CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191411_p7 (2533729)

Formula C₂₇H₄₀N₇O₃

MW 510.66

InChIKey RFGUNGMQLCSOBC-IXNYXPFBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 77

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 80

Rotat_Bonds 13

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 10

HB_Donor 6

HB_Acceptor 5

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 2.05

logP 2.2059

PSA 142.24

MR 146.278

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 63.49295

PM7_Total_Energy_ev -6039.51028

PM7_Electronic_Energy_ev -64943.68091

PM7_Dipole_Debye 12.83494

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.937

PM7_LUMO_Energy_ev -2.842

PM7_COSMO_Area_square_ang 474.08

PM7_COSMO_Volue_cubic_ang 644.62

PM7_Electron_Affinity_ev 2.842

PM7_Ionization_Energy_ev 10.937

PM7_Energy_Gap_ev 8.095

PM7_Global_Hardness_ev 4.0475

PM7_Global_Softness_ev 0.24706609017912293

PM7_Chemical_Potential_ev -6.8895

PM7_Electronigativity_ev 6.8895

PM7_Back_Donation_Energy_ev -1.011875

PM7_Electrophilicity_ev 5.863521957998764

OPENEYE_Name (~{S})-[(1~{R},2~{R},3~{S},4~{S})-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,3-dihydroxy-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

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

InChI 1/C27H39N7O3/c1-27(2,3)18-6-8-19(9-7-18)32-26(37)29-12-5-13-33(4)15-17-14-20(24(36)23(17)35)21-10-11-22-25(28)30-16-31-34(21)22/h6-11,16-17,20,23-24,35-36H,5,12-15H2,1-4H3,(H2,28,30,31)(H2,29,32,37)/p+1/fC27H40N7O3/h29,32-33H,28H2/q+1

InChI_3D 1S/C27H39N7O3/c1-27(2,3)18-6-8-19(9-7-18)32-26(37)29-12-5-13-33(4)15-17-14-20(24(36)23(17)35)21-10-11-22-25(28)30-16-31-34(21)22/h6-11,16-17,20,23-24,35-36H,5,12-15H2,1-4H3,(H2,28,30,31)(H2,29,32,37)/p+1/t17-,20+,23-,24+/m1/s1

AuxInfo 1/1/N:19,20,21,22,24,1,2,3,4,6,5,25,26,14,23,11,16,7,8,15,10,9,18,17,12,13,27,31,33,29,28,32,34,30,37,36,35/E:(1,2,3)(6,7)(8,9)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d5;d6;;s9;;;s10s14;s14;s15;s16s17;;;;;s16;;s24;s24;s7s19s20s21;d11;s11d12;s9s10s28;s12;s8s13;s13s25;s22s23s26;d13;s17;s18;s1;s2;s3;s4;s5;s6;s11;s14;s14;s15;s16;s17;s18;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;s34;/rC:12.897,-7.5082,0;12.1912,-5.9232,0;11.9788,-7.9171,0;11.273,-6.3322,0;2.6938,1.3168,0;3.2858,.5022,0;12.9986,-6.5133,0;11.1621,-7.3312,0;1.736,1.0058,0;2.6938,-.3126,0;;.868,1.5137,0;9.4395,-7.1502,0;3.7342,-2.8451,0;3.2345,-1.977,0;3.0648,-3.5899,0;2.2521,-2.1864,0;2.1519,-3.1816,0;14.1904,-4.8879,0;15.004,-6.7149,0;15.5108,-5.3946,0;4.702,-6.0152,0;4.4807,-4.6184,0;6.9078,-6.3816,0;7.7169,-6.9693,0;6.0988,-5.7939,0;14.5972,-5.8014,0;.868,-.4979,0;0,1.0058,0;1.736,-.0013,0;.868,2.5137,0;10.2485,-7.738,0;8.526,-7.5571,0;5.2897,-5.2062,0;9.5439,-6.1557,0;.5021,-2.1919,0;1.6117,-4.8461,0;13.302,-7.8015,0;12.2442,-5.426,0;11.928,-8.4145,0;10.8693,-6.0371,0;2.8483,1.7923,0;3.7858,.5022,0;-.4327,-.2506,0;4.1388,-2.5514,0;4.0688,-3.2166,0;3.6914,-1.7739,0;2.8145,-4.0227,0;2.1989,-1.6892,0;1.6626,-3.0788,0;13.7337,-5.0913,0;14.6472,-4.6845,0;13.987,-4.4311,0;15.4608,-6.5115,0;14.5473,-6.9183,0;15.2075,-7.1717,0;15.3074,-4.9379,0;15.7142,-5.8514,0;15.9675,-5.1912,0;5.1065,-6.3091,0;4.2975,-5.7214,0;4.4081,-6.4197,0;4.7745,-4.2139,0;4.1868,-5.023,0;6.614,-6.7861,0;7.2017,-5.9771,0;8.0108,-6.5648,0;7.423,-7.3739,0;5.8049,-6.1984,0;6.3927,-5.3893,0;.435,2.7637,0;1.301,2.7637,0;10.1963,-8.2352,0;8.4737,-8.0543,0;.2535,-2.6256,0;1.1227,-4.9503,0;5.5836,-4.8016,0;

Duplicates CHEMBL5191411_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191411_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191411_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191411_p7.sdf

Formula	C₂₇H₄₀N₇O₃
MW	510.66
InChIKey	RFGUNGMQLCSOBC-IXNYXPFBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	77
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	80
Rotat_Bonds	13
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	10
HB_Donor	6
HB_Acceptor	5
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	2.05
logP	2.2059
PSA	142.24
MR	146.278
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	63.49295
PM7_Total_Energy_ev	-6039.51028
PM7_Electronic_Energy_ev	-64943.68091
PM7_Dipole_Debye	12.83494
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.937
PM7_LUMO_Energy_ev	-2.842
PM7_COSMO_Area_square_ang	474.08
PM7_COSMO_Volue_cubic_ang	644.62
PM7_Electron_Affinity_ev	2.842
PM7_Ionization_Energy_ev	10.937
PM7_Energy_Gap_ev	8.095
PM7_Global_Hardness_ev	4.0475
PM7_Global_Softness_ev	0.24706609017912293
PM7_Chemical_Potential_ev	-6.8895
PM7_Electronigativity_ev	6.8895
PM7_Back_Donation_Energy_ev	-1.011875
PM7_Electrophilicity_ev	5.863521957998764
OPENEYE_Name	(~{S})-[(1~{R},2~{R},3~{S},4~{S})-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,3-dihydroxy-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
Canonical_SMILES	C[N@H+](C[C@H]1C[C@H]([C@@H]([C@@H]1O)O)c1ccc2n1ncnc2N)CCCNC(=O)Nc1ccc(cc1)C(C)(C)C
InChI	1/C27H39N7O3/c1-27(2,3)18-6-8-19(9-7-18)32-26(37)29-12-5-13-33(4)15-17-14-20(24(36)23(17)35)21-10-11-22-25(28)30-16-31-34(21)22/h6-11,16-17,20,23-24,35-36H,5,12-15H2,1-4H3,(H2,28,30,31)(H2,29,32,37)/p+1/fC27H40N7O3/h29,32-33H,28H2/q+1
InChI_3D	1S/C27H39N7O3/c1-27(2,3)18-6-8-19(9-7-18)32-26(37)29-12-5-13-33(4)15-17-14-20(24(36)23(17)35)21-10-11-22-25(28)30-16-31-34(21)22/h6-11,16-17,20,23-24,35-36H,5,12-15H2,1-4H3,(H2,28,30,31)(H2,29,32,37)/p+1/t17-,20+,23-,24+/m1/s1
AuxInfo	1/1/N:19,20,21,22,24,1,2,3,4,6,5,25,26,14,23,11,16,7,8,15,10,9,18,17,12,13,27,31,33,29,28,32,34,30,37,36,35/E:(1,2,3)(6,7)(8,9)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d5;d6;;s9;;;s10s14;s14;s15;s16s17;;;;;s16;;s24;s24;s7s19s20s21;d11;s11d12;s9s10s28;s12;s8s13;s13s25;s22s23s26;d13;s17;s18;s1;s2;s3;s4;s5;s6;s11;s14;s14;s15;s16;s17;s18;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;s34;/rC:12.897,-7.5082,0;12.1912,-5.9232,0;11.9788,-7.9171,0;11.273,-6.3322,0;2.6938,1.3168,0;3.2858,.5022,0;12.9986,-6.5133,0;11.1621,-7.3312,0;1.736,1.0058,0;2.6938,-.3126,0;;.868,1.5137,0;9.4395,-7.1502,0;3.7342,-2.8451,0;3.2345,-1.977,0;3.0648,-3.5899,0;2.2521,-2.1864,0;2.1519,-3.1816,0;14.1904,-4.8879,0;15.004,-6.7149,0;15.5108,-5.3946,0;4.702,-6.0152,0;4.4807,-4.6184,0;6.9078,-6.3816,0;7.7169,-6.9693,0;6.0988,-5.7939,0;14.5972,-5.8014,0;.868,-.4979,0;0,1.0058,0;1.736,-.0013,0;.868,2.5137,0;10.2485,-7.738,0;8.526,-7.5571,0;5.2897,-5.2062,0;9.5439,-6.1557,0;.5021,-2.1919,0;1.6117,-4.8461,0;13.302,-7.8015,0;12.2442,-5.426,0;11.928,-8.4145,0;10.8693,-6.0371,0;2.8483,1.7923,0;3.7858,.5022,0;-.4327,-.2506,0;4.1388,-2.5514,0;4.0688,-3.2166,0;3.6914,-1.7739,0;2.8145,-4.0227,0;2.1989,-1.6892,0;1.6626,-3.0788,0;13.7337,-5.0913,0;14.6472,-4.6845,0;13.987,-4.4311,0;15.4608,-6.5115,0;14.5473,-6.9183,0;15.2075,-7.1717,0;15.3074,-4.9379,0;15.7142,-5.8514,0;15.9675,-5.1912,0;5.1065,-6.3091,0;4.2975,-5.7214,0;4.4081,-6.4197,0;4.7745,-4.2139,0;4.1868,-5.023,0;6.614,-6.7861,0;7.2017,-5.9771,0;8.0108,-6.5648,0;7.423,-7.3739,0;5.8049,-6.1984,0;6.3927,-5.3893,0;.435,2.7637,0;1.301,2.7637,0;10.1963,-8.2352,0;8.4737,-8.0543,0;.2535,-2.6256,0;1.1227,-4.9503,0;5.5836,-4.8016,0;
Duplicates	CHEMBL5191411_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191411_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191411_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191411_p7.sdf