CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07247 (6651)

Formula C₂₁H₁₈N₄O₂

MW 358.4

InChIKey SRPOHNDQBDHONJ-HQOSXFPVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.56

logP 4.862

PSA 104.03

MR 104.86

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 13.4132

PM7_Total_Energy_ev -4157.30652

PM7_Electronic_Energy_ev -32305.84127

PM7_Dipole_Debye 7.21675

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.523

PM7_LUMO_Energy_ev -0.625

PM7_COSMO_Area_square_ang 376.58

PM7_COSMO_Volue_cubic_ang 424.83

PM7_Electron_Affinity_ev 0.625

PM7_Ionization_Energy_ev 8.523

PM7_Energy_Gap_ev 7.898

PM7_Global_Hardness_ev 3.949

PM7_Global_Softness_ev 0.2532286654849329

PM7_Chemical_Potential_ev -4.574

PM7_Electronigativity_ev 4.574

PM7_Back_Donation_Energy_ev -0.98725

PM7_Electrophilicity_ev 2.648958723727526

OPENEYE_Name [3-[2-hydroxy-3-(1~{H}-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methylurea

SMILES c1cc(c(c(c1)c2cc3cnccc3[nH]2)O)c4cccc(c4)CNC(=O)N

Canonical_SMILES NC(=O)NCc1cccc(c1)c1cccc(c1O)c1cc2c([nH]1)ccnc2

InChI 1/C21H18N4O2/c22-21(27)24-11-13-3-1-4-14(9-13)16-5-2-6-17(20(16)26)19-10-15-12-23-8-7-18(15)25-19/h1-10,12,25-26H,11H2,(H3,22,24,27)/f/h24H,22H2

InChI_3D 1S/C21H18N4O2/c22-21(27)24-11-13-3-1-4-14(9-13)16-5-2-6-17(20(16)26)19-10-15-12-23-8-7-18(15)25-19/h1-10,12,25-26H,11H2,(H3,22,24,27)

AuxInfo 1/1/N:2,1,6,5,3,4,7,10,9,8,21,11,16,13,12,14,15,17,19,18,20,24,22,25,23,27,26/F:m/rA:45nCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;;d7;;s8s11;s5d9;s3s13;d4;d6s9;s7d12;d14s15;d8s15;;s16;s10d11;s17s19;s20;s20s21;d20;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s23;s24;s24;s25;s27;/rC:5.7858,.3686,0;6.3039,-3.9645,0;6.2909,-.4945,0;4.7858,.3685,0;5.8025,-3.0993,0;7.3091,-3.96,0;.868,.5079,0;2.6938,-1.3184,0;7.3013,-2.225,0;;.868,-1.5037,0;1.736,-1.0071,0;6.2961,-2.2295,0;5.791,-1.3665,0;4.2858,-.5035,0;7.8129,-3.0902,0;1.736,0,0;4.7859,-1.3755,0;3.2858,-.5036,0;10.3168,-3.945,0;8.8129,-3.0857,0;0,-1.0058,0;2.6938,.311,0;11.3168,-3.9405,0;9.8129,-3.0812,0;9.8207,-4.8132,0;4.2885,-2.243,0;6.0345,.8024,0;6.0553,-4.3983,0;6.7909,-.4922,0;4.5351,.8011,0;5.3025,-3.1015,0;7.5598,-4.3926,0;.868,1.0079,0;2.8483,-1.7939,0;7.5481,-1.7902,0;-.4337,.2487,0;.8677,-2.0037,0;8.8152,-3.5857,0;8.8106,-2.5857,0;2.8483,.7865,0;11.5687,-4.3723,0;11.5648,-3.5063,0;10.0609,-2.6471,0;3.7885,-2.2445,0;

Duplicates DB07247

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07247.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07247.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07247.sdf

Formula	C₂₁H₁₈N₄O₂
MW	358.4
InChIKey	SRPOHNDQBDHONJ-HQOSXFPVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.56
logP	4.862
PSA	104.03
MR	104.86
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	13.4132
PM7_Total_Energy_ev	-4157.30652
PM7_Electronic_Energy_ev	-32305.84127
PM7_Dipole_Debye	7.21675
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.523
PM7_LUMO_Energy_ev	-0.625
PM7_COSMO_Area_square_ang	376.58
PM7_COSMO_Volue_cubic_ang	424.83
PM7_Electron_Affinity_ev	0.625
PM7_Ionization_Energy_ev	8.523
PM7_Energy_Gap_ev	7.898
PM7_Global_Hardness_ev	3.949
PM7_Global_Softness_ev	0.2532286654849329
PM7_Chemical_Potential_ev	-4.574
PM7_Electronigativity_ev	4.574
PM7_Back_Donation_Energy_ev	-0.98725
PM7_Electrophilicity_ev	2.648958723727526
OPENEYE_Name	[3-[2-hydroxy-3-(1~{H}-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methylurea
SMILES	c1cc(c(c(c1)c2cc3cnccc3[nH]2)O)c4cccc(c4)CNC(=O)N
Canonical_SMILES	NC(=O)NCc1cccc(c1)c1cccc(c1O)c1cc2c([nH]1)ccnc2
InChI	1/C21H18N4O2/c22-21(27)24-11-13-3-1-4-14(9-13)16-5-2-6-17(20(16)26)19-10-15-12-23-8-7-18(15)25-19/h1-10,12,25-26H,11H2,(H3,22,24,27)/f/h24H,22H2
InChI_3D	1S/C21H18N4O2/c22-21(27)24-11-13-3-1-4-14(9-13)16-5-2-6-17(20(16)26)19-10-15-12-23-8-7-18(15)25-19/h1-10,12,25-26H,11H2,(H3,22,24,27)
AuxInfo	1/1/N:2,1,6,5,3,4,7,10,9,8,21,11,16,13,12,14,15,17,19,18,20,24,22,25,23,27,26/F:m/rA:45nCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;;d7;;s8s11;s5d9;s3s13;d4;d6s9;s7d12;d14s15;d8s15;;s16;s10d11;s17s19;s20;s20s21;d20;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s23;s24;s24;s25;s27;/rC:5.7858,.3686,0;6.3039,-3.9645,0;6.2909,-.4945,0;4.7858,.3685,0;5.8025,-3.0993,0;7.3091,-3.96,0;.868,.5079,0;2.6938,-1.3184,0;7.3013,-2.225,0;;.868,-1.5037,0;1.736,-1.0071,0;6.2961,-2.2295,0;5.791,-1.3665,0;4.2858,-.5035,0;7.8129,-3.0902,0;1.736,0,0;4.7859,-1.3755,0;3.2858,-.5036,0;10.3168,-3.945,0;8.8129,-3.0857,0;0,-1.0058,0;2.6938,.311,0;11.3168,-3.9405,0;9.8129,-3.0812,0;9.8207,-4.8132,0;4.2885,-2.243,0;6.0345,.8024,0;6.0553,-4.3983,0;6.7909,-.4922,0;4.5351,.8011,0;5.3025,-3.1015,0;7.5598,-4.3926,0;.868,1.0079,0;2.8483,-1.7939,0;7.5481,-1.7902,0;-.4337,.2487,0;.8677,-2.0037,0;8.8152,-3.5857,0;8.8106,-2.5857,0;2.8483,.7865,0;11.5687,-4.3723,0;11.5648,-3.5063,0;10.0609,-2.6471,0;3.7885,-2.2445,0;
Duplicates	DB07247
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07247.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07247.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07247.sdf