CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100443 (461)

Formula C₂₄H₂₅N₇O₃

MW 459.51

InChIKey AUXCJMRKPAJUAB-SWTRQRJNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 63

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 1.46

logP 3.1753

PSA 140.96

MR 127.577

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 43.60559

PM7_Total_Energy_ev -5471.61648

PM7_Electronic_Energy_ev -48371.30913

PM7_Dipole_Debye 7.53504

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.136

PM7_LUMO_Energy_ev -0.605

PM7_COSMO_Area_square_ang 473.74

PM7_COSMO_Volue_cubic_ang 541.5

PM7_Electron_Affinity_ev 0.605

PM7_Ionization_Energy_ev 8.136

PM7_Energy_Gap_ev 7.531

PM7_Global_Hardness_ev 3.7655

PM7_Global_Softness_ev 0.2655689815429558

PM7_Chemical_Potential_ev -4.3705

PM7_Electronigativity_ev 4.3705

PM7_Back_Donation_Energy_ev -0.941375

PM7_Electrophilicity_ev 2.5363524432346303

OPENEYE_Name ~{N}-[(3-amino-1,2-benzoxazol-6-yl)methyl]-2-[6-methyl-2-oxo-3-[[1-(2-pyridyl)cyclopropyl]methylamino]pyrazin-1-yl]acetamide

SMILES c1ccnc(c1)C2(CC2)CNc3c(=O)n(c(cn3)C)CC(=O)NCc4ccc5c(c4)onc5N

Canonical_SMILES O=C(Cn1c(C)cnc(c1=O)NCC1(CC1)c1ccccn1)NCc1ccc2c(c1)onc2N

InChI 1/C24H25N7O3/c1-15-11-28-22(29-14-24(7-8-24)19-4-2-3-9-26-19)23(33)31(15)13-20(32)27-12-16-5-6-17-18(10-16)34-30-21(17)25/h2-6,9-11H,7-8,12-14H2,1H3,(H2,25,30)(H,27,32)(H,28,29)/f/h27,29H,25H2

InChI_3D 1S/C24H25N7O3/c1-15-11-28-22(29-14-24(7-8-24)19-4-2-3-9-26-19)23(33)31(15)13-20(32)27-12-16-5-6-17-18(10-16)34-30-21(17)25/h2-6,9-11H,7-8,12-14H2,1H3,(H2,25,30)(H,27,32)(H,28,29)

AuxInfo 1/1/N:21,1,2,5,4,3,18,19,7,6,13,22,23,24,14,9,8,10,11,17,12,15,16,20,29,25,31,27,30,26,28,33,32,34/E:(7,8)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;s2;s3;s4d6;s6d8;d5;s8;;d13;;s15;;;s18;s11s18s19;s14;s9;s17;s20;d7s11;d12;s13d15;s14s16s23;s12;s15s24;s17s22;d16;d17;s10s26;s1;s2;s3;s4;s5;s6;s7;s13;s18;s18;s19;s19;s21;s21;s21;s22;s22;s23;s23;s24;s24;s29;s29;s30;s31;/rC:-6.4699,11.2191,0;-5.487,11.4035,0;.868,-.4979,0;;-6.8072,10.2777,0;.868,1.5137,0;-4.8348,10.6386,0;1.736,-.0013,0;0,1.0058,0;1.736,1.0058,0;-6.1549,9.5128,0;2.6938,-.3126,0;-5.2165,3.9957,0;-4.3446,3.4957,0;-4.3535,5.5006,0;-3.4816,5.0006,0;-1.7379,3.0007,0;-7.7328,8.0337,0;-7.3865,7.0956,0;-6.7452,7.8654,0;-4.3446,2.4957,0;-.8675,1.5033,0;-2.6053,3.4982,0;-5.2259,6.9969,0;-5.1654,9.6894,0;3.2858,.5022,0;-5.2166,4.9957,0;-3.4728,3.9957,0;3.0028,-1.2637,0;-4.3577,6.5006,0;-1.735,2.0008,0;-2.6184,5.5056,0;-.8733,3.5033,0;2.6938,1.3168,0;-6.7943,11.5996,0;-5.3204,11.8749,0;.8677,-.9979,0;-.4327,-.2506,0;-7.299,10.1877,0;.868,2.0137,0;-4.3433,10.7308,0;-5.6491,3.7451,0;-8.2248,7.9444,0;-7.7355,8.5337,0;-7.0636,6.7139,0;-7.8184,6.8438,0;-4.8446,2.4957,0;-3.8446,2.4957,0;-4.3445,1.9957,0;-.6187,1.937,0;-1.1162,1.0695,0;-2.3566,3.932,0;-2.8541,3.0645,0;-4.9778,7.431,0;-5.474,6.5628,0;2.6682,-1.6352,0;3.4918,-1.3677,0;-3.9258,6.7525,0;-2.1672,1.7495,0;

Duplicates CHEMBL100443

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100443.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100443.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100443.sdf

Formula	C₂₄H₂₅N₇O₃
MW	459.51
InChIKey	AUXCJMRKPAJUAB-SWTRQRJNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	63
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	1.46
logP	3.1753
PSA	140.96
MR	127.577
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	43.60559
PM7_Total_Energy_ev	-5471.61648
PM7_Electronic_Energy_ev	-48371.30913
PM7_Dipole_Debye	7.53504
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.136
PM7_LUMO_Energy_ev	-0.605
PM7_COSMO_Area_square_ang	473.74
PM7_COSMO_Volue_cubic_ang	541.5
PM7_Electron_Affinity_ev	0.605
PM7_Ionization_Energy_ev	8.136
PM7_Energy_Gap_ev	7.531
PM7_Global_Hardness_ev	3.7655
PM7_Global_Softness_ev	0.2655689815429558
PM7_Chemical_Potential_ev	-4.3705
PM7_Electronigativity_ev	4.3705
PM7_Back_Donation_Energy_ev	-0.941375
PM7_Electrophilicity_ev	2.5363524432346303
OPENEYE_Name	~{N}-[(3-amino-1,2-benzoxazol-6-yl)methyl]-2-[6-methyl-2-oxo-3-[[1-(2-pyridyl)cyclopropyl]methylamino]pyrazin-1-yl]acetamide
SMILES	c1ccnc(c1)C2(CC2)CNc3c(=O)n(c(cn3)C)CC(=O)NCc4ccc5c(c4)onc5N
Canonical_SMILES	O=C(Cn1c(C)cnc(c1=O)NCC1(CC1)c1ccccn1)NCc1ccc2c(c1)onc2N
InChI	1/C24H25N7O3/c1-15-11-28-22(29-14-24(7-8-24)19-4-2-3-9-26-19)23(33)31(15)13-20(32)27-12-16-5-6-17-18(10-16)34-30-21(17)25/h2-6,9-11H,7-8,12-14H2,1H3,(H2,25,30)(H,27,32)(H,28,29)/f/h27,29H,25H2
InChI_3D	1S/C24H25N7O3/c1-15-11-28-22(29-14-24(7-8-24)19-4-2-3-9-26-19)23(33)31(15)13-20(32)27-12-16-5-6-17-18(10-16)34-30-21(17)25/h2-6,9-11H,7-8,12-14H2,1H3,(H2,25,30)(H,27,32)(H,28,29)
AuxInfo	1/1/N:21,1,2,5,4,3,18,19,7,6,13,22,23,24,14,9,8,10,11,17,12,15,16,20,29,25,31,27,30,26,28,33,32,34/E:(7,8)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;s2;s3;s4d6;s6d8;d5;s8;;d13;;s15;;;s18;s11s18s19;s14;s9;s17;s20;d7s11;d12;s13d15;s14s16s23;s12;s15s24;s17s22;d16;d17;s10s26;s1;s2;s3;s4;s5;s6;s7;s13;s18;s18;s19;s19;s21;s21;s21;s22;s22;s23;s23;s24;s24;s29;s29;s30;s31;/rC:-6.4699,11.2191,0;-5.487,11.4035,0;.868,-.4979,0;;-6.8072,10.2777,0;.868,1.5137,0;-4.8348,10.6386,0;1.736,-.0013,0;0,1.0058,0;1.736,1.0058,0;-6.1549,9.5128,0;2.6938,-.3126,0;-5.2165,3.9957,0;-4.3446,3.4957,0;-4.3535,5.5006,0;-3.4816,5.0006,0;-1.7379,3.0007,0;-7.7328,8.0337,0;-7.3865,7.0956,0;-6.7452,7.8654,0;-4.3446,2.4957,0;-.8675,1.5033,0;-2.6053,3.4982,0;-5.2259,6.9969,0;-5.1654,9.6894,0;3.2858,.5022,0;-5.2166,4.9957,0;-3.4728,3.9957,0;3.0028,-1.2637,0;-4.3577,6.5006,0;-1.735,2.0008,0;-2.6184,5.5056,0;-.8733,3.5033,0;2.6938,1.3168,0;-6.7943,11.5996,0;-5.3204,11.8749,0;.8677,-.9979,0;-.4327,-.2506,0;-7.299,10.1877,0;.868,2.0137,0;-4.3433,10.7308,0;-5.6491,3.7451,0;-8.2248,7.9444,0;-7.7355,8.5337,0;-7.0636,6.7139,0;-7.8184,6.8438,0;-4.8446,2.4957,0;-3.8446,2.4957,0;-4.3445,1.9957,0;-.6187,1.937,0;-1.1162,1.0695,0;-2.3566,3.932,0;-2.8541,3.0645,0;-4.9778,7.431,0;-5.474,6.5628,0;2.6682,-1.6352,0;3.4918,-1.3677,0;-3.9258,6.7525,0;-2.1672,1.7495,0;
Duplicates	CHEMBL100443
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100443.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100443.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100443.sdf