CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112189_s0_p7 (13346)

Formula C₂₇H₄₂N₄O₃S₂

MW 534.77

InChIKey RORDRPRBYLMVPE-CYSPOYASNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 36

Number_Rings 2

Number_Bonds 80

Rotat_Bonds 20

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 7

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 1.35

logP 3.2907

PSA 176.37

MR 155.782

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.01264

PM7_Total_Energy_ev -5865.74837

PM7_Electronic_Energy_ev -64113.11653

PM7_Dipole_Debye 27.7997

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.433

PM7_LUMO_Energy_ev -1.868

PM7_COSMO_Area_square_ang 491.47

PM7_COSMO_Volue_cubic_ang 698.04

PM7_Electron_Affinity_ev 1.868

PM7_Ionization_Energy_ev 7.433

PM7_Energy_Gap_ev 5.565

PM7_Global_Hardness_ev 2.7825

PM7_Global_Softness_ev 0.35938903863432164

PM7_Chemical_Potential_ev -4.6505

PM7_Electronigativity_ev 4.6505

PM7_Back_Donation_Energy_ev -0.695625

PM7_Electrophilicity_ev 3.8862803683737646

OPENEYE_Name (2~{S})-2-[[2-[[(2~{S},3~{R})-2-[[(2~{R})-2-amino-3-sulfanyl-propyl]ammonio]-3-methyl-pentyl]-(1-naphthylmethyl)amino]acetyl]amino]-4-methylsulfanyl-butanoate

SMILES c1ccc2c(c1)cccc2CN(CC(=O)NC(C(=O)[O-])CCSC)CC(C(C)CC)[NH2+]CC(CS)N

Canonical_SMILES CSCC[C@@H](C(=O)O)NC(=O)CN(C[C@H]([C@@H](CC)C)[NH2+]C[C@H](CS)N)Cc1cccc2c1cccc2

InChI 1/C27H42N4O3S2/c1-4-19(2)25(29-14-22(28)18-35)16-31(17-26(32)30-24(27(33)34)12-13-36-3)15-21-10-7-9-20-8-5-6-11-23(20)21/h5-11,19,22,24-25,29,35H,4,12-18,28H2,1-3H3,(H,30,32)(H,33,34)/f/h29-30H

InChI_3D 1S/C27H42N4O3S2/c1-4-19(2)25(29-14-22(28)18-35)16-31(17-26(32)30-24(27(33)34)12-13-36-3)15-21-10-7-9-20-8-5-6-11-23(20)21/h5-11,19,22,24-25,29,35H,4,12-18,28H2,1-3H3,(H,30,32)(H,33,34)/p+1/t19-,22-,24+,25-/m1/s1

AuxInfo 1/1/N:13,14,15,18,1,2,3,4,6,7,5,19,22,20,16,21,17,23,25,8,10,26,9,24,27,11,12,28,30,29,31,32,33,34,35,36/E:(33,34)/F:m/E:m/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOO-SSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4s6;d5s8;d7s9;;;;;;s10;s11;s13;;;;s19;;s12s19;s14s18;s20s23;s21s25;s26;s11s24;s20s27;s16s17s21;d11;d12;s12;s23;s15s22;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s28;s28;s29;s30;s35;s30;/rC:;0,1.0057,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;2.6012,1.5124,0;4.3252,4.517,0;4.6849,6.884,0;-1.7409,6.0008,0;-.5039,4.1381,0;8.646,8.0286,0;2.5985,2.5124,0;3.4605,4.0147,0;-.8736,5.5031,0;6.0519,6.5216,0;1.8565,6.2425,0;1.7285,4.0101,0;6.9166,7.0239,0;2.8519,7.9772,0;5.1872,6.0193,0;-.0062,5.0054,0;2.3542,7.1098,0;.8611,4.5078,0;1.4868,7.6075,0;4.3226,5.517,0;1.3588,5.3751,0;2.5959,3.5124,0;5.1926,4.0193,0;5.1826,7.7514,0;3.6849,6.8813,0;3.3496,8.8446,0;7.7813,7.5263,0;-.4327,-.2506,0;-.4337,1.2544,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9064,1.258,0;-1.4921,6.4345,0;-1.9898,5.5671,0;-2.1746,6.2497,0;-.0702,3.8892,0;-.9376,4.3869,0;-.7527,3.7044,0;8.3948,8.4609,0;8.8971,7.5962,0;9.0783,8.2797,0;3.0985,2.5137,0;2.0985,2.5111,0;3.2094,4.447,0;3.7117,3.5824,0;-1.1224,5.0695,0;-.6247,5.9368,0;6.3031,6.0893,0;5.8008,6.954,0;2.2902,5.9936,0;1.4228,6.4913,0;1.4797,3.5764,0;1.9773,4.4438,0;6.6655,7.4563,0;7.1678,6.5916,0;2.4182,8.226,0;3.2856,7.7284,0;5.4384,5.587,0;.2426,5.4391,0;2.7879,6.861,0;.6123,4.0741,0;1.0545,7.3564,0;1.4855,8.1075,0;3.8889,5.7659,0;1.7925,5.1263,0;3.0984,9.2769,0;.9251,5.624,0;

Duplicates CHEMBL112189_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112189_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112189_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112189_s0_p7.sdf

Formula	C₂₇H₄₂N₄O₃S₂
MW	534.77
InChIKey	RORDRPRBYLMVPE-CYSPOYASNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	36
Number_Rings	2
Number_Bonds	80
Rotat_Bonds	20
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	7
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	1.35
logP	3.2907
PSA	176.37
MR	155.782
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.01264
PM7_Total_Energy_ev	-5865.74837
PM7_Electronic_Energy_ev	-64113.11653
PM7_Dipole_Debye	27.7997
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.433
PM7_LUMO_Energy_ev	-1.868
PM7_COSMO_Area_square_ang	491.47
PM7_COSMO_Volue_cubic_ang	698.04
PM7_Electron_Affinity_ev	1.868
PM7_Ionization_Energy_ev	7.433
PM7_Energy_Gap_ev	5.565
PM7_Global_Hardness_ev	2.7825
PM7_Global_Softness_ev	0.35938903863432164
PM7_Chemical_Potential_ev	-4.6505
PM7_Electronigativity_ev	4.6505
PM7_Back_Donation_Energy_ev	-0.695625
PM7_Electrophilicity_ev	3.8862803683737646
OPENEYE_Name	(2~{S})-2-[[2-[[(2~{S},3~{R})-2-[[(2~{R})-2-amino-3-sulfanyl-propyl]ammonio]-3-methyl-pentyl]-(1-naphthylmethyl)amino]acetyl]amino]-4-methylsulfanyl-butanoate
SMILES	c1ccc2c(c1)cccc2CN(CC(=O)NC(C(=O)[O-])CCSC)CC(C(C)CC)[NH2+]CC(CS)N
Canonical_SMILES	CSCC[C@@H](C(=O)O)NC(=O)CN(C[C@H]([C@@H](CC)C)[NH2+]C[C@H](CS)N)Cc1cccc2c1cccc2
InChI	1/C27H42N4O3S2/c1-4-19(2)25(29-14-22(28)18-35)16-31(17-26(32)30-24(27(33)34)12-13-36-3)15-21-10-7-9-20-8-5-6-11-23(20)21/h5-11,19,22,24-25,29,35H,4,12-18,28H2,1-3H3,(H,30,32)(H,33,34)/f/h29-30H
InChI_3D	1S/C27H42N4O3S2/c1-4-19(2)25(29-14-22(28)18-35)16-31(17-26(32)30-24(27(33)34)12-13-36-3)15-21-10-7-9-20-8-5-6-11-23(20)21/h5-11,19,22,24-25,29,35H,4,12-18,28H2,1-3H3,(H,30,32)(H,33,34)/p+1/t19-,22-,24+,25-/m1/s1
AuxInfo	1/1/N:13,14,15,18,1,2,3,4,6,7,5,19,22,20,16,21,17,23,25,8,10,26,9,24,27,11,12,28,30,29,31,32,33,34,35,36/E:(33,34)/F:m/E:m/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOO-SSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4s6;d5s8;d7s9;;;;;;s10;s11;s13;;;;s19;;s12s19;s14s18;s20s23;s21s25;s26;s11s24;s20s27;s16s17s21;d11;d12;s12;s23;s15s22;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s28;s28;s29;s30;s35;s30;/rC:;0,1.0057,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;2.6012,1.5124,0;4.3252,4.517,0;4.6849,6.884,0;-1.7409,6.0008,0;-.5039,4.1381,0;8.646,8.0286,0;2.5985,2.5124,0;3.4605,4.0147,0;-.8736,5.5031,0;6.0519,6.5216,0;1.8565,6.2425,0;1.7285,4.0101,0;6.9166,7.0239,0;2.8519,7.9772,0;5.1872,6.0193,0;-.0062,5.0054,0;2.3542,7.1098,0;.8611,4.5078,0;1.4868,7.6075,0;4.3226,5.517,0;1.3588,5.3751,0;2.5959,3.5124,0;5.1926,4.0193,0;5.1826,7.7514,0;3.6849,6.8813,0;3.3496,8.8446,0;7.7813,7.5263,0;-.4327,-.2506,0;-.4337,1.2544,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9064,1.258,0;-1.4921,6.4345,0;-1.9898,5.5671,0;-2.1746,6.2497,0;-.0702,3.8892,0;-.9376,4.3869,0;-.7527,3.7044,0;8.3948,8.4609,0;8.8971,7.5962,0;9.0783,8.2797,0;3.0985,2.5137,0;2.0985,2.5111,0;3.2094,4.447,0;3.7117,3.5824,0;-1.1224,5.0695,0;-.6247,5.9368,0;6.3031,6.0893,0;5.8008,6.954,0;2.2902,5.9936,0;1.4228,6.4913,0;1.4797,3.5764,0;1.9773,4.4438,0;6.6655,7.4563,0;7.1678,6.5916,0;2.4182,8.226,0;3.2856,7.7284,0;5.4384,5.587,0;.2426,5.4391,0;2.7879,6.861,0;.6123,4.0741,0;1.0545,7.3564,0;1.4855,8.1075,0;3.8889,5.7659,0;1.7925,5.1263,0;3.0984,9.2769,0;.9251,5.624,0;
Duplicates	CHEMBL112189_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112189_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112189_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112189_s0_p7.sdf