CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101126 (1201)

Formula C₂₆H₂₄N₆O₅

MW 500.51

InChIKey UCZAVTBTOGJNBV-MOLKWERANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 11

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 2.14

logP 4.4221

PSA 154.45

MR 138.259

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -94.02415

PM7_Total_Energy_ev -6111.01528

PM7_Electronic_Energy_ev -51266.60963

PM7_Dipole_Debye 8.49142

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.871

PM7_LUMO_Energy_ev -0.727

PM7_COSMO_Area_square_ang 512.18

PM7_COSMO_Volue_cubic_ang 568.96

PM7_Electron_Affinity_ev 0.727

PM7_Ionization_Energy_ev 8.871

PM7_Energy_Gap_ev 8.144

PM7_Global_Hardness_ev 4.072

PM7_Global_Softness_ev 0.2455795677799607

PM7_Chemical_Potential_ev -4.799

PM7_Electronigativity_ev 4.799

PM7_Back_Donation_Energy_ev -1.018

PM7_Electrophilicity_ev 2.8278979616895876

OPENEYE_Name 2-[[6-[[2-[4-(o-tolylcarbamoylamino)phenyl]acetyl]amino]indazole-1-carbonyl]amino]acetic acid

SMILES c1ccc(c(c1)C)NC(=O)Nc2ccc(cc2)CC(=O)Nc3ccc4cnn(c4c3)C(=O)NCC(=O)O

Canonical_SMILES O=C(Nc1ccc2c(c1)n(nc2)C(=O)NCC(=O)O)Cc1ccc(cc1)NC(=O)Nc1ccccc1C

InChI 1/C26H24N6O5/c1-16-4-2-3-5-21(16)31-25(36)30-19-9-6-17(7-10-19)12-23(33)29-20-11-8-18-14-28-32(22(18)13-20)26(37)27-15-24(34)35/h2-11,13-14H,12,15H2,1H3,(H,27,37)(H,29,33)(H,34,35)(H2,30,31,36)/f/h27,29-31,34H

InChI_3D 1S/C26H24N6O5/c1-16-4-2-3-5-21(16)31-25(36)30-19-9-6-17(7-10-19)12-23(33)29-20-11-8-18-14-28-32(22(18)13-20)26(37)27-15-24(34)35/h2-11,13-14H,12,15H2,1H3,(H,27,37)(H,29,33)(H,34,35)(H2,30,31,36)

AuxInfo 1/1/N:24,1,2,4,7,5,6,3,9,10,8,25,11,12,26,15,14,13,17,18,19,16,20,21,23,22,32,27,29,30,31,28,33,34,37,36,35/E:(6,7)(9,10)(34,35)/F:24,1,2,4,7,5,6,3,9,10,8,25,11,12,26,15,14,13,17,18,19,16,20,21,23,22,32,27,29,30,31,28,33,37,34,36,35/E:(6,7)(9,10)/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;s2;d3;d5;s6;;;s3s12;s5d6;d4;s11d13;s9d10;s8d11;d7s15;;;;;s15;s14s20;s21;d12;s16s22s27;s18s20;s17s23;s19s23;s22s26;d20;d21;d22;d23;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s24;s24;s24;s25;s25;s26;s26;s29;s30;s31;s32;s37;/rC:-9.5515,3.478,0;-8.6855,2.978,0;.868,-.4979,0;-9.5573,4.478,0;-2.6054,4.4983,0;-3.4685,2.9932,0;-7.8164,3.4831,0;;-3.4773,4.9983,0;-4.3405,3.4933,0;.868,1.5137,0;2.6938,-.3126,0;1.736,-.0013,0;-2.6053,3.4982,0;-8.6883,4.9832,0;1.736,1.0058,0;-4.3493,4.4984,0;0,1.0058,0;-7.8134,4.4883,0;-.8704,2.5033,0;2.9518,4.9131,0;3.0029,2.2678,0;-6.0814,4.4933,0;-8.6941,5.9831,0;-1.7379,3.0008,0;2.6428,3.9621,0;3.2858,.5022,0;2.6938,1.3168,0;-.8675,1.5033,0;-5.2168,4.9958,0;-6.9488,4.9908,0;2.3337,3.011,0;-.0058,3.0058,0;3.93,5.121,0;3.981,2.4757,0;-6.0785,3.4933,0;2.2827,5.6563,0;-9.9838,3.2268,0;-8.6847,2.478,0;.8677,-.9979,0;-9.9914,4.7261,0;-2.1727,4.7489,0;-3.4663,2.4932,0;-7.3834,3.2331,0;-.4327,-.2506,0;-3.4773,5.4983,0;-4.772,3.2407,0;.868,2.0137,0;2.8483,-.7881,0;-8.1942,5.9861,0;-9.1941,5.9802,0;-8.6971,6.4831,0;-1.9866,2.567,0;-1.4891,3.4345,0;3.1183,3.8075,0;2.1673,4.1166,0;-1.2998,1.252,0;-5.2183,5.4958,0;-6.9503,5.4908,0;1.8447,2.9071,0;2.4373,6.1318,0;

Duplicates CHEMBL101126

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101126.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101126.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101126.sdf

Formula	C₂₆H₂₄N₆O₅
MW	500.51
InChIKey	UCZAVTBTOGJNBV-MOLKWERANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	11
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	2.14
logP	4.4221
PSA	154.45
MR	138.259
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-94.02415
PM7_Total_Energy_ev	-6111.01528
PM7_Electronic_Energy_ev	-51266.60963
PM7_Dipole_Debye	8.49142
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.871
PM7_LUMO_Energy_ev	-0.727
PM7_COSMO_Area_square_ang	512.18
PM7_COSMO_Volue_cubic_ang	568.96
PM7_Electron_Affinity_ev	0.727
PM7_Ionization_Energy_ev	8.871
PM7_Energy_Gap_ev	8.144
PM7_Global_Hardness_ev	4.072
PM7_Global_Softness_ev	0.2455795677799607
PM7_Chemical_Potential_ev	-4.799
PM7_Electronigativity_ev	4.799
PM7_Back_Donation_Energy_ev	-1.018
PM7_Electrophilicity_ev	2.8278979616895876
OPENEYE_Name	2-[[6-[[2-[4-(o-tolylcarbamoylamino)phenyl]acetyl]amino]indazole-1-carbonyl]amino]acetic acid
SMILES	c1ccc(c(c1)C)NC(=O)Nc2ccc(cc2)CC(=O)Nc3ccc4cnn(c4c3)C(=O)NCC(=O)O
Canonical_SMILES	O=C(Nc1ccc2c(c1)n(nc2)C(=O)NCC(=O)O)Cc1ccc(cc1)NC(=O)Nc1ccccc1C
InChI	1/C26H24N6O5/c1-16-4-2-3-5-21(16)31-25(36)30-19-9-6-17(7-10-19)12-23(33)29-20-11-8-18-14-28-32(22(18)13-20)26(37)27-15-24(34)35/h2-11,13-14H,12,15H2,1H3,(H,27,37)(H,29,33)(H,34,35)(H2,30,31,36)/f/h27,29-31,34H
InChI_3D	1S/C26H24N6O5/c1-16-4-2-3-5-21(16)31-25(36)30-19-9-6-17(7-10-19)12-23(33)29-20-11-8-18-14-28-32(22(18)13-20)26(37)27-15-24(34)35/h2-11,13-14H,12,15H2,1H3,(H,27,37)(H,29,33)(H,34,35)(H2,30,31,36)
AuxInfo	1/1/N:24,1,2,4,7,5,6,3,9,10,8,25,11,12,26,15,14,13,17,18,19,16,20,21,23,22,32,27,29,30,31,28,33,34,37,36,35/E:(6,7)(9,10)(34,35)/F:24,1,2,4,7,5,6,3,9,10,8,25,11,12,26,15,14,13,17,18,19,16,20,21,23,22,32,27,29,30,31,28,33,37,34,36,35/E:(6,7)(9,10)/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;s2;d3;d5;s6;;;s3s12;s5d6;d4;s11d13;s9d10;s8d11;d7s15;;;;;s15;s14s20;s21;d12;s16s22s27;s18s20;s17s23;s19s23;s22s26;d20;d21;d22;d23;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s24;s24;s24;s25;s25;s26;s26;s29;s30;s31;s32;s37;/rC:-9.5515,3.478,0;-8.6855,2.978,0;.868,-.4979,0;-9.5573,4.478,0;-2.6054,4.4983,0;-3.4685,2.9932,0;-7.8164,3.4831,0;;-3.4773,4.9983,0;-4.3405,3.4933,0;.868,1.5137,0;2.6938,-.3126,0;1.736,-.0013,0;-2.6053,3.4982,0;-8.6883,4.9832,0;1.736,1.0058,0;-4.3493,4.4984,0;0,1.0058,0;-7.8134,4.4883,0;-.8704,2.5033,0;2.9518,4.9131,0;3.0029,2.2678,0;-6.0814,4.4933,0;-8.6941,5.9831,0;-1.7379,3.0008,0;2.6428,3.9621,0;3.2858,.5022,0;2.6938,1.3168,0;-.8675,1.5033,0;-5.2168,4.9958,0;-6.9488,4.9908,0;2.3337,3.011,0;-.0058,3.0058,0;3.93,5.121,0;3.981,2.4757,0;-6.0785,3.4933,0;2.2827,5.6563,0;-9.9838,3.2268,0;-8.6847,2.478,0;.8677,-.9979,0;-9.9914,4.7261,0;-2.1727,4.7489,0;-3.4663,2.4932,0;-7.3834,3.2331,0;-.4327,-.2506,0;-3.4773,5.4983,0;-4.772,3.2407,0;.868,2.0137,0;2.8483,-.7881,0;-8.1942,5.9861,0;-9.1941,5.9802,0;-8.6971,6.4831,0;-1.9866,2.567,0;-1.4891,3.4345,0;3.1183,3.8075,0;2.1673,4.1166,0;-1.2998,1.252,0;-5.2183,5.4958,0;-6.9503,5.4908,0;1.8447,2.9071,0;2.4373,6.1318,0;
Duplicates	CHEMBL101126
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101126.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101126.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101126.sdf