CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105282_p0_t0 (5482)

Formula C₂₃H₃₆N₁₀O₄

MW 516.6

InChIKey RASUBDLWSCTFIW-XMCNLFEJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 37

Number_Rings 3

Number_Bonds 75

Rotat_Bonds 17

Unbranched_Chain 5

Chiral_Centers 4

ONatoms 14

HB_Donor 7

HB_Acceptor 6

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP -2.91

logP 0.6408

PSA 231

MR 136.321

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -126.78732

PM7_Total_Energy_ev -6355.2181

PM7_Electronic_Energy_ev -65934.38219

PM7_Dipole_Debye 12.07807

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.091

PM7_LUMO_Energy_ev 0.091

PM7_COSMO_Area_square_ang 476.14

PM7_COSMO_Volue_cubic_ang 630.91

PM7_Electron_Affinity_ev -0.091

PM7_Ionization_Energy_ev 9.091

PM7_Energy_Gap_ev 9.182

PM7_Global_Hardness_ev 4.591

PM7_Global_Softness_ev 0.21781746896101067

PM7_Chemical_Potential_ev -4.5

PM7_Electronigativity_ev 4.5

PM7_Back_Donation_Energy_ev -1.14775

PM7_Electrophilicity_ev 2.205401873230233

OPENEYE_Name (2~{S})-~{N}-[(1~{S})-2-[[(1~{S})-5-amino-1-carbamoyl-pentyl]amino]-1-(1~{H}-imidazol-4-ylmethyl)-2-oxo-ethyl]-1-[(2~{S})-2-amino-3-(1~{H}-imidazol-4-yl)propanoyl]pyrrolidine-2-carboxamide

SMILES c1c(nc[nH]1)CC(C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)N)CCCCN)Cc3c[nH]cn3)N

Canonical_SMILES NCCCC[C@@H](C(=O)N)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)N

InChI 1/C23H36N10O4/c24-6-2-1-4-17(20(26)34)31-21(35)18(9-15-11-28-13-30-15)32-22(36)19-5-3-7-33(19)23(37)16(25)8-14-10-27-12-29-14/h10-13,16-19H,1-9,24-25H2,(H2,26,34)(H,27,29)(H,28,30)(H,31,35)(H,32,36)/f/h27-28,31-32H,26H2

InChI_3D 1S/C23H36N10O4/c24-6-2-1-4-17(20(26)34)31-21(35)18(9-15-11-28-13-30-15)32-22(36)19-5-3-7-33(19)23(37)16(25)8-14-10-27-12-29-14/h10-13,16-19H,1-9,24-25H2,(H2,26,34)(H,27,29)(H,28,30)(H,31,35)(H,32,36)/t16-,17-,18-,19-/m0/s1

AuxInfo 1/1/N:17,18,11,19,12,20,13,15,16,1,2,3,4,5,6,21,22,23,14,9,10,7,8,30,31,29,26,27,24,25,33,32,28,36,37,34,35/F:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;;;;;;s11;s11;s7s12;s5;s6;;s17;s17;s18;s8s15;s9s19;s10s16;d3s5;d4s6;s1s3;s2s4;s8s13s14;s9;s20;s21;s7s23;s10s22;d7;d8;d9;d10;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s26;s27;s29;s29;s30;s30;s31;s31;s32;s33;/rC:;-1.3756,-7.8653,0;1.6196,0,0;-1.2116,-9.4766,0;.3065,-.9519,0;-2.2916,-8.2666,0;-4.011,-5.5266,0;-1.4601,-3.3766,0;-6.8873,-7.7455,0;-4.523,-8.1224,0;-3.9344,-2.6072,0;-4.0419,-3.6029,0;-2.9552,-2.4047,0;-3.1291,-4.0151,0;-.2824,-1.7601,0;-3.1553,-7.7626,0;-7.011,-5.5129,0;-7.507,-4.6445,0;-6.515,-6.3812,0;-8.003,-3.7762,0;-.8712,-2.5684,0;-6.019,-7.2495,0;-4.019,-7.2587,0;1.3079,-.9519,0;-2.1901,-9.2629,0;.8072,.5907,0;-.7062,-8.6085,0;-2.4545,-3.2708,0;-6.8919,-8.7455,0;-8.499,-2.9079,0;-.063,-3.1572,0;-3.515,-6.395,0;-5.523,-8.1178,0;-5.011,-5.522,0;-1.0546,-4.2907,0;-7.751,-7.2415,0;-4.0269,-8.9907,0;-.4756,.1543,0;-1.2702,-7.3765,0;2.0953,.1539,0;-1.0103,-9.9343,0;-4.4344,-2.6054,0;-3.9843,-2.1097,0;-4.1985,-4.0778,0;-4.5306,-3.4972,0;-3.108,-1.9286,0;-2.4981,-2.202,0;-2.7257,-4.3106,0;-.6865,-1.4657,0;.1218,-2.0546,0;-2.9033,-7.3308,0;-3.4073,-8.1945,0;-6.5768,-5.2648,0;-7.4452,-5.7609,0;-7.9412,-4.8925,0;-7.0729,-4.3965,0;-6.0808,-6.1332,0;-6.9491,-6.6292,0;-8.4372,-4.0242,0;-7.5689,-3.5282,0;-1.2753,-2.2739,0;-5.5848,-7.0015,0;-4.4508,-7.0067,0;.8064,1.0907,0;-.2088,-8.5571,0;-7.326,-8.9935,0;-6.46,-8.9975,0;-8.999,-2.9056,0;-8.2471,-2.4761,0;-.1159,-3.6544,0;.3941,-2.9545,0;-3.015,-6.3973,0;-5.7749,-8.5497,0;

Duplicates CHEMBL105282_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105282_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105282_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105282_p0_t0.sdf

Formula	C₂₃H₃₆N₁₀O₄
MW	516.6
InChIKey	RASUBDLWSCTFIW-XMCNLFEJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	37
Number_Rings	3
Number_Bonds	75
Rotat_Bonds	17
Unbranched_Chain	5
Chiral_Centers	4
ONatoms	14
HB_Donor	7
HB_Acceptor	6
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	-2.91
logP	0.6408
PSA	231
MR	136.321
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-126.78732
PM7_Total_Energy_ev	-6355.2181
PM7_Electronic_Energy_ev	-65934.38219
PM7_Dipole_Debye	12.07807
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.091
PM7_LUMO_Energy_ev	0.091
PM7_COSMO_Area_square_ang	476.14
PM7_COSMO_Volue_cubic_ang	630.91
PM7_Electron_Affinity_ev	-0.091
PM7_Ionization_Energy_ev	9.091
PM7_Energy_Gap_ev	9.182
PM7_Global_Hardness_ev	4.591
PM7_Global_Softness_ev	0.21781746896101067
PM7_Chemical_Potential_ev	-4.5
PM7_Electronigativity_ev	4.5
PM7_Back_Donation_Energy_ev	-1.14775
PM7_Electrophilicity_ev	2.205401873230233
OPENEYE_Name	(2~{S})-~{N}-[(1~{S})-2-[[(1~{S})-5-amino-1-carbamoyl-pentyl]amino]-1-(1~{H}-imidazol-4-ylmethyl)-2-oxo-ethyl]-1-[(2~{S})-2-amino-3-(1~{H}-imidazol-4-yl)propanoyl]pyrrolidine-2-carboxamide
SMILES	c1c(nc[nH]1)CC(C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)N)CCCCN)Cc3c[nH]cn3)N
Canonical_SMILES	NCCCC[C@@H](C(=O)N)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)N
InChI	1/C23H36N10O4/c24-6-2-1-4-17(20(26)34)31-21(35)18(9-15-11-28-13-30-15)32-22(36)19-5-3-7-33(19)23(37)16(25)8-14-10-27-12-29-14/h10-13,16-19H,1-9,24-25H2,(H2,26,34)(H,27,29)(H,28,30)(H,31,35)(H,32,36)/f/h27-28,31-32H,26H2
InChI_3D	1S/C23H36N10O4/c24-6-2-1-4-17(20(26)34)31-21(35)18(9-15-11-28-13-30-15)32-22(36)19-5-3-7-33(19)23(37)16(25)8-14-10-27-12-29-14/h10-13,16-19H,1-9,24-25H2,(H2,26,34)(H,27,29)(H,28,30)(H,31,35)(H,32,36)/t16-,17-,18-,19-/m0/s1
AuxInfo	1/1/N:17,18,11,19,12,20,13,15,16,1,2,3,4,5,6,21,22,23,14,9,10,7,8,30,31,29,26,27,24,25,33,32,28,36,37,34,35/F:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;;;;;;s11;s11;s7s12;s5;s6;;s17;s17;s18;s8s15;s9s19;s10s16;d3s5;d4s6;s1s3;s2s4;s8s13s14;s9;s20;s21;s7s23;s10s22;d7;d8;d9;d10;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s26;s27;s29;s29;s30;s30;s31;s31;s32;s33;/rC:;-1.3756,-7.8653,0;1.6196,0,0;-1.2116,-9.4766,0;.3065,-.9519,0;-2.2916,-8.2666,0;-4.011,-5.5266,0;-1.4601,-3.3766,0;-6.8873,-7.7455,0;-4.523,-8.1224,0;-3.9344,-2.6072,0;-4.0419,-3.6029,0;-2.9552,-2.4047,0;-3.1291,-4.0151,0;-.2824,-1.7601,0;-3.1553,-7.7626,0;-7.011,-5.5129,0;-7.507,-4.6445,0;-6.515,-6.3812,0;-8.003,-3.7762,0;-.8712,-2.5684,0;-6.019,-7.2495,0;-4.019,-7.2587,0;1.3079,-.9519,0;-2.1901,-9.2629,0;.8072,.5907,0;-.7062,-8.6085,0;-2.4545,-3.2708,0;-6.8919,-8.7455,0;-8.499,-2.9079,0;-.063,-3.1572,0;-3.515,-6.395,0;-5.523,-8.1178,0;-5.011,-5.522,0;-1.0546,-4.2907,0;-7.751,-7.2415,0;-4.0269,-8.9907,0;-.4756,.1543,0;-1.2702,-7.3765,0;2.0953,.1539,0;-1.0103,-9.9343,0;-4.4344,-2.6054,0;-3.9843,-2.1097,0;-4.1985,-4.0778,0;-4.5306,-3.4972,0;-3.108,-1.9286,0;-2.4981,-2.202,0;-2.7257,-4.3106,0;-.6865,-1.4657,0;.1218,-2.0546,0;-2.9033,-7.3308,0;-3.4073,-8.1945,0;-6.5768,-5.2648,0;-7.4452,-5.7609,0;-7.9412,-4.8925,0;-7.0729,-4.3965,0;-6.0808,-6.1332,0;-6.9491,-6.6292,0;-8.4372,-4.0242,0;-7.5689,-3.5282,0;-1.2753,-2.2739,0;-5.5848,-7.0015,0;-4.4508,-7.0067,0;.8064,1.0907,0;-.2088,-8.5571,0;-7.326,-8.9935,0;-6.46,-8.9975,0;-8.999,-2.9056,0;-8.2471,-2.4761,0;-.1159,-3.6544,0;.3941,-2.9545,0;-3.015,-6.3973,0;-5.7749,-8.5497,0;
Duplicates	CHEMBL105282_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105282_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105282_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105282_p0_t0.sdf