CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102978_p0 (3083)

Formula C₂₃H₂₆ClN₇O₂

MW 467.96

InChIKey VZAGWUFIJOYRPO-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.93

logP 2.9121

PSA 119.03

MR 127.486

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 25.14195

PM7_Total_Energy_ev -5335.27732

PM7_Electronic_Energy_ev -51758.56603

PM7_Dipole_Debye 6.71506

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.249

PM7_LUMO_Energy_ev -1.347

PM7_COSMO_Area_square_ang 414.94

PM7_COSMO_Volue_cubic_ang 558.52

PM7_Electron_Affinity_ev 1.347

PM7_Ionization_Energy_ev 9.249

PM7_Energy_Gap_ev 7.902

PM7_Global_Hardness_ev 3.951

PM7_Global_Softness_ev 0.2531004808909137

PM7_Chemical_Potential_ev -5.298

PM7_Electronigativity_ev 5.298

PM7_Back_Donation_Energy_ev -0.98775

PM7_Electrophilicity_ev 3.552113895216401

OPENEYE_Name 2-[(2~{S})-1-[(2~{R})-2-amino-3-phenyl-propanoyl]pyrrolidin-2-yl]-~{N}-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]acetamide

SMILES c1ccc(cc1)CC(C(=O)N2CCCC2CC(=O)NCc3cc(ccc3n4cnnn4)Cl)N

Canonical_SMILES O=C(C[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)N)NCc1cc(Cl)ccc1n1cnnn1

InChI 1/C23H26ClN7O2/c24-18-8-9-21(31-15-27-28-29-31)17(12-18)14-26-22(32)13-19-7-4-10-30(19)23(33)20(25)11-16-5-2-1-3-6-16/h1-3,5-6,8-9,12,15,19-20H,4,7,10-11,13-14,25H2,(H,26,32)/f/h26H

InChI_3D 1S/C23H26ClN7O2/c24-18-8-9-21(31-15-27-28-29-31)17(12-18)14-26-22(32)13-19-7-4-10-30(19)23(33)20(25)11-16-5-2-1-3-6-16/h1-3,5-6,8-9,12,15,19-20H,4,7,10-11,13-14,25H2,(H,26,32)/t19-,20+/m0/s1

AuxInfo 1/1/N:1,2,3,16,4,5,17,7,6,18,20,8,22,21,9,10,11,13,19,23,12,15,14,33,29,30,24,25,26,28,27,32,31/E:(2,3)(5,6)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;d4s5;s8;s6d11;s7d8;;;;s16;s16;s17;s10;s11;s15s19;s14s20;d9;s24;d25;s9s12s26;s14s18s19;s23;s15s21;d14;d15;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s20;s20;s21;s21;s22;s22;s23;s29;s29;s30;/rC:-11.3677,-1.6011,0;-10.5567,-2.1862,0;-11.2723,-.6056,0;-9.641,-1.7716,0;-10.3565,-.191,0;1.6725,2.0897,0;1.671,3.0949,0;-.064,3.0923,0;;-9.5362,-.7719,0;-.0625,2.0871,0;.8058,1.5909,0;.8027,3.6013,0;-6.8033,.4654,0;-2.6591,1.5793,0;-5.0308,-1.4247,0;-4.446,-.6117,0;-5.9824,-1.1177,0;-5.0365,.1972,0;-8.6252,-.3595,0;-.927,1.5845,0;-3.5236,1.0768,0;-7.7143,.053,0;.3065,-.9519,0;1.308,-.9519,0;1.6198,0,0;.8073,.5909,0;-5.9906,-.1173,0;-8.1267,.964,0;-1.7916,1.0819,0;-6.705,1.4606,0;-2.662,2.5793,0;.8012,4.6013,0;-11.8232,-1.8073,0;-10.6066,-2.6837,0;-11.679,-.3148,0;-9.2355,-2.0641,0;-10.3088,.3067,0;2.1055,1.8398,0;2.1043,3.3443,0;-.4982,3.3403,0;-.4756,.1543,0;-4.5968,-1.673,0;-5.2328,-1.8821,0;-4.0754,-.276,0;-4.0731,-.9448,0;-6.0844,-1.6072,0;-6.48,-1.0685,0;-5.2416,.6533,0;-8.419,-.815,0;-8.8315,.096,0;-1.1783,2.0168,0;-.6757,1.1522,0;-3.2723,.6445,0;-3.7749,1.509,0;-7.508,-.4025,0;-7.8353,1.3703,0;-8.6243,1.0131,0;-1.7901,.5819,0;

Duplicates CHEMBL102978_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102978_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102978_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102978_p0.sdf

Formula	C₂₃H₂₆ClN₇O₂
MW	467.96
InChIKey	VZAGWUFIJOYRPO-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.93
logP	2.9121
PSA	119.03
MR	127.486
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	25.14195
PM7_Total_Energy_ev	-5335.27732
PM7_Electronic_Energy_ev	-51758.56603
PM7_Dipole_Debye	6.71506
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.249
PM7_LUMO_Energy_ev	-1.347
PM7_COSMO_Area_square_ang	414.94
PM7_COSMO_Volue_cubic_ang	558.52
PM7_Electron_Affinity_ev	1.347
PM7_Ionization_Energy_ev	9.249
PM7_Energy_Gap_ev	7.902
PM7_Global_Hardness_ev	3.951
PM7_Global_Softness_ev	0.2531004808909137
PM7_Chemical_Potential_ev	-5.298
PM7_Electronigativity_ev	5.298
PM7_Back_Donation_Energy_ev	-0.98775
PM7_Electrophilicity_ev	3.552113895216401
OPENEYE_Name	2-[(2~{S})-1-[(2~{R})-2-amino-3-phenyl-propanoyl]pyrrolidin-2-yl]-~{N}-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]acetamide
SMILES	c1ccc(cc1)CC(C(=O)N2CCCC2CC(=O)NCc3cc(ccc3n4cnnn4)Cl)N
Canonical_SMILES	O=C(C[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)N)NCc1cc(Cl)ccc1n1cnnn1
InChI	1/C23H26ClN7O2/c24-18-8-9-21(31-15-27-28-29-31)17(12-18)14-26-22(32)13-19-7-4-10-30(19)23(33)20(25)11-16-5-2-1-3-6-16/h1-3,5-6,8-9,12,15,19-20H,4,7,10-11,13-14,25H2,(H,26,32)/f/h26H
InChI_3D	1S/C23H26ClN7O2/c24-18-8-9-21(31-15-27-28-29-31)17(12-18)14-26-22(32)13-19-7-4-10-30(19)23(33)20(25)11-16-5-2-1-3-6-16/h1-3,5-6,8-9,12,15,19-20H,4,7,10-11,13-14,25H2,(H,26,32)/t19-,20+/m0/s1
AuxInfo	1/1/N:1,2,3,16,4,5,17,7,6,18,20,8,22,21,9,10,11,13,19,23,12,15,14,33,29,30,24,25,26,28,27,32,31/E:(2,3)(5,6)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;d4s5;s8;s6d11;s7d8;;;;s16;s16;s17;s10;s11;s15s19;s14s20;d9;s24;d25;s9s12s26;s14s18s19;s23;s15s21;d14;d15;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s20;s20;s21;s21;s22;s22;s23;s29;s29;s30;/rC:-11.3677,-1.6011,0;-10.5567,-2.1862,0;-11.2723,-.6056,0;-9.641,-1.7716,0;-10.3565,-.191,0;1.6725,2.0897,0;1.671,3.0949,0;-.064,3.0923,0;;-9.5362,-.7719,0;-.0625,2.0871,0;.8058,1.5909,0;.8027,3.6013,0;-6.8033,.4654,0;-2.6591,1.5793,0;-5.0308,-1.4247,0;-4.446,-.6117,0;-5.9824,-1.1177,0;-5.0365,.1972,0;-8.6252,-.3595,0;-.927,1.5845,0;-3.5236,1.0768,0;-7.7143,.053,0;.3065,-.9519,0;1.308,-.9519,0;1.6198,0,0;.8073,.5909,0;-5.9906,-.1173,0;-8.1267,.964,0;-1.7916,1.0819,0;-6.705,1.4606,0;-2.662,2.5793,0;.8012,4.6013,0;-11.8232,-1.8073,0;-10.6066,-2.6837,0;-11.679,-.3148,0;-9.2355,-2.0641,0;-10.3088,.3067,0;2.1055,1.8398,0;2.1043,3.3443,0;-.4982,3.3403,0;-.4756,.1543,0;-4.5968,-1.673,0;-5.2328,-1.8821,0;-4.0754,-.276,0;-4.0731,-.9448,0;-6.0844,-1.6072,0;-6.48,-1.0685,0;-5.2416,.6533,0;-8.419,-.815,0;-8.8315,.096,0;-1.1783,2.0168,0;-.6757,1.1522,0;-3.2723,.6445,0;-3.7749,1.509,0;-7.508,-.4025,0;-7.8353,1.3703,0;-8.6243,1.0131,0;-1.7901,.5819,0;
Duplicates	CHEMBL102978_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102978_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102978_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102978_p0.sdf