CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112189_s0_p0 (13345)

Formula C₂₇H₄₂N₄O₃S₂

MW 534.77

InChIKey RORDRPRBYLMVPE-UHBIVWOUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 36

Number_Rings 2

Number_Bonds 79

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 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 0.64

logP 4.7078

PSA 171.79

MR 154.525

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -107.82996

PM7_Total_Energy_ev -5867.90097

PM7_Electronic_Energy_ev -64434.14843

PM7_Dipole_Debye 4.40126

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.412

PM7_LUMO_Energy_ev -0.955

PM7_COSMO_Area_square_ang 483.75

PM7_COSMO_Volue_cubic_ang 694.24

PM7_Electron_Affinity_ev 0.955

PM7_Ionization_Energy_ev 8.412

PM7_Energy_Gap_ev 7.457

PM7_Global_Hardness_ev 3.7285

PM7_Global_Softness_ev 0.2682043717312592

PM7_Chemical_Potential_ev -4.6835

PM7_Electronigativity_ev 4.6835

PM7_Back_Donation_Energy_ev -0.932125

PM7_Electrophilicity_ev 2.941554546064101

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

SMILES c1ccc2c(c1)cccc2CN(CC(=O)NC(C(=O)O)CCSC)CC(C(C)CC)NCC(CS)N

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

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/h30,33H

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)/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:13,14,15,18,1,2,3,4,6,7,5,19,22,20,16,21,17,23,25,8,10,26,9,24,27,11,12,28,30,29,31,32,34,33,35,36/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s34;s35;/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;.8611,4.5078,0;-1.3686,3.6358,0;6.9193,6.024,0;4.6876,5.884,0;-4.3403,6.4939,0;2.5985,2.5124,0;1.7285,4.0101,0;6.0546,5.5216,0;-1.7383,5.0008,0;5.8275,3.655,0;3.4605,4.0147,0;-2.6056,5.4985,0;7.8275,3.6603,0;-.8709,4.5031,0;5.1899,5.0193,0;6.8275,3.6577,0;4.3252,4.517,0;6.8302,2.6577,0;-.0035,4.0055,0;4.8275,3.6523,0;2.5959,3.5124,0;.8585,5.5078,0;-2.3686,3.6331,0;-.8663,2.7711,0;8.8275,3.663,0;-3.473,5.9962,0;-.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;6.6681,6.4563,0;7.1704,5.5916,0;7.3516,6.2751,0;4.2553,5.6329,0;5.1199,6.1352,0;4.4364,6.3164,0;-4.5892,6.0602,0;-4.0915,6.9276,0;-4.774,6.7427,0;2.0985,2.5111,0;3.0985,2.5137,0;1.9773,4.4438,0;1.4797,3.5764,0;6.3058,5.0893,0;5.8034,5.954,0;-1.4894,5.4345,0;-1.9871,4.5671,0;5.8262,4.155,0;5.8289,3.155,0;3.2094,4.447,0;3.7117,3.5824,0;-2.8545,5.0648,0;-2.3568,5.9322,0;7.8289,3.1603,0;7.8262,4.1603,0;-.6221,4.9368,0;5.4411,4.587,0;6.8262,4.1577,0;4.0741,4.9494,0;6.3979,2.4065,0;7.2639,2.4088,0;-.0022,3.5055,0;4.5787,3.2187,0;-1.1151,2.3374,0;9.0787,3.2307,0;

Duplicates CHEMBL112189_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112189_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112189_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112189_s0_p0.sdf

Formula	C₂₇H₄₂N₄O₃S₂
MW	534.77
InChIKey	RORDRPRBYLMVPE-UHBIVWOUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	36
Number_Rings	2
Number_Bonds	79
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	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	0.64
logP	4.7078
PSA	171.79
MR	154.525
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-107.82996
PM7_Total_Energy_ev	-5867.90097
PM7_Electronic_Energy_ev	-64434.14843
PM7_Dipole_Debye	4.40126
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.412
PM7_LUMO_Energy_ev	-0.955
PM7_COSMO_Area_square_ang	483.75
PM7_COSMO_Volue_cubic_ang	694.24
PM7_Electron_Affinity_ev	0.955
PM7_Ionization_Energy_ev	8.412
PM7_Energy_Gap_ev	7.457
PM7_Global_Hardness_ev	3.7285
PM7_Global_Softness_ev	0.2682043717312592
PM7_Chemical_Potential_ev	-4.6835
PM7_Electronigativity_ev	4.6835
PM7_Back_Donation_Energy_ev	-0.932125
PM7_Electrophilicity_ev	2.941554546064101
OPENEYE_Name	(2~{S})-2-[[2-[[(2~{S},3~{R})-2-[[(2~{R})-2-amino-3-sulfanyl-propyl]amino]-3-methyl-pentyl]-(1-naphthylmethyl)amino]acetyl]amino]-4-methylsulfanyl-butanoic acid
SMILES	c1ccc2c(c1)cccc2CN(CC(=O)NC(C(=O)O)CCSC)CC(C(C)CC)NCC(CS)N
Canonical_SMILES	CSCC[C@@H](C(=O)O)NC(=O)CN(Cc1cccc2c1cccc2)C[C@H]([C@@H](CC)C)NC[C@H](CS)N
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/h30,33H
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)/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:13,14,15,18,1,2,3,4,6,7,5,19,22,20,16,21,17,23,25,8,10,26,9,24,27,11,12,28,30,29,31,32,34,33,35,36/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s34;s35;/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;.8611,4.5078,0;-1.3686,3.6358,0;6.9193,6.024,0;4.6876,5.884,0;-4.3403,6.4939,0;2.5985,2.5124,0;1.7285,4.0101,0;6.0546,5.5216,0;-1.7383,5.0008,0;5.8275,3.655,0;3.4605,4.0147,0;-2.6056,5.4985,0;7.8275,3.6603,0;-.8709,4.5031,0;5.1899,5.0193,0;6.8275,3.6577,0;4.3252,4.517,0;6.8302,2.6577,0;-.0035,4.0055,0;4.8275,3.6523,0;2.5959,3.5124,0;.8585,5.5078,0;-2.3686,3.6331,0;-.8663,2.7711,0;8.8275,3.663,0;-3.473,5.9962,0;-.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;6.6681,6.4563,0;7.1704,5.5916,0;7.3516,6.2751,0;4.2553,5.6329,0;5.1199,6.1352,0;4.4364,6.3164,0;-4.5892,6.0602,0;-4.0915,6.9276,0;-4.774,6.7427,0;2.0985,2.5111,0;3.0985,2.5137,0;1.9773,4.4438,0;1.4797,3.5764,0;6.3058,5.0893,0;5.8034,5.954,0;-1.4894,5.4345,0;-1.9871,4.5671,0;5.8262,4.155,0;5.8289,3.155,0;3.2094,4.447,0;3.7117,3.5824,0;-2.8545,5.0648,0;-2.3568,5.9322,0;7.8289,3.1603,0;7.8262,4.1603,0;-.6221,4.9368,0;5.4411,4.587,0;6.8262,4.1577,0;4.0741,4.9494,0;6.3979,2.4065,0;7.2639,2.4088,0;-.0022,3.5055,0;4.5787,3.2187,0;-1.1151,2.3374,0;9.0787,3.2307,0;
Duplicates	CHEMBL112189_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112189_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112189_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112189_s0_p0.sdf