7493,4.1703,0;12.2854,2.5202,0;.868,1.5138,0;12.7053,4.4809,0;13.2414,2.8308,0;3.2858,.5023,0;1.736,-.0012,0;11.5442,3.1915,0;2.6938,-.3125,0;1.736,1.0058,0;13.4562,3.8127,0;6.5809,.6685,0;4.4708,-.9275,0;8.691,2.2646,0;3.6207,-3.1657,0;2.3094,-5.1689,0;5.1385,-7.4041,0;10.5931,2.8826,0;3.0028,-1.2636,0;7.5319,.9775,0;5.4218,-.6186,0;4.2116,-4.5509,0;4.5206,-5.502,0;9.642,2.5736,0;3.3117,-2.2146,0;3.2605,-4.8599,0;2.6938,1.3169,0;9.3331,3.5247,0;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;7.9479,2.9338,0;4.5988,-3.3737,0;1.5663,-4.4997,0;14.4073,4.1217,0;2.1015,-6.147,0;4.8295,-6.4531,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;11.3773,4.5043,0;12.1807,2.0313,0;.868,2.0138,0;12.8079,4.9703,0;13.612,2.4951,0;3.7858,.5023,0;5.614,-7.2497,0;4.663,-7.5586,0;5.293,-7.8797,0;10.7476,2.407,0;10.4386,3.3581,0;2.5272,-1.4181,0;3.4783,-1.1091,0;7.3775,1.453,0;7.6864,.502,0;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;9.7965,2.0981,0;2.8362,-2.3691,0;3.415,-5.3354,0;2.8483,1.7924,0;8.844,3.6286,0;9.6677,3.8962,0;6.7445,-.6442,0;8.8546,.9519,0;4.6344,-2.2403,0;2.4625,-3.8048,0;14.5113,4.6107,0;1.6259,-6.3015,0;

Duplicates CHEMBL101840_p0;CHEMBL3250193_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101840_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101840_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101840_p0.sdf

Formula	C₂₉H₃₆N₆O₇S
MW	612.7
InChIKey	BMRNXCFZSGIXHL-USCZXINONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	43
Number_Rings	3
Number_Bonds	81
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	8
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	-1.02
logP	2.2896
PSA	241.04
MR	161.15
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-251.23366
PM7_Total_Energy_ev	-7410.51635
PM7_Electronic_Energy_ev	-79086.00994
PM7_Dipole_Debye	6.70295
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.475
PM7_LUMO_Energy_ev	-0.155
PM7_COSMO_Area_square_ang	544.46
PM7_COSMO_Volue_cubic_ang	747.92
PM7_Electron_Affinity_ev	0.155
PM7_Ionization_Energy_ev	8.475
PM7_Energy_Gap_ev	8.32
PM7_Global_Hardness_ev	4.16
PM7_Global_Softness_ev	0.2403846153846154
PM7_Chemical_Potential_ev	-4.315
PM7_Electronigativity_ev	4.315
PM7_Back_Donation_Energy_ev	-1.04
PM7_Electrophilicity_ev	2.237887620192308
OPENEYE_Name	(2~{S})-2-[[(2~{R})-2-[[2-[[2-[[(2~{S})-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(1~{H}-indol-3-yl)propanoyl]amino]-4-methylsulfanyl-butanoic acid
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)N
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)N
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/h32-35,41H
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)/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:20,1,2,3,6,4,5,7,8,25,26,21,22,9,23,24,11,12,14,10,27,13,29,28,15,16,17,18,19,31,30,32,33,34,35,41,36,37,38,39,42,40,43/E:(6,7)(8,9)/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s42;/rC:;0,1.0058,0;.868,-.4978,0;11.7493,4.1703,0;12.2854,2.5202,0;.868,1.5138,0;12.7053,4.4809,0;13.2414,2.8308,0;3.2858,.5023,0;1.736,-.0012,0;11.5442,3.1915,0;2.6938,-.3125,0;1.736,1.0058,0;13.4562,3.8127,0;6.5809,.6685,0;4.4708,-.9275,0;8.691,2.2646,0;3.6207,-3.1657,0;2.3094,-5.1689,0;5.1385,-7.4041,0;10.5931,2.8826,0;3.0028,-1.2636,0;7.5319,.9775,0;5.4218,-.6186,0;4.2116,-4.5509,0;4.5206,-5.502,0;9.642,2.5736,0;3.3117,-2.2146,0;3.2605,-4.8599,0;2.6938,1.3169,0;9.3331,3.5247,0;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;7.9479,2.9338,0;4.5988,-3.3737,0;1.5663,-4.4997,0;14.4073,4.1217,0;2.1015,-6.147,0;4.8295,-6.4531,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;11.3773,4.5043,0;12.1807,2.0313,0;.868,2.0138,0;12.8079,4.9703,0;13.612,2.4951,0;3.7858,.5023,0;5.614,-7.2497,0;4.663,-7.5586,0;5.293,-7.8797,0;10.7476,2.407,0;10.4386,3.3581,0;2.5272,-1.4181,0;3.4783,-1.1091,0;7.3775,1.453,0;7.6864,.502,0;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;9.7965,2.0981,0;2.8362,-2.3691,0;3.415,-5.3354,0;2.8483,1.7924,0;8.844,3.6286,0;9.6677,3.8962,0;6.7445,-.6442,0;8.8546,.9519,0;4.6344,-2.2403,0;2.4625,-3.8048,0;14.5113,4.6107,0;1.6259,-6.3015,0;
Duplicates	CHEMBL101840_p0;CHEMBL3250193_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101840_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101840_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101840_p0.sdf