CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03878 (4171)

Formula C₂₂H₁₈N₆O

MW 382.42

InChIKey YWQVBESSYLICRX-SKKVRFOWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.14

logP 4.3839

PSA 92.69

MR 111.782

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 96.10417

PM7_Total_Energy_ev -4356.42694

PM7_Electronic_Energy_ev -35868.69028

PM7_Dipole_Debye 3.57417

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.577

PM7_LUMO_Energy_ev -1.011

PM7_COSMO_Area_square_ang 393.1

PM7_COSMO_Volue_cubic_ang 451.73

PM7_Electron_Affinity_ev 1.011

PM7_Ionization_Energy_ev 8.577

PM7_Energy_Gap_ev 7.566

PM7_Global_Hardness_ev 3.783

PM7_Global_Softness_ev 0.26434047052603754

PM7_Chemical_Potential_ev -4.794

PM7_Electronigativity_ev 4.794

PM7_Back_Donation_Energy_ev -0.94575

PM7_Electrophilicity_ev 3.037593973037272

OPENEYE_Name ~{N}-[4-methyl-3-[[4-(3-pyridyl)pyrimidin-2-yl]amino]phenyl]pyridine-3-carboxamide

SMILES c1cc(cnc1)c2ccnc(n2)Nc3cc(ccc3C)NC(=O)c4cccnc4

Canonical_SMILES O=C(c1cccnc1)Nc1ccc(c(c1)Nc1nccc(n1)c1cccnc1)C

InChI 1/C22H18N6O/c1-15-6-7-18(26-21(29)17-5-3-10-24-14-17)12-20(15)28-22-25-11-8-19(27-22)16-4-2-9-23-13-16/h2-14H,1H3,(H,26,29)(H,25,27,28)/f/h26,28H

InChI_3D 1S/C22H18N6O/c1-15-6-7-18(26-21(29)17-5-3-10-24-14-17)12-20(15)28-22-25-11-8-19(27-22)16-4-2-9-23-13-16/h2-14H,1H3,(H,26,29)(H,25,27,28)

AuxInfo 1/1/N:22,1,2,3,4,5,6,7,9,10,11,8,12,13,16,14,15,17,19,18,21,20,23,24,25,28,26,27,29/F:m/rA:47nCCCCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;d5;;;s1;s2;d7;;;s3d12;s4d13;s5;s6d8;s8d16;s7s14;;s15;s16;d9s12;d10s13;s11d20;d19s20;s18s20;s17s21;d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s22;s27;s28;/rC:-.8675,.4975,0;.8647,6.5103,0;;1.7286,6.0065,0;5.1971,3.009,0;4.3288,3.5052,0;1.7286,-1.0037,0;3.4635,2.0013,0;-.8675,1.5027,0;-.0065,6.009,0;2.5983,-1.5076,0;.8675,1.5027,0;.8588,4.5052,0;.8675,.4975,0;1.73,5.0065,0;5.1985,2.0038,0;3.4621,3.0065,0;4.3317,1.4948,0;1.7328,-.0038,0;3.4679,-.0064,0;2.5961,4.5065,0;6.0667,1.5076,0;0,2.0104,0;-.0139,5.0039,0;3.4722,-1.0114,0;2.5982,.4974,0;4.3332,.4948,0;2.596,3.5065,0;3.4621,5.0065,0;-1.3001,.2469,0;.8662,7.0103,0;0,-.5,0;2.162,6.2559,0;5.6293,3.2602,0;4.3281,4.0052,0;1.2949,-1.2525,0;3.0301,1.7519,0;-1.3012,1.7514,0;-.4384,6.2609,0;2.5961,-2.0075,0;1.3012,1.7514,0;.8595,4.0052,0;6.3148,1.9417,0;5.8186,1.0735,0;6.5008,1.2595,0;4.7666,.2454,0;2.163,3.2565,0;

Duplicates DB03878

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03878.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03878.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03878.sdf

Formula	C₂₂H₁₈N₆O
MW	382.42
InChIKey	YWQVBESSYLICRX-SKKVRFOWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.14
logP	4.3839
PSA	92.69
MR	111.782
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	96.10417
PM7_Total_Energy_ev	-4356.42694
PM7_Electronic_Energy_ev	-35868.69028
PM7_Dipole_Debye	3.57417
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.577
PM7_LUMO_Energy_ev	-1.011
PM7_COSMO_Area_square_ang	393.1
PM7_COSMO_Volue_cubic_ang	451.73
PM7_Electron_Affinity_ev	1.011
PM7_Ionization_Energy_ev	8.577
PM7_Energy_Gap_ev	7.566
PM7_Global_Hardness_ev	3.783
PM7_Global_Softness_ev	0.26434047052603754
PM7_Chemical_Potential_ev	-4.794
PM7_Electronigativity_ev	4.794
PM7_Back_Donation_Energy_ev	-0.94575
PM7_Electrophilicity_ev	3.037593973037272
OPENEYE_Name	~{N}-[4-methyl-3-[[4-(3-pyridyl)pyrimidin-2-yl]amino]phenyl]pyridine-3-carboxamide
SMILES	c1cc(cnc1)c2ccnc(n2)Nc3cc(ccc3C)NC(=O)c4cccnc4
Canonical_SMILES	O=C(c1cccnc1)Nc1ccc(c(c1)Nc1nccc(n1)c1cccnc1)C
InChI	1/C22H18N6O/c1-15-6-7-18(26-21(29)17-5-3-10-24-14-17)12-20(15)28-22-25-11-8-19(27-22)16-4-2-9-23-13-16/h2-14H,1H3,(H,26,29)(H,25,27,28)/f/h26,28H
InChI_3D	1S/C22H18N6O/c1-15-6-7-18(26-21(29)17-5-3-10-24-14-17)12-20(15)28-22-25-11-8-19(27-22)16-4-2-9-23-13-16/h2-14H,1H3,(H,26,29)(H,25,27,28)
AuxInfo	1/1/N:22,1,2,3,4,5,6,7,9,10,11,8,12,13,16,14,15,17,19,18,21,20,23,24,25,28,26,27,29/F:m/rA:47nCCCCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;d5;;;s1;s2;d7;;;s3d12;s4d13;s5;s6d8;s8d16;s7s14;;s15;s16;d9s12;d10s13;s11d20;d19s20;s18s20;s17s21;d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s22;s27;s28;/rC:-.8675,.4975,0;.8647,6.5103,0;;1.7286,6.0065,0;5.1971,3.009,0;4.3288,3.5052,0;1.7286,-1.0037,0;3.4635,2.0013,0;-.8675,1.5027,0;-.0065,6.009,0;2.5983,-1.5076,0;.8675,1.5027,0;.8588,4.5052,0;.8675,.4975,0;1.73,5.0065,0;5.1985,2.0038,0;3.4621,3.0065,0;4.3317,1.4948,0;1.7328,-.0038,0;3.4679,-.0064,0;2.5961,4.5065,0;6.0667,1.5076,0;0,2.0104,0;-.0139,5.0039,0;3.4722,-1.0114,0;2.5982,.4974,0;4.3332,.4948,0;2.596,3.5065,0;3.4621,5.0065,0;-1.3001,.2469,0;.8662,7.0103,0;0,-.5,0;2.162,6.2559,0;5.6293,3.2602,0;4.3281,4.0052,0;1.2949,-1.2525,0;3.0301,1.7519,0;-1.3012,1.7514,0;-.4384,6.2609,0;2.5961,-2.0075,0;1.3012,1.7514,0;.8595,4.0052,0;6.3148,1.9417,0;5.8186,1.0735,0;6.5008,1.2595,0;4.7666,.2454,0;2.163,3.2565,0;
Duplicates	DB03878
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03878.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03878.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03878.sdf