CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192907_s0_t0 (2535354)

Formula C₂₅H₂₉N₅O₄

MW 463.54

InChIKey SLNBTAOOHUJVTA-LKHHGCNMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 9

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 3.09

logP 3.7475

PSA 110.27

MR 126.772

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -53.35121

PM7_Total_Energy_ev -5572.43834

PM7_Electronic_Energy_ev -52672.19914

PM7_Dipole_Debye 6.14395

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.984

PM7_LUMO_Energy_ev -0.465

PM7_COSMO_Area_square_ang 448.73

PM7_COSMO_Volue_cubic_ang 571.22

PM7_Electron_Affinity_ev 0.465

PM7_Ionization_Energy_ev 8.984

PM7_Energy_Gap_ev 8.519

PM7_Global_Hardness_ev 4.2595

PM7_Global_Softness_ev 0.23476933912431036

PM7_Chemical_Potential_ev -4.7245

PM7_Electronigativity_ev 4.7245

PM7_Back_Donation_Energy_ev -1.064875

PM7_Electrophilicity_ev 2.620131500176077

OPENEYE_Name ~{N}-[(1~{S},2~{R})-1-[[(1~{R})-2-(4-aza-1-azonia-2-azanidacyclopenta-3,5-dien-1-yl)-1-phenyl-ethyl]carbamoyl]-2-methyl-butyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide

SMILES c1ccc(cc1)C(C[n+]2cnc[n-]2)NC(=O)C(C(C)CC)NC(=O)c3cccc4c3OCCO4

Canonical_SMILES CC[C@H]([C@@H](C(=O)N[C@H](c1ccccc1)Cn1cnc[nH]1)NC(=O)c1cccc2c1OCCO2)C

InChI 1/C25H29N5O4/c1-3-17(2)22(29-24(31)19-10-7-11-21-23(19)34-13-12-33-21)25(32)28-20(14-30-16-26-15-27-30)18-8-5-4-6-9-18/h4-11,15-17,20,22H,3,12-14H2,1-2H3,(H,28,32)(H,29,31)/f/h28-29H

InChI_3D 1S/C25H30N5O4/c1-3-17(2)22(29-24(31)19-10-7-11-21-23(19)34-13-12-33-21)25(32)28-20(14-30-16-26-15-27-30)18-8-5-4-6-9-18/h4-11,15-17,20,22H,3,12-14H2,1-2H3,(H,26,27)(H,28,32)(H,29,31)/t17-,20+,22+/m1/s1

AuxInfo 1/1/N:19,20,21,1,2,3,4,6,7,5,8,17,18,22,9,10,25,12,11,23,13,24,14,15,16,27,26,30,29,28,31,32,33,34/E:(5,6)(8,9)/F:m/E:m/CRV:30.5/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCN-NN+NNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;;s5;d6s7;d8;d11s13;s11;;;s17;;;s19;;s12s22;s16;s20s21s24;s9;d9s10;d10s22s26;s15s24;s16s23;d15;d16;s13s17;s14s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s24;s25;s29;s30;/rC:3.5082,2.5487,0;3.0093,3.4155,0;3.012,1.6805,0;3.6311,5.0466,0;2.6254,5.0453,0;2.0041,3.4139,0;2.0068,1.6789,0;4.1379,5.9151,0;;-1.308,.9518,0;2.1266,5.9126,0;1.4978,2.5457,0;3.6291,6.7824,0;2.6233,6.7824,0;1.1266,5.9111,0;-.3705,4.0428,0;3.6292,8.5201,0;2.6235,8.5201,0;-1.3751,7.0413,0;-2.3721,5.0397,0;-1.3736,6.0413,0;-.5022,2.5426,0;.4978,2.5441,0;-.3721,5.0428,0;-1.3721,5.0413,0;.3118,.9518,0;-1.0015,0,0;-.5007,1.5426,0;.6279,5.0443,0;.4962,3.5441,0;.6253,6.7764,0;-1.2358,3.5415,0;4.1347,7.6484,0;2.1234,7.6485,0;4.0082,2.5495,0;3.2593,3.8485,0;3.2633,1.2482,0;3.8804,4.6131,0;2.3754,4.6124,0;1.7548,3.8473,0;1.7587,1.2448,0;4.6379,5.9157,0;.2934,-.4049,0;-1.7836,1.1061,0;4.0988,8.6917,0;3.542,9.0124,0;2.7099,9.0126,0;2.1533,8.6903,0;-.8751,7.042,0;-1.8751,7.0405,0;-1.3759,7.5413,0;-2.3728,5.5397,0;-2.3713,4.5397,0;-2.8721,5.039,0;-1.8736,6.0405,0;-.8736,6.042,0;-1.0022,2.5418,0;-.503,3.0426,0;.4985,2.0441,0;-.3728,5.5428,0;-1.3713,4.5413,0;.8786,4.6117,0;.9289,3.7948,0;

Duplicates CHEMBL5192907_s0_t0;CHEMBL5192907_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192907_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192907_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192907_s0_t0.sdf

Formula	C₂₅H₂₉N₅O₄
MW	463.54
InChIKey	SLNBTAOOHUJVTA-LKHHGCNMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	9
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	3.09
logP	3.7475
PSA	110.27
MR	126.772
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-53.35121
PM7_Total_Energy_ev	-5572.43834
PM7_Electronic_Energy_ev	-52672.19914
PM7_Dipole_Debye	6.14395
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.984
PM7_LUMO_Energy_ev	-0.465
PM7_COSMO_Area_square_ang	448.73
PM7_COSMO_Volue_cubic_ang	571.22
PM7_Electron_Affinity_ev	0.465
PM7_Ionization_Energy_ev	8.984
PM7_Energy_Gap_ev	8.519
PM7_Global_Hardness_ev	4.2595
PM7_Global_Softness_ev	0.23476933912431036
PM7_Chemical_Potential_ev	-4.7245
PM7_Electronigativity_ev	4.7245
PM7_Back_Donation_Energy_ev	-1.064875
PM7_Electrophilicity_ev	2.620131500176077
OPENEYE_Name	~{N}-[(1~{S},2~{R})-1-[[(1~{R})-2-(4-aza-1-azonia-2-azanidacyclopenta-3,5-dien-1-yl)-1-phenyl-ethyl]carbamoyl]-2-methyl-butyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
SMILES	c1ccc(cc1)C(C[n+]2cnc[n-]2)NC(=O)C(C(C)CC)NC(=O)c3cccc4c3OCCO4
Canonical_SMILES	CC[C@H]([C@@H](C(=O)N[C@H](c1ccccc1)Cn1cnc[nH]1)NC(=O)c1cccc2c1OCCO2)C
InChI	1/C25H29N5O4/c1-3-17(2)22(29-24(31)19-10-7-11-21-23(19)34-13-12-33-21)25(32)28-20(14-30-16-26-15-27-30)18-8-5-4-6-9-18/h4-11,15-17,20,22H,3,12-14H2,1-2H3,(H,28,32)(H,29,31)/f/h28-29H
InChI_3D	1S/C25H30N5O4/c1-3-17(2)22(29-24(31)19-10-7-11-21-23(19)34-13-12-33-21)25(32)28-20(14-30-16-26-15-27-30)18-8-5-4-6-9-18/h4-11,15-17,20,22H,3,12-14H2,1-2H3,(H,26,27)(H,28,32)(H,29,31)/t17-,20+,22+/m1/s1
AuxInfo	1/1/N:19,20,21,1,2,3,4,6,7,5,8,17,18,22,9,10,25,12,11,23,13,24,14,15,16,27,26,30,29,28,31,32,33,34/E:(5,6)(8,9)/F:m/E:m/CRV:30.5/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCN-NN+NNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;;s5;d6s7;d8;d11s13;s11;;;s17;;;s19;;s12s22;s16;s20s21s24;s9;d9s10;d10s22s26;s15s24;s16s23;d15;d16;s13s17;s14s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s24;s25;s29;s30;/rC:3.5082,2.5487,0;3.0093,3.4155,0;3.012,1.6805,0;3.6311,5.0466,0;2.6254,5.0453,0;2.0041,3.4139,0;2.0068,1.6789,0;4.1379,5.9151,0;;-1.308,.9518,0;2.1266,5.9126,0;1.4978,2.5457,0;3.6291,6.7824,0;2.6233,6.7824,0;1.1266,5.9111,0;-.3705,4.0428,0;3.6292,8.5201,0;2.6235,8.5201,0;-1.3751,7.0413,0;-2.3721,5.0397,0;-1.3736,6.0413,0;-.5022,2.5426,0;.4978,2.5441,0;-.3721,5.0428,0;-1.3721,5.0413,0;.3118,.9518,0;-1.0015,0,0;-.5007,1.5426,0;.6279,5.0443,0;.4962,3.5441,0;.6253,6.7764,0;-1.2358,3.5415,0;4.1347,7.6484,0;2.1234,7.6485,0;4.0082,2.5495,0;3.2593,3.8485,0;3.2633,1.2482,0;3.8804,4.6131,0;2.3754,4.6124,0;1.7548,3.8473,0;1.7587,1.2448,0;4.6379,5.9157,0;.2934,-.4049,0;-1.7836,1.1061,0;4.0988,8.6917,0;3.542,9.0124,0;2.7099,9.0126,0;2.1533,8.6903,0;-.8751,7.042,0;-1.8751,7.0405,0;-1.3759,7.5413,0;-2.3728,5.5397,0;-2.3713,4.5397,0;-2.8721,5.039,0;-1.8736,6.0405,0;-.8736,6.042,0;-1.0022,2.5418,0;-.503,3.0426,0;.4985,2.0441,0;-.3728,5.5428,0;-1.3713,4.5413,0;.8786,4.6117,0;.9289,3.7948,0;
Duplicates	CHEMBL5192907_s0_t0;CHEMBL5192907_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192907_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192907_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192907_s0_t0.sdf