CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11665_p0 (9364)

Formula C₁₉H₂₄N₆O₂

MW 368.44

InChIKey CSGQVNMSRKWUSH-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.38

logP 2.0866

PSA 100.94

MR 106.59

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 26.24701

PM7_Total_Energy_ev -4363.38892

PM7_Electronic_Energy_ev -37732.61221

PM7_Dipole_Debye 2.1402

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.544

PM7_LUMO_Energy_ev -0.711

PM7_COSMO_Area_square_ang 366.85

PM7_COSMO_Volue_cubic_ang 440.87

PM7_Electron_Affinity_ev 0.711

PM7_Ionization_Energy_ev 8.544

PM7_Energy_Gap_ev 7.833

PM7_Global_Hardness_ev 3.9165

PM7_Global_Softness_ev 0.25533001404315075

PM7_Chemical_Potential_ev -4.6275

PM7_Electronigativity_ev 4.6275

PM7_Back_Donation_Energy_ev -0.979125

PM7_Electrophilicity_ev 2.733787342014554

OPENEYE_Name (1~{S},3~{R},4~{R})-4-amino-1-[[4-(3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol

SMILES c1cc(cc(c1)OC)Nc2c3c(ccn3ncn2)CN4CCC(C(C4)O)N

Canonical_SMILES COc1cccc(c1)Nc1ncnn2c1c(cc2)CN1CC[C@H]([C@@H](C1)O)N

InChI 1/C19H24N6O2/c1-27-15-4-2-3-14(9-15)23-19-18-13(5-8-25(18)22-12-21-19)10-24-7-6-16(20)17(26)11-24/h2-5,8-9,12,16-17,26H,6-7,10-11,20H2,1H3,(H,21,22,23)/f/h23H

InChI_3D 1S/C19H24N6O2/c1-27-15-4-2-3-14(9-15)23-19-18-13(5-8-25(18)22-12-21-19)10-24-7-6-16(20)17(26)11-24/h2-5,8-9,12,16-17,26H,6-7,10-11,20H2,1H3,(H,21,22,23)/t16-,17-/m1/s1

AuxInfo 1/1/N:18,1,2,3,4,13,14,6,5,19,15,11,7,8,9,16,17,10,12,24,21,20,25,23,22,26,27/F:m/rA:51cCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s4;s2d5;d3s5;d7;;s10;;s13;;s13;s15s16;;s7;d11;s11d12;s6s10s20;s14s15s19;s16;s8s12;s17;s9s18;s1;s2;s3;s4;s5;s6;s11;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s24;s24;s25;s26;/rC:-.8633,4.5175,0;.0005,4.0137,0;-1.7346,4.0162,0;3.2858,.5022,0;-.8693,2.5124,0;2.6938,-.3126,0;2.6938,1.3168,0;.002,3.0137,0;-1.742,3.0111,0;1.736,1.0058,0;;.868,1.5137,0;4.6045,4.3896,0;4.2938,3.4336,0;2.6438,3.9698,0;3.9332,5.1309,0;2.9544,4.9258,0;-2.6102,1.5123,0;3.0029,2.2678,0;.868,-.4979,0;0,1.0058,0;1.736,-.0013,0;3.3119,3.2189,0;3.2793,6.7541,0;.868,2.5137,0;1.2217,5.1711,0;-2.6087,2.5123,0;-.8619,5.0175,0;.4339,4.2631,0;-2.1665,4.2681,0;3.7858,.5022,0;-.8685,2.0124,0;2.8483,-.7881,0;-.4327,-.2506,0;4.9116,4.7842,0;5.0462,4.1553,0;4.7891,3.365,0;4.3132,2.934,0;2.3344,3.5771,0;2.2028,4.2055,0;4.357,5.3962,0;2.938,5.4256,0;-2.1102,1.5116,0;-3.1102,1.513,0;-2.6109,1.0123,0;2.5273,2.4224,0;3.4784,2.1133,0;2.7842,6.8242,0;3.5875,7.1478,0;1.301,2.7637,0;1.0349,5.6349,0;

Duplicates DB11665_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11665_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11665_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11665_p0.sdf

Formula	C₁₉H₂₄N₆O₂
MW	368.44
InChIKey	CSGQVNMSRKWUSH-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.38
logP	2.0866
PSA	100.94
MR	106.59
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	26.24701
PM7_Total_Energy_ev	-4363.38892
PM7_Electronic_Energy_ev	-37732.61221
PM7_Dipole_Debye	2.1402
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.544
PM7_LUMO_Energy_ev	-0.711
PM7_COSMO_Area_square_ang	366.85
PM7_COSMO_Volue_cubic_ang	440.87
PM7_Electron_Affinity_ev	0.711
PM7_Ionization_Energy_ev	8.544
PM7_Energy_Gap_ev	7.833
PM7_Global_Hardness_ev	3.9165
PM7_Global_Softness_ev	0.25533001404315075
PM7_Chemical_Potential_ev	-4.6275
PM7_Electronigativity_ev	4.6275
PM7_Back_Donation_Energy_ev	-0.979125
PM7_Electrophilicity_ev	2.733787342014554
OPENEYE_Name	(1~{S},3~{R},4~{R})-4-amino-1-[[4-(3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol
SMILES	c1cc(cc(c1)OC)Nc2c3c(ccn3ncn2)CN4CCC(C(C4)O)N
Canonical_SMILES	COc1cccc(c1)Nc1ncnn2c1c(cc2)CN1CC[C@H]([C@@H](C1)O)N
InChI	1/C19H24N6O2/c1-27-15-4-2-3-14(9-15)23-19-18-13(5-8-25(18)22-12-21-19)10-24-7-6-16(20)17(26)11-24/h2-5,8-9,12,16-17,26H,6-7,10-11,20H2,1H3,(H,21,22,23)/f/h23H
InChI_3D	1S/C19H24N6O2/c1-27-15-4-2-3-14(9-15)23-19-18-13(5-8-25(18)22-12-21-19)10-24-7-6-16(20)17(26)11-24/h2-5,8-9,12,16-17,26H,6-7,10-11,20H2,1H3,(H,21,22,23)/t16-,17-/m1/s1
AuxInfo	1/1/N:18,1,2,3,4,13,14,6,5,19,15,11,7,8,9,16,17,10,12,24,21,20,25,23,22,26,27/F:m/rA:51cCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s4;s2d5;d3s5;d7;;s10;;s13;;s13;s15s16;;s7;d11;s11d12;s6s10s20;s14s15s19;s16;s8s12;s17;s9s18;s1;s2;s3;s4;s5;s6;s11;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s24;s24;s25;s26;/rC:-.8633,4.5175,0;.0005,4.0137,0;-1.7346,4.0162,0;3.2858,.5022,0;-.8693,2.5124,0;2.6938,-.3126,0;2.6938,1.3168,0;.002,3.0137,0;-1.742,3.0111,0;1.736,1.0058,0;;.868,1.5137,0;4.6045,4.3896,0;4.2938,3.4336,0;2.6438,3.9698,0;3.9332,5.1309,0;2.9544,4.9258,0;-2.6102,1.5123,0;3.0029,2.2678,0;.868,-.4979,0;0,1.0058,0;1.736,-.0013,0;3.3119,3.2189,0;3.2793,6.7541,0;.868,2.5137,0;1.2217,5.1711,0;-2.6087,2.5123,0;-.8619,5.0175,0;.4339,4.2631,0;-2.1665,4.2681,0;3.7858,.5022,0;-.8685,2.0124,0;2.8483,-.7881,0;-.4327,-.2506,0;4.9116,4.7842,0;5.0462,4.1553,0;4.7891,3.365,0;4.3132,2.934,0;2.3344,3.5771,0;2.2028,4.2055,0;4.357,5.3962,0;2.938,5.4256,0;-2.1102,1.5116,0;-3.1102,1.513,0;-2.6109,1.0123,0;2.5273,2.4224,0;3.4784,2.1133,0;2.7842,6.8242,0;3.5875,7.1478,0;1.301,2.7637,0;1.0349,5.6349,0;
Duplicates	DB11665_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11665_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11665_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11665_p0.sdf