CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197897_p7 (2540803)

Formula C₂₄H₃₃N₅O₅

MW 471.56

InChIKey FVXAFGNQOGEQLF-QCVZTBOQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 70

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 10

HB_Donor 6

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -1.16

logP 2.3946

PSA 157

MR 131.712

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -194.14696

PM7_Total_Energy_ev -5801.75127

PM7_Electronic_Energy_ev -59501.18504

PM7_Dipole_Debye 7.95724

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.588

PM7_LUMO_Energy_ev -0.384

PM7_COSMO_Area_square_ang 410.8

PM7_COSMO_Volue_cubic_ang 570.47

PM7_Electron_Affinity_ev 0.384

PM7_Ionization_Energy_ev 8.588

PM7_Energy_Gap_ev 8.204

PM7_Global_Hardness_ev 4.102

PM7_Global_Softness_ev 0.24378352023403219

PM7_Chemical_Potential_ev -4.486

PM7_Electronigativity_ev 4.486

PM7_Back_Donation_Energy_ev -1.0255

PM7_Electrophilicity_ev 2.452973671379815

OPENEYE_Name (2~{S})-3-(1~{H}-indol-3-yl)-2-[[(2~{S})-4-methyl-2-[[2-[[(2~{S})-pyrrolidin-1-ium-2-carbonyl]amino]acetyl]amino]pentanoyl]amino]propanoate

SMILES c1ccc2c(c1)c(c[nH]2)CC(C(=O)[O-])NC(=O)C(CC(C)C)NC(=O)CNC(=O)C3CCC[NH2+]3

Canonical_SMILES CC(C[C@@H](C(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)NC(=O)CNC(=O)[C@@H]1CCC[NH2+]1)C

InChI 1/C24H33N5O5/c1-14(2)10-19(28-21(30)13-27-22(31)18-8-5-9-25-18)23(32)29-20(24(33)34)11-15-12-26-17-7-4-3-6-16(15)17/h3-4,6-7,12,14,18-20,25-26H,5,8-11,13H2,1-2H3,(H,27,31)(H,28,30)(H,29,32)(H,33,34)/f/h25,27-29H

InChI_3D 1S/C24H33N5O5/c1-14(2)10-19(28-21(30)13-27-22(31)18-8-5-9-25-18)23(32)29-20(24(33)34)11-15-12-26-17-7-4-3-6-16(15)17/h3-4,6-7,12,14,18-20,25-26H,5,8-11,13H2,1-2H3,(H,27,31)(H,28,30)(H,29,32)(H,33,34)/p+1/t18-,19-,20-/m0/s1

AuxInfo 1/1/N:17,18,1,2,13,3,4,14,15,21,19,5,20,24,7,6,8,16,22,23,10,9,11,12,26,25,27,28,29,31,30,32,33,34/E:(1,2)(33,34)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNOOOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;;;;;s13;s13;s9s14;;;s7;s10;;s11s21;s12s19;s17s18s21;s5s8;s15s16;s9s20;s10s22;s11s23;d9;d10;d11;d12;s12;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26;s27;s28;s29;s26;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;8.177,-1.4416,0;6.0668,-3.0376,0;4.5988,-3.3737,0;2.3607,-2.5236,0;11.0466,.1845,0;10.8373,-.7949,0;10.1799,.6832,0;9.8413,-.9009,0;6.4768,-5.9179,0;5.8347,-7.178,0;3.0028,-1.2636,0;7.0179,-2.7287,0;5.2168,-5.2758,0;4.9078,-4.3247,0;3.3117,-2.2146,0;5.5258,-6.2269,0;2.6938,1.3169,0;9.4334,.0172,0;7.969,-2.4197,0;5.8589,-4.0158,0;3.6207,-3.1657,0;7.4338,-.7724,0;5.3237,-2.3685,0;5.268,-2.6306,0;1.6176,-1.8544,0;2.1527,-3.5018,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;11.5221,.0299,0;11.2497,.6414,0;10.8375,-1.2949,0;11.3345,-.8473,0;10.474,1.0875,0;9.8091,1.0187,0;9.9456,-1.3899,0;6.3223,-5.4424,0;6.6313,-6.3935,0;6.9524,-5.7634,0;6.3103,-7.0235,0;5.3592,-7.3324,0;5.9892,-7.6535,0;3.4783,-1.1091,0;2.5272,-1.4181,0;6.8634,-2.2531,0;7.1724,-3.2042,0;5.6923,-5.1213,0;4.7413,-5.4303,0;4.4323,-4.4792,0;3.7873,-2.0602,0;5.0502,-6.3814,0;2.8483,1.7924,0;9.1408,.4226,0;8.3405,-2.7543,0;6.2304,-4.3504,0;3.2861,-3.5373,0;8.9999,-.232,0;

Duplicates CHEMBL5197897_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197897_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197897_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197897_p7.sdf

Formula	C₂₄H₃₃N₅O₅
MW	471.56
InChIKey	FVXAFGNQOGEQLF-QCVZTBOQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	70
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	10
HB_Donor	6
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-1.16
logP	2.3946
PSA	157
MR	131.712
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-194.14696
PM7_Total_Energy_ev	-5801.75127
PM7_Electronic_Energy_ev	-59501.18504
PM7_Dipole_Debye	7.95724
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.588
PM7_LUMO_Energy_ev	-0.384
PM7_COSMO_Area_square_ang	410.8
PM7_COSMO_Volue_cubic_ang	570.47
PM7_Electron_Affinity_ev	0.384
PM7_Ionization_Energy_ev	8.588
PM7_Energy_Gap_ev	8.204
PM7_Global_Hardness_ev	4.102
PM7_Global_Softness_ev	0.24378352023403219
PM7_Chemical_Potential_ev	-4.486
PM7_Electronigativity_ev	4.486
PM7_Back_Donation_Energy_ev	-1.0255
PM7_Electrophilicity_ev	2.452973671379815
OPENEYE_Name	(2~{S})-3-(1~{H}-indol-3-yl)-2-[[(2~{S})-4-methyl-2-[[2-[[(2~{S})-pyrrolidin-1-ium-2-carbonyl]amino]acetyl]amino]pentanoyl]amino]propanoate
SMILES	c1ccc2c(c1)c(c[nH]2)CC(C(=O)[O-])NC(=O)C(CC(C)C)NC(=O)CNC(=O)C3CCC[NH2+]3
Canonical_SMILES	CC(C[C@@H](C(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)NC(=O)CNC(=O)[C@@H]1CCC[NH2+]1)C
InChI	1/C24H33N5O5/c1-14(2)10-19(28-21(30)13-27-22(31)18-8-5-9-25-18)23(32)29-20(24(33)34)11-15-12-26-17-7-4-3-6-16(15)17/h3-4,6-7,12,14,18-20,25-26H,5,8-11,13H2,1-2H3,(H,27,31)(H,28,30)(H,29,32)(H,33,34)/f/h25,27-29H
InChI_3D	1S/C24H33N5O5/c1-14(2)10-19(28-21(30)13-27-22(31)18-8-5-9-25-18)23(32)29-20(24(33)34)11-15-12-26-17-7-4-3-6-16(15)17/h3-4,6-7,12,14,18-20,25-26H,5,8-11,13H2,1-2H3,(H,27,31)(H,28,30)(H,29,32)(H,33,34)/p+1/t18-,19-,20-/m0/s1
AuxInfo	1/1/N:17,18,1,2,13,3,4,14,15,21,19,5,20,24,7,6,8,16,22,23,10,9,11,12,26,25,27,28,29,31,30,32,33,34/E:(1,2)(33,34)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNOOOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;;;;;s13;s13;s9s14;;;s7;s10;;s11s21;s12s19;s17s18s21;s5s8;s15s16;s9s20;s10s22;s11s23;d9;d10;d11;d12;s12;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26;s27;s28;s29;s26;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;8.177,-1.4416,0;6.0668,-3.0376,0;4.5988,-3.3737,0;2.3607,-2.5236,0;11.0466,.1845,0;10.8373,-.7949,0;10.1799,.6832,0;9.8413,-.9009,0;6.4768,-5.9179,0;5.8347,-7.178,0;3.0028,-1.2636,0;7.0179,-2.7287,0;5.2168,-5.2758,0;4.9078,-4.3247,0;3.3117,-2.2146,0;5.5258,-6.2269,0;2.6938,1.3169,0;9.4334,.0172,0;7.969,-2.4197,0;5.8589,-4.0158,0;3.6207,-3.1657,0;7.4338,-.7724,0;5.3237,-2.3685,0;5.268,-2.6306,0;1.6176,-1.8544,0;2.1527,-3.5018,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;11.5221,.0299,0;11.2497,.6414,0;10.8375,-1.2949,0;11.3345,-.8473,0;10.474,1.0875,0;9.8091,1.0187,0;9.9456,-1.3899,0;6.3223,-5.4424,0;6.6313,-6.3935,0;6.9524,-5.7634,0;6.3103,-7.0235,0;5.3592,-7.3324,0;5.9892,-7.6535,0;3.4783,-1.1091,0;2.5272,-1.4181,0;6.8634,-2.2531,0;7.1724,-3.2042,0;5.6923,-5.1213,0;4.7413,-5.4303,0;4.4323,-4.4792,0;3.7873,-2.0602,0;5.0502,-6.3814,0;2.8483,1.7924,0;9.1408,.4226,0;8.3405,-2.7543,0;6.2304,-4.3504,0;3.2861,-3.5373,0;8.9999,-.232,0;
Duplicates	CHEMBL5197897_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197897_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197897_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197897_p7.sdf