CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195507_p7 (2538233)

Formula C₂₇H₄₀N₇O₄

MW 526.66

InChIKey JKBRFJJGVJAUKB-RUBYSEKENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 78

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 81

Rotat_Bonds 14

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 11

HB_Donor 7

HB_Acceptor 6

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 1.63

logP 1.3099

PSA 162.47

MR 147.323

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 18.51087

PM7_Total_Energy_ev -6334.57985

PM7_Electronic_Energy_ev -72029.26753

PM7_Dipole_Debye 13.29258

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.035

PM7_LUMO_Energy_ev -2.956

PM7_COSMO_Area_square_ang 448.41

PM7_COSMO_Volue_cubic_ang 655.92

PM7_Electron_Affinity_ev 2.956

PM7_Ionization_Energy_ev 11.035

PM7_Energy_Gap_ev 8.079

PM7_Global_Hardness_ev 4.0395

PM7_Global_Softness_ev 0.24755539051862854

PM7_Chemical_Potential_ev -6.9955

PM7_Electronigativity_ev 6.9955

PM7_Back_Donation_Energy_ev -1.009875

PM7_Electrophilicity_ev 6.057311579403391

OPENEYE_Name (~{S})-[(1~{R},2~{R},3~{R},4~{R})-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,3,4-trihydroxy-cyclopentyl]methyl-[3-[(4-~{tert}-butylphenyl)carbamoylamino]propyl]-methyl-ammonium

SMILES c1cc(ccc1C(C)(C)C)NC(=O)NCCC[NH+](C)CC2CC(C(C2O)O)(c3ccc4n3ncnc4N)O

Canonical_SMILES C[N@H+](C[C@H]1C[C@@]([C@@H]([C@@H]1O)O)(O)c1ccc2n1ncnc2N)CCCNC(=O)Nc1ccc(cc1)C(C)(C)C

InChI 1/C27H39N7O4/c1-26(2,3)18-6-8-19(9-7-18)32-25(37)29-12-5-13-33(4)15-17-14-27(38,23(36)22(17)35)21-11-10-20-24(28)30-16-31-34(20)21/h6-11,16-17,22-23,35-36,38H,5,12-15H2,1-4H3,(H2,28,30,31)(H2,29,32,37)/p+1/fC27H40N7O4/h29,32-33H,28H2/q+1

InChI_3D 1S/C27H39N7O4/c1-26(2,3)18-6-8-19(9-7-18)32-25(37)29-12-5-13-33(4)15-17-14-27(38,23(36)22(17)35)21-11-10-20-24(28)30-16-31-34(20)21/h6-11,16-17,22-23,35-36,38H,5,12-15H2,1-4H3,(H2,28,30,31)(H2,29,32,37)/p+1/t17-,22-,23-,27-/m1/s1

AuxInfo 1/1/N:19,20,21,22,24,1,2,3,4,5,6,25,26,14,23,11,15,7,8,9,10,16,17,12,13,27,18,31,33,29,28,32,34,30,36,37,35,38/E:(1,2,3)(6,7)(8,9)/F:m/E:m/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d5;d6;;s9;;;s14;s15;s16;s10s14s17;;;;;s15;;s24;s24;s7s19s20s21;d11;s11d12;s9s10s28;s12;s8s13;s13s25;s22s23s26;d13;s16;s17;s18;s1;s2;s3;s4;s5;s6;s11;s14;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s31;s31;s32;s33;s36;s37;s38;s34;/rC:-1.8598,-11.2335,0;-2.219,-9.5361,0;-.8764,-11.0254,0;-1.2355,-9.328,0;2.6938,1.3168,0;3.2858,.5022,0;-2.5261,-10.4878,0;-.5593,-10.0716,0;1.736,1.0058,0;2.6938,-.3126,0;;.868,1.5137,0;.729,-8.9139,0;2.0242,-1.4696,0;1.9201,-2.4655,0;2.8344,-2.8745,0;3.5064,-2.1279,0;3.0028,-1.2637,0;-3.7115,-9.7164,0;-3.2975,-11.6731,0;-4.4828,-10.9017,0;.3495,-4.0571,0;1.6102,-3.4163,0;.6804,-6.2686,0;.3705,-7.2194,0;.9903,-5.3178,0;-3.5045,-10.6948,0;.868,-.4979,0;0,1.0058,0;1.736,-.0013,0;.868,2.5137,0;.4191,-9.8647,0;.0606,-8.1701,0;1.3002,-4.3671,0;1.7073,-8.7069,0;4.2497,-3.9037,0;4.3138,-1.5379,0;4.6001,-.5487,0;-2.0155,-11.7087,0;-2.5537,-9.1647,0;-.5433,-11.3983,0;-1.082,-8.8522,0;2.8483,1.7923,0;3.7858,.5022,0;-.4327,-.2506,0;1.5242,-1.4694,0;1.9725,-.9722,0;1.431,-2.3615,0;2.5839,-3.3072,0;3.8415,-2.499,0;-3.2223,-9.6129,0;-4.2006,-9.8199,0;-3.8149,-9.2272,0;-3.7867,-11.7766,0;-2.8083,-11.5696,0;-3.194,-12.1623,0;-4.5863,-10.4126,0;-4.3793,-11.3909,0;-4.972,-11.0052,0;.1945,-4.5325,0;-.1259,-3.9022,0;.5044,-3.5818,0;2.0855,-3.5713,0;1.1348,-3.2613,0;.205,-6.1136,0;1.1558,-6.4235,0;.8459,-7.3743,0;-.1049,-7.0644,0;.5149,-5.1629,0;1.4657,-5.4728,0;.435,2.7637,0;1.301,2.7637,0;.7533,-10.2365,0;-.4286,-8.2736,0;4.1973,-4.401,0;4.7711,-1.74,0;4.6513,-.0514,0;1.7756,-4.522,0;

Duplicates CHEMBL5195507_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195507_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195507_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195507_p7.sdf

Formula	C₂₇H₄₀N₇O₄
MW	526.66
InChIKey	JKBRFJJGVJAUKB-RUBYSEKENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	78
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	81
Rotat_Bonds	14
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	11
HB_Donor	7
HB_Acceptor	6
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	1.63
logP	1.3099
PSA	162.47
MR	147.323
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	18.51087
PM7_Total_Energy_ev	-6334.57985
PM7_Electronic_Energy_ev	-72029.26753
PM7_Dipole_Debye	13.29258
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.035
PM7_LUMO_Energy_ev	-2.956
PM7_COSMO_Area_square_ang	448.41
PM7_COSMO_Volue_cubic_ang	655.92
PM7_Electron_Affinity_ev	2.956
PM7_Ionization_Energy_ev	11.035
PM7_Energy_Gap_ev	8.079
PM7_Global_Hardness_ev	4.0395
PM7_Global_Softness_ev	0.24755539051862854
PM7_Chemical_Potential_ev	-6.9955
PM7_Electronigativity_ev	6.9955
PM7_Back_Donation_Energy_ev	-1.009875
PM7_Electrophilicity_ev	6.057311579403391
OPENEYE_Name	(~{S})-[(1~{R},2~{R},3~{R},4~{R})-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,3,4-trihydroxy-cyclopentyl]methyl-[3-[(4-~{tert}-butylphenyl)carbamoylamino]propyl]-methyl-ammonium
SMILES	c1cc(ccc1C(C)(C)C)NC(=O)NCCC[NH+](C)CC2CC(C(C2O)O)(c3ccc4n3ncnc4N)O
Canonical_SMILES	C[N@H+](C[C@H]1C[C@@]([C@@H]([C@@H]1O)O)(O)c1ccc2n1ncnc2N)CCCNC(=O)Nc1ccc(cc1)C(C)(C)C
InChI	1/C27H39N7O4/c1-26(2,3)18-6-8-19(9-7-18)32-25(37)29-12-5-13-33(4)15-17-14-27(38,23(36)22(17)35)21-11-10-20-24(28)30-16-31-34(20)21/h6-11,16-17,22-23,35-36,38H,5,12-15H2,1-4H3,(H2,28,30,31)(H2,29,32,37)/p+1/fC27H40N7O4/h29,32-33H,28H2/q+1
InChI_3D	1S/C27H39N7O4/c1-26(2,3)18-6-8-19(9-7-18)32-25(37)29-12-5-13-33(4)15-17-14-27(38,23(36)22(17)35)21-11-10-20-24(28)30-16-31-34(20)21/h6-11,16-17,22-23,35-36,38H,5,12-15H2,1-4H3,(H2,28,30,31)(H2,29,32,37)/p+1/t17-,22-,23-,27-/m1/s1
AuxInfo	1/1/N:19,20,21,22,24,1,2,3,4,5,6,25,26,14,23,11,15,7,8,9,10,16,17,12,13,27,18,31,33,29,28,32,34,30,36,37,35,38/E:(1,2,3)(6,7)(8,9)/F:m/E:m/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d5;d6;;s9;;;s14;s15;s16;s10s14s17;;;;;s15;;s24;s24;s7s19s20s21;d11;s11d12;s9s10s28;s12;s8s13;s13s25;s22s23s26;d13;s16;s17;s18;s1;s2;s3;s4;s5;s6;s11;s14;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s31;s31;s32;s33;s36;s37;s38;s34;/rC:-1.8598,-11.2335,0;-2.219,-9.5361,0;-.8764,-11.0254,0;-1.2355,-9.328,0;2.6938,1.3168,0;3.2858,.5022,0;-2.5261,-10.4878,0;-.5593,-10.0716,0;1.736,1.0058,0;2.6938,-.3126,0;;.868,1.5137,0;.729,-8.9139,0;2.0242,-1.4696,0;1.9201,-2.4655,0;2.8344,-2.8745,0;3.5064,-2.1279,0;3.0028,-1.2637,0;-3.7115,-9.7164,0;-3.2975,-11.6731,0;-4.4828,-10.9017,0;.3495,-4.0571,0;1.6102,-3.4163,0;.6804,-6.2686,0;.3705,-7.2194,0;.9903,-5.3178,0;-3.5045,-10.6948,0;.868,-.4979,0;0,1.0058,0;1.736,-.0013,0;.868,2.5137,0;.4191,-9.8647,0;.0606,-8.1701,0;1.3002,-4.3671,0;1.7073,-8.7069,0;4.2497,-3.9037,0;4.3138,-1.5379,0;4.6001,-.5487,0;-2.0155,-11.7087,0;-2.5537,-9.1647,0;-.5433,-11.3983,0;-1.082,-8.8522,0;2.8483,1.7923,0;3.7858,.5022,0;-.4327,-.2506,0;1.5242,-1.4694,0;1.9725,-.9722,0;1.431,-2.3615,0;2.5839,-3.3072,0;3.8415,-2.499,0;-3.2223,-9.6129,0;-4.2006,-9.8199,0;-3.8149,-9.2272,0;-3.7867,-11.7766,0;-2.8083,-11.5696,0;-3.194,-12.1623,0;-4.5863,-10.4126,0;-4.3793,-11.3909,0;-4.972,-11.0052,0;.1945,-4.5325,0;-.1259,-3.9022,0;.5044,-3.5818,0;2.0855,-3.5713,0;1.1348,-3.2613,0;.205,-6.1136,0;1.1558,-6.4235,0;.8459,-7.3743,0;-.1049,-7.0644,0;.5149,-5.1629,0;1.4657,-5.4728,0;.435,2.7637,0;1.301,2.7637,0;.7533,-10.2365,0;-.4286,-8.2736,0;4.1973,-4.401,0;4.7711,-1.74,0;4.6513,-.0514,0;1.7756,-4.522,0;
Duplicates	CHEMBL5195507_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195507_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195507_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195507_p7.sdf