CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12696 (10481)

Formula C₂₂H₂₆N₆O₂

MW 406.49

InChIKey GDTQLZHHDRRBEB-FZOBDFPQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.65

logP 3.9765

PSA 100.42

MR 115.569

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 26.89734

PM7_Total_Energy_ev -4759.4757

PM7_Electronic_Energy_ev -40504.84313

PM7_Dipole_Debye 3.45781

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.866

PM7_LUMO_Energy_ev -1.087

PM7_COSMO_Area_square_ang 437.13

PM7_COSMO_Volue_cubic_ang 501.66

PM7_Electron_Affinity_ev 1.087

PM7_Ionization_Energy_ev 8.866

PM7_Energy_Gap_ev 7.779

PM7_Global_Hardness_ev 3.8895

PM7_Global_Softness_ev 0.2571024553284484

PM7_Chemical_Potential_ev -4.9765

PM7_Electronigativity_ev 4.9765

PM7_Back_Donation_Energy_ev -0.972375

PM7_Electrophilicity_ev 3.1836421455199897

OPENEYE_Name 4-[5-(cyclopropylcarbamoyl)-2-methyl-anilino]-5-methyl-~{N}-propyl-pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide

SMILES c1cc(c(cc1C(=O)NC2CC2)Nc3c4c(c(cn4ncn3)C(=O)NCCC)C)C

Canonical_SMILES CCCNC(=O)c1cn2c(c1C)c(ncn2)Nc1cc(ccc1C)C(=O)NC1CC1

InChI 1/C22H26N6O2/c1-4-9-23-22(30)17-11-28-19(14(17)3)20(24-12-25-28)27-18-10-15(6-5-13(18)2)21(29)26-16-7-8-16/h5-6,10-12,16H,4,7-9H2,1-3H3,(H,23,30)(H,26,29)(H,24,25,27)/f/h23,26-27H

InChI_3D 1S/C22H26N6O2/c1-4-9-23-22(30)17-11-28-19(14(17)3)20(24-12-25-28)27-18-10-15(6-5-13(18)2)21(29)26-16-7-8-16/h5-6,10-12,16H,4,7-9H2,1-3H3,(H,23,30)(H,26,29)(H,24,25,27)

AuxInfo 1/1/N:20,18,19,21,2,1,15,16,22,3,4,11,7,8,5,17,6,9,10,12,13,14,28,24,23,27,26,25,29,30/E:(7,8)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;d4;s2;s6;s3d7;d8;;s10;s5;s6;;s15;s15s16;s7;s8;;s20;s21;d11;s11d12;s4s10s23;s9s12;s13s17;s14s22;d13;d14;s1;s2;s3;s4;s11;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s26;s27;s28;/rC:-2.3886,4.3939,0;-1.524,4.8964,0;-1.521,2.8913,0;2.6938,-.3126,0;-2.3915,3.3939,0;3.2858,.5022,0;-.6535,4.3938,0;2.6938,1.3168,0;-.6475,3.3887,0;1.736,1.0058,0;;.868,1.5137,0;-3.2583,2.8951,0;4.2858,.5023,0;-3.7858,.4542,0;-4.7705,.6289,0;-4.1265,1.3964,0;.2111,4.8964,0;3.0029,2.2678,0;7.7859,-.3636,0;6.7859,-.3636,0;5.7859,-.3637,0;.868,-.4979,0;0,1.0058,0;1.736,-.0013,0;.868,2.5137,0;-3.2597,1.8951,0;4.7859,-.3637,0;-4.1236,3.3964,0;4.7857,1.3683,0;-2.8216,4.6439,0;-1.5247,5.3964,0;-1.5224,2.3913,0;2.8483,-.7881,0;-.4327,-.2506,0;-3.7866,-.0458,0;-3.2933,.5401,0;-5.2034,.8791,0;-4.9418,.1592,0;-4.4476,1.7796,0;-.0402,5.3287,0;.6433,5.1477,0;.4623,4.4641,0;2.5273,2.4224,0;3.4784,2.1133,0;3.1574,2.7434,0;7.7858,.1364,0;7.7859,-.8636,0;8.2859,-.3635,0;6.7859,-.8636,0;6.7858,.1364,0;5.7858,.1363,0;5.7859,-.8637,0;1.301,2.7637,0;-2.8271,1.6445,0;4.5359,-.7968,0;

Duplicates DB12696

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12696.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12696.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12696.sdf

Formula	C₂₂H₂₆N₆O₂
MW	406.49
InChIKey	GDTQLZHHDRRBEB-FZOBDFPQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.65
logP	3.9765
PSA	100.42
MR	115.569
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	26.89734
PM7_Total_Energy_ev	-4759.4757
PM7_Electronic_Energy_ev	-40504.84313
PM7_Dipole_Debye	3.45781
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.866
PM7_LUMO_Energy_ev	-1.087
PM7_COSMO_Area_square_ang	437.13
PM7_COSMO_Volue_cubic_ang	501.66
PM7_Electron_Affinity_ev	1.087
PM7_Ionization_Energy_ev	8.866
PM7_Energy_Gap_ev	7.779
PM7_Global_Hardness_ev	3.8895
PM7_Global_Softness_ev	0.2571024553284484
PM7_Chemical_Potential_ev	-4.9765
PM7_Electronigativity_ev	4.9765
PM7_Back_Donation_Energy_ev	-0.972375
PM7_Electrophilicity_ev	3.1836421455199897
OPENEYE_Name	4-[5-(cyclopropylcarbamoyl)-2-methyl-anilino]-5-methyl-~{N}-propyl-pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
SMILES	c1cc(c(cc1C(=O)NC2CC2)Nc3c4c(c(cn4ncn3)C(=O)NCCC)C)C
Canonical_SMILES	CCCNC(=O)c1cn2c(c1C)c(ncn2)Nc1cc(ccc1C)C(=O)NC1CC1
InChI	1/C22H26N6O2/c1-4-9-23-22(30)17-11-28-19(14(17)3)20(24-12-25-28)27-18-10-15(6-5-13(18)2)21(29)26-16-7-8-16/h5-6,10-12,16H,4,7-9H2,1-3H3,(H,23,30)(H,26,29)(H,24,25,27)/f/h23,26-27H
InChI_3D	1S/C22H26N6O2/c1-4-9-23-22(30)17-11-28-19(14(17)3)20(24-12-25-28)27-18-10-15(6-5-13(18)2)21(29)26-16-7-8-16/h5-6,10-12,16H,4,7-9H2,1-3H3,(H,23,30)(H,26,29)(H,24,25,27)
AuxInfo	1/1/N:20,18,19,21,2,1,15,16,22,3,4,11,7,8,5,17,6,9,10,12,13,14,28,24,23,27,26,25,29,30/E:(7,8)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;d4;s2;s6;s3d7;d8;;s10;s5;s6;;s15;s15s16;s7;s8;;s20;s21;d11;s11d12;s4s10s23;s9s12;s13s17;s14s22;d13;d14;s1;s2;s3;s4;s11;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s26;s27;s28;/rC:-2.3886,4.3939,0;-1.524,4.8964,0;-1.521,2.8913,0;2.6938,-.3126,0;-2.3915,3.3939,0;3.2858,.5022,0;-.6535,4.3938,0;2.6938,1.3168,0;-.6475,3.3887,0;1.736,1.0058,0;;.868,1.5137,0;-3.2583,2.8951,0;4.2858,.5023,0;-3.7858,.4542,0;-4.7705,.6289,0;-4.1265,1.3964,0;.2111,4.8964,0;3.0029,2.2678,0;7.7859,-.3636,0;6.7859,-.3636,0;5.7859,-.3637,0;.868,-.4979,0;0,1.0058,0;1.736,-.0013,0;.868,2.5137,0;-3.2597,1.8951,0;4.7859,-.3637,0;-4.1236,3.3964,0;4.7857,1.3683,0;-2.8216,4.6439,0;-1.5247,5.3964,0;-1.5224,2.3913,0;2.8483,-.7881,0;-.4327,-.2506,0;-3.7866,-.0458,0;-3.2933,.5401,0;-5.2034,.8791,0;-4.9418,.1592,0;-4.4476,1.7796,0;-.0402,5.3287,0;.6433,5.1477,0;.4623,4.4641,0;2.5273,2.4224,0;3.4784,2.1133,0;3.1574,2.7434,0;7.7858,.1364,0;7.7859,-.8636,0;8.2859,-.3635,0;6.7859,-.8636,0;6.7858,.1364,0;5.7858,.1363,0;5.7859,-.8637,0;1.301,2.7637,0;-2.8271,1.6445,0;4.5359,-.7968,0;
Duplicates	DB12696
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12696.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12696.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12696.sdf