CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12318_p7 (10074)

Formula C₂₇H₂₈FN₈O₃

MW 531.57

InChIKey LUJZZYWHBDHDQX-JOKCWUSTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 67

Number_Heavy_Atoms 39

Number_Rings 6

Number_Bonds 72

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 11

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 2.26

logP 4.5443

PSA 124.21

MR 148.16

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 175.39962

PM7_Total_Energy_ev -6525.33654

PM7_Electronic_Energy_ev -56872.64186

PM7_Dipole_Debye 46.34318

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.697

PM7_LUMO_Energy_ev -4.323

PM7_COSMO_Area_square_ang 531.17

PM7_COSMO_Volue_cubic_ang 603.93

PM7_Electron_Affinity_ev 4.323

PM7_Ionization_Energy_ev 9.697

PM7_Energy_Gap_ev 5.374

PM7_Global_Hardness_ev 2.687

PM7_Global_Softness_ev 0.3721622627465575

PM7_Chemical_Potential_ev -7.01

PM7_Electronigativity_ev 7.01

PM7_Back_Donation_Energy_ev -0.67175

PM7_Electrophilicity_ev 9.144045403796055

OPENEYE_Name [(3~{S})-morpholin-4-ium-3-yl]methyl ~{N}-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-5-methyl-pyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate

SMILES c1cc(cc(c1)F)Cn2c3ccc(cc3cn2)Nc4c5c(c(cn5ncn4)NC(=O)OCC6COCC[NH2+]6)C

Canonical_SMILES O=C(Nc1cn2c(c1C)c(ncn2)Nc1ccc2c(c1)cnn2Cc1cccc(c1)F)OC[C@@H]1COCC[NH2+]1

InChI 1/C27H27FN8O3/c1-17-23(34-27(37)39-15-22-14-38-8-7-29-22)13-36-25(17)26(30-16-32-36)33-21-5-6-24-19(10-21)11-31-35(24)12-18-3-2-4-20(28)9-18/h2-6,9-11,13,16,22,29H,7-8,12,14-15H2,1H3,(H,34,37)(H,30,32,33)/p+1/fC27H28FN8O3/h29,33-34H/q+1

InChI_3D 1S/C27H27FN8O3/c1-17-23(34-27(37)39-15-22-14-38-8-7-29-22)13-36-25(17)26(30-16-32-36)33-21-5-6-24-19(10-21)11-31-35(24)12-18-3-2-4-20(28)9-18/h2-6,9-11,13,16,22,29H,7-8,12,14-15H2,1H3,(H,34,37)(H,30,32,33)/p+1/t22-/m0/s1

AuxInfo 1/1/N:25,1,2,5,4,3,21,22,7,6,8,26,9,23,27,18,12,11,10,16,14,24,15,13,17,19,20,39,33,30,28,29,34,35,32,31,36,37,38/F:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;;;s6s8;s2d7;;s3d10;s4d6;d9s12;d5s7;d12;;s17;;;s21;;s23;s12;s11;s24;d8;d18;s18d19;s9s17s29;s13s26s28;s21s24;s14s19;s15s20;d20;s22s23;s20s27;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s27;s27;s33;s34;s35;s33;/rC:2.9488,4.9155,0;2.6439,3.9631,0;.868,1.5137,0;0,1.0058,0;3.9317,5.1258,0;.868,-.4979,0;4.2948,3.4293,0;2.6938,-.3126,0;-4.2256,-.674,0;1.736,-.0013,0;3.3119,3.2189,0;-2.8134,-1.4867,0;1.736,1.0058,0;;-3.8147,-1.5935,0;4.6097,4.3838,0;-2.6052,-.5014,0;-2.6111,1.5049,0;-1.732,-.0024,0;-5.3134,-2.4617,0;-10.2715,-3.0353,0;-10.0994,-2.045,0;-8.39,-2.3421,0;-8.5622,-3.3325,0;-2.1432,-2.2289,0;3.0029,2.2678,0;-6.8122,-3.3299,0;3.2858,.5022,0;-3.4756,1.0009,0;-1.7393,1.0032,0;-3.4781,.0009,0;2.6938,1.3168,0;-9.5021,-3.674,0;-.8653,-.5012,0;-4.3134,-2.4602,0;-5.8147,-1.5964,0;-9.1578,-1.6933,0;-5.8122,-3.3284,0;5.5876,4.5931,0;2.6131,5.2861,0;2.1549,3.8584,0;.868,2.0137,0;-.4337,1.2545,0;4.0841,5.602,0;.8677,-.9979,0;4.6288,3.0572,0;2.8483,-.7881,0;-4.7148,-.5707,0;-2.6125,2.0049,0;-10.5196,-3.4694,0;-10.742,-2.8659,0;-10.5994,-2.0472,0;-10.1893,-1.5531,0;-8.1394,-1.9095,0;-7.9201,-2.5129,0;-8.4751,-3.8248,0;-2.5144,-2.564,0;-1.7721,-1.8938,0;-1.8082,-2.6,0;3.4784,2.1133,0;2.5273,2.4224,0;-6.8129,-2.8299,0;-6.8114,-3.8299,0;-9.2514,-4.1067,0;-.8646,-1.0012,0;-4.0628,-2.8929,0;-9.884,-3.9967,0;

Duplicates DB12318_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12318_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12318_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12318_p7.sdf

Formula	C₂₇H₂₈FN₈O₃
MW	531.57
InChIKey	LUJZZYWHBDHDQX-JOKCWUSTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	67
Number_Heavy_Atoms	39
Number_Rings	6
Number_Bonds	72
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	11
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	2.26
logP	4.5443
PSA	124.21
MR	148.16
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	175.39962
PM7_Total_Energy_ev	-6525.33654
PM7_Electronic_Energy_ev	-56872.64186
PM7_Dipole_Debye	46.34318
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.697
PM7_LUMO_Energy_ev	-4.323
PM7_COSMO_Area_square_ang	531.17
PM7_COSMO_Volue_cubic_ang	603.93
PM7_Electron_Affinity_ev	4.323
PM7_Ionization_Energy_ev	9.697
PM7_Energy_Gap_ev	5.374
PM7_Global_Hardness_ev	2.687
PM7_Global_Softness_ev	0.3721622627465575
PM7_Chemical_Potential_ev	-7.01
PM7_Electronigativity_ev	7.01
PM7_Back_Donation_Energy_ev	-0.67175
PM7_Electrophilicity_ev	9.144045403796055
OPENEYE_Name	[(3~{S})-morpholin-4-ium-3-yl]methyl ~{N}-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-5-methyl-pyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate
SMILES	c1cc(cc(c1)F)Cn2c3ccc(cc3cn2)Nc4c5c(c(cn5ncn4)NC(=O)OCC6COCC[NH2+]6)C
Canonical_SMILES	O=C(Nc1cn2c(c1C)c(ncn2)Nc1ccc2c(c1)cnn2Cc1cccc(c1)F)OC[C@@H]1COCC[NH2+]1
InChI	1/C27H27FN8O3/c1-17-23(34-27(37)39-15-22-14-38-8-7-29-22)13-36-25(17)26(30-16-32-36)33-21-5-6-24-19(10-21)11-31-35(24)12-18-3-2-4-20(28)9-18/h2-6,9-11,13,16,22,29H,7-8,12,14-15H2,1H3,(H,34,37)(H,30,32,33)/p+1/fC27H28FN8O3/h29,33-34H/q+1
InChI_3D	1S/C27H27FN8O3/c1-17-23(34-27(37)39-15-22-14-38-8-7-29-22)13-36-25(17)26(30-16-32-36)33-21-5-6-24-19(10-21)11-31-35(24)12-18-3-2-4-20(28)9-18/h2-6,9-11,13,16,22,29H,7-8,12,14-15H2,1H3,(H,34,37)(H,30,32,33)/p+1/t22-/m0/s1
AuxInfo	1/1/N:25,1,2,5,4,3,21,22,7,6,8,26,9,23,27,18,12,11,10,16,14,24,15,13,17,19,20,39,33,30,28,29,34,35,32,31,36,37,38/F:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;;;s6s8;s2d7;;s3d10;s4d6;d9s12;d5s7;d12;;s17;;;s21;;s23;s12;s11;s24;d8;d18;s18d19;s9s17s29;s13s26s28;s21s24;s14s19;s15s20;d20;s22s23;s20s27;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s27;s27;s33;s34;s35;s33;/rC:2.9488,4.9155,0;2.6439,3.9631,0;.868,1.5137,0;0,1.0058,0;3.9317,5.1258,0;.868,-.4979,0;4.2948,3.4293,0;2.6938,-.3126,0;-4.2256,-.674,0;1.736,-.0013,0;3.3119,3.2189,0;-2.8134,-1.4867,0;1.736,1.0058,0;;-3.8147,-1.5935,0;4.6097,4.3838,0;-2.6052,-.5014,0;-2.6111,1.5049,0;-1.732,-.0024,0;-5.3134,-2.4617,0;-10.2715,-3.0353,0;-10.0994,-2.045,0;-8.39,-2.3421,0;-8.5622,-3.3325,0;-2.1432,-2.2289,0;3.0029,2.2678,0;-6.8122,-3.3299,0;3.2858,.5022,0;-3.4756,1.0009,0;-1.7393,1.0032,0;-3.4781,.0009,0;2.6938,1.3168,0;-9.5021,-3.674,0;-.8653,-.5012,0;-4.3134,-2.4602,0;-5.8147,-1.5964,0;-9.1578,-1.6933,0;-5.8122,-3.3284,0;5.5876,4.5931,0;2.6131,5.2861,0;2.1549,3.8584,0;.868,2.0137,0;-.4337,1.2545,0;4.0841,5.602,0;.8677,-.9979,0;4.6288,3.0572,0;2.8483,-.7881,0;-4.7148,-.5707,0;-2.6125,2.0049,0;-10.5196,-3.4694,0;-10.742,-2.8659,0;-10.5994,-2.0472,0;-10.1893,-1.5531,0;-8.1394,-1.9095,0;-7.9201,-2.5129,0;-8.4751,-3.8248,0;-2.5144,-2.564,0;-1.7721,-1.8938,0;-1.8082,-2.6,0;3.4784,2.1133,0;2.5273,2.4224,0;-6.8129,-2.8299,0;-6.8114,-3.8299,0;-9.2514,-4.1067,0;-.8646,-1.0012,0;-4.0628,-2.8929,0;-9.884,-3.9967,0;
Duplicates	DB12318_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12318_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12318_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12318_p7.sdf