CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06940 (6270)

Formula C₁₉H₂₂N₆O₃

MW 382.42

InChIKey ZZTMFGIGOADCFX-DEQWKVSHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.86

logP 2.9854

PSA 109.65

MR 104.347

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 7.41032

PM7_Total_Energy_ev -4631.30639

PM7_Electronic_Energy_ev -36929.39998

PM7_Dipole_Debye 4.17512

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.874

PM7_LUMO_Energy_ev -1.107

PM7_COSMO_Area_square_ang 402.89

PM7_COSMO_Volue_cubic_ang 450.67

PM7_Electron_Affinity_ev 1.107

PM7_Ionization_Energy_ev 8.874

PM7_Energy_Gap_ev 7.767

PM7_Global_Hardness_ev 3.8835

PM7_Global_Softness_ev 0.25749967812540236

PM7_Chemical_Potential_ev -4.9905

PM7_Electronigativity_ev 4.9905

PM7_Back_Donation_Energy_ev -0.970875

PM7_Electrophilicity_ev 3.2065263615295483

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

SMILES c1cc(c(cc1C(=O)NOC)Nc2c3c(c(cn3ncn2)C(=O)NCC)C)C

Canonical_SMILES CCNC(=O)c1cn2c(c1C)c(ncn2)Nc1cc(ccc1C)C(=O)NOC

InChI 1/C19H22N6O3/c1-5-20-19(27)14-9-25-16(12(14)3)17(21-10-22-25)23-15-8-13(7-6-11(15)2)18(26)24-28-4/h6-10H,5H2,1-4H3,(H,20,27)(H,24,26)(H,21,22,23)/f/h20,23-24H

InChI_3D 1S/C19H22N6O3/c1-5-20-19(27)14-9-25-16(12(14)3)17(21-10-22-25)23-15-8-13(7-6-11(15)2)18(26)24-28-4/h6-10H,5H2,1-4H3,(H,20,27)(H,24,26)(H,21,22,23)

AuxInfo 1/1/N:17,15,16,18,19,2,1,3,4,11,7,8,5,6,9,10,12,13,14,24,21,20,23,25,22,26,27,28/F:m/rA:50nCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;d4;s2;s6;s3d7;d8;;s10;s5;s6;s7;s8;;;s17;d11;s11d12;s4s10s20;s9s12;s14s19;s13;d13;d14;s18s25;s1;s2;s3;s4;s11;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s23;s24;s25;/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;.2111,4.8964,0;3.0029,2.2678,0;6.7857,1.3684,0;-4.9918,1.8976,0;5.7857,1.3684,0;.868,-.4979,0;0,1.0058,0;1.736,-.0013,0;.868,2.5137,0;4.7857,1.3683,0;-3.2597,1.8951,0;-4.1236,3.3964,0;4.7859,-.3637,0;-4.1265,1.3964,0;-2.8216,4.6439,0;-1.5247,5.3964,0;-1.5224,2.3913,0;2.8483,-.7881,0;-.4327,-.2506,0;-.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;6.7858,.8684,0;6.7857,1.8684,0;7.2857,1.3685,0;-4.7411,2.3303,0;-5.2424,1.465,0;-5.4244,2.1483,0;5.7858,.8684,0;5.7857,1.8684,0;1.301,2.7637,0;4.5357,1.8013,0;-2.8271,1.6445,0;

Duplicates DB06940

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06940.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06940.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06940.sdf

Formula	C₁₉H₂₂N₆O₃
MW	382.42
InChIKey	ZZTMFGIGOADCFX-DEQWKVSHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.86
logP	2.9854
PSA	109.65
MR	104.347
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	7.41032
PM7_Total_Energy_ev	-4631.30639
PM7_Electronic_Energy_ev	-36929.39998
PM7_Dipole_Debye	4.17512
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.874
PM7_LUMO_Energy_ev	-1.107
PM7_COSMO_Area_square_ang	402.89
PM7_COSMO_Volue_cubic_ang	450.67
PM7_Electron_Affinity_ev	1.107
PM7_Ionization_Energy_ev	8.874
PM7_Energy_Gap_ev	7.767
PM7_Global_Hardness_ev	3.8835
PM7_Global_Softness_ev	0.25749967812540236
PM7_Chemical_Potential_ev	-4.9905
PM7_Electronigativity_ev	4.9905
PM7_Back_Donation_Energy_ev	-0.970875
PM7_Electrophilicity_ev	3.2065263615295483
OPENEYE_Name	~{N}-ethyl-4-[5-(methoxycarbamoyl)-2-methyl-anilino]-5-methyl-pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
SMILES	c1cc(c(cc1C(=O)NOC)Nc2c3c(c(cn3ncn2)C(=O)NCC)C)C
Canonical_SMILES	CCNC(=O)c1cn2c(c1C)c(ncn2)Nc1cc(ccc1C)C(=O)NOC
InChI	1/C19H22N6O3/c1-5-20-19(27)14-9-25-16(12(14)3)17(21-10-22-25)23-15-8-13(7-6-11(15)2)18(26)24-28-4/h6-10H,5H2,1-4H3,(H,20,27)(H,24,26)(H,21,22,23)/f/h20,23-24H
InChI_3D	1S/C19H22N6O3/c1-5-20-19(27)14-9-25-16(12(14)3)17(21-10-22-25)23-15-8-13(7-6-11(15)2)18(26)24-28-4/h6-10H,5H2,1-4H3,(H,20,27)(H,24,26)(H,21,22,23)
AuxInfo	1/1/N:17,15,16,18,19,2,1,3,4,11,7,8,5,6,9,10,12,13,14,24,21,20,23,25,22,26,27,28/F:m/rA:50nCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;d4;s2;s6;s3d7;d8;;s10;s5;s6;s7;s8;;;s17;d11;s11d12;s4s10s20;s9s12;s14s19;s13;d13;d14;s18s25;s1;s2;s3;s4;s11;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s23;s24;s25;/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;.2111,4.8964,0;3.0029,2.2678,0;6.7857,1.3684,0;-4.9918,1.8976,0;5.7857,1.3684,0;.868,-.4979,0;0,1.0058,0;1.736,-.0013,0;.868,2.5137,0;4.7857,1.3683,0;-3.2597,1.8951,0;-4.1236,3.3964,0;4.7859,-.3637,0;-4.1265,1.3964,0;-2.8216,4.6439,0;-1.5247,5.3964,0;-1.5224,2.3913,0;2.8483,-.7881,0;-.4327,-.2506,0;-.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;6.7858,.8684,0;6.7857,1.8684,0;7.2857,1.3685,0;-4.7411,2.3303,0;-5.2424,1.465,0;-5.4244,2.1483,0;5.7858,.8684,0;5.7857,1.8684,0;1.301,2.7637,0;4.5357,1.8013,0;-2.8271,1.6445,0;
Duplicates	DB06940
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06940.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06940.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06940.sdf