CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07336 (6762)

Formula C₂₁H₁₆N₄O₂

MW 356.38

InChIKey GYPHGCGOSZJXOT-VVKINWOJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 47

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.66

logP 4.4874

PSA 86.82

MR 105.132

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 74.22976

PM7_Total_Energy_ev -4128.08392

PM7_Electronic_Energy_ev -30841.80706

PM7_Dipole_Debye 2.94614

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.692

PM7_LUMO_Energy_ev -0.918

PM7_COSMO_Area_square_ang 371.37

PM7_COSMO_Volue_cubic_ang 404.21

PM7_Electron_Affinity_ev 0.918

PM7_Ionization_Energy_ev 8.692

PM7_Energy_Gap_ev 7.774

PM7_Global_Hardness_ev 3.887

PM7_Global_Softness_ev 0.2572678157962439

PM7_Chemical_Potential_ev -4.805

PM7_Electronigativity_ev 4.805

PM7_Back_Donation_Energy_ev -0.97175

PM7_Electrophilicity_ev 2.9699028813995367

OPENEYE_Name 4-[3-(1~{H}-benzimidazol-2-yl)-1~{H}-indazol-6-yl]-2-methoxy-phenol

SMILES c1ccc2c(c1)nc([nH]2)c3c4ccc(cc4[nH]n3)c5ccc(c(c5)OC)O

Canonical_SMILES COc1cc(ccc1O)c1ccc2c(c1)[nH]nc2c1nc2c([nH]1)cccc2

InChI 1/C21H16N4O2/c1-27-19-11-13(7-9-18(19)26)12-6-8-14-17(10-12)24-25-20(14)21-22-15-4-2-3-5-16(15)23-21/h2-11,26H,1H3,(H,22,23)(H,24,25)/f/h22,24H

InChI_3D 1S/C21H16N4O2/c1-27-19-11-13(7-9-18(19)26)12-6-8-14-17(10-12)24-25-20(14)21-22-15-4-2-3-5-16(15)23-21/h2-11,26H,1H3,(H,22,23)(H,24,25)

AuxInfo 1/1/N:21,1,2,6,7,4,5,3,8,9,10,12,13,11,14,15,16,17,18,19,20,22,24,25,23,26,27/E:(2,3)(4,5)(15,16)(22,23)/F:21,2,1,7,6,4,5,3,8,9,10,12,13,11,15,14,16,17,18,19,20,24,22,25,23,26,27/rA:43nCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s2;d5;;;s3;s4d9;s5d10s12;d6;d7s14;s9d11;s8;s10d17;s11;s19;;s14d20;d19;s15s20;s16s23;s17;s18s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s24;s25;s26;/rC:;0,1.0058,0;4.6736,2.296,0;5.4153,2.9677,0;8.0655,3.0236,0;.868,-.4979,0;.868,1.5137,0;8.8095,3.6918,0;6.5868,1.6746,0;6.9025,4.3113,0;4.8778,1.317,0;6.3719,2.657,0;7.113,3.3284,0;1.736,-.0013,0;1.736,1.0058,0;5.8356,1.0059,0;8.599,4.6747,0;7.6444,4.9894,0;4.2858,.5023,0;3.2858,.5022,0;8.177,6.6375,0;2.6938,-.3126,0;4.8779,-.3125,0;2.6938,1.3168,0;5.8355,-.0011,0;9.3431,5.3428,0;7.4349,5.9673,0;-.4327,-.2506,0;-.4337,1.2545,0;4.1981,2.4507,0;5.3106,3.4567,0;8.1702,2.5347,0;.8677,-.9979,0;.868,2.0137,0;9.2851,3.5373,0;7.0623,1.5201,0;6.4262,4.4637,0;8.5122,6.2665,0;7.8419,7.0086,0;8.5481,6.9727,0;2.8483,1.7923,0;6.24,-.295,0;9.8184,5.1876,0;

Duplicates DB07336

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07336.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07336.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07336.sdf

Formula	C₂₁H₁₆N₄O₂
MW	356.38
InChIKey	GYPHGCGOSZJXOT-VVKINWOJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	47
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.66
logP	4.4874
PSA	86.82
MR	105.132
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	74.22976
PM7_Total_Energy_ev	-4128.08392
PM7_Electronic_Energy_ev	-30841.80706
PM7_Dipole_Debye	2.94614
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.692
PM7_LUMO_Energy_ev	-0.918
PM7_COSMO_Area_square_ang	371.37
PM7_COSMO_Volue_cubic_ang	404.21
PM7_Electron_Affinity_ev	0.918
PM7_Ionization_Energy_ev	8.692
PM7_Energy_Gap_ev	7.774
PM7_Global_Hardness_ev	3.887
PM7_Global_Softness_ev	0.2572678157962439
PM7_Chemical_Potential_ev	-4.805
PM7_Electronigativity_ev	4.805
PM7_Back_Donation_Energy_ev	-0.97175
PM7_Electrophilicity_ev	2.9699028813995367
OPENEYE_Name	4-[3-(1~{H}-benzimidazol-2-yl)-1~{H}-indazol-6-yl]-2-methoxy-phenol
SMILES	c1ccc2c(c1)nc([nH]2)c3c4ccc(cc4[nH]n3)c5ccc(c(c5)OC)O
Canonical_SMILES	COc1cc(ccc1O)c1ccc2c(c1)[nH]nc2c1nc2c([nH]1)cccc2
InChI	1/C21H16N4O2/c1-27-19-11-13(7-9-18(19)26)12-6-8-14-17(10-12)24-25-20(14)21-22-15-4-2-3-5-16(15)23-21/h2-11,26H,1H3,(H,22,23)(H,24,25)/f/h22,24H
InChI_3D	1S/C21H16N4O2/c1-27-19-11-13(7-9-18(19)26)12-6-8-14-17(10-12)24-25-20(14)21-22-15-4-2-3-5-16(15)23-21/h2-11,26H,1H3,(H,22,23)(H,24,25)
AuxInfo	1/1/N:21,1,2,6,7,4,5,3,8,9,10,12,13,11,14,15,16,17,18,19,20,22,24,25,23,26,27/E:(2,3)(4,5)(15,16)(22,23)/F:21,2,1,7,6,4,5,3,8,9,10,12,13,11,15,14,16,17,18,19,20,24,22,25,23,26,27/rA:43nCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s2;d5;;;s3;s4d9;s5d10s12;d6;d7s14;s9d11;s8;s10d17;s11;s19;;s14d20;d19;s15s20;s16s23;s17;s18s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s24;s25;s26;/rC:;0,1.0058,0;4.6736,2.296,0;5.4153,2.9677,0;8.0655,3.0236,0;.868,-.4979,0;.868,1.5137,0;8.8095,3.6918,0;6.5868,1.6746,0;6.9025,4.3113,0;4.8778,1.317,0;6.3719,2.657,0;7.113,3.3284,0;1.736,-.0013,0;1.736,1.0058,0;5.8356,1.0059,0;8.599,4.6747,0;7.6444,4.9894,0;4.2858,.5023,0;3.2858,.5022,0;8.177,6.6375,0;2.6938,-.3126,0;4.8779,-.3125,0;2.6938,1.3168,0;5.8355,-.0011,0;9.3431,5.3428,0;7.4349,5.9673,0;-.4327,-.2506,0;-.4337,1.2545,0;4.1981,2.4507,0;5.3106,3.4567,0;8.1702,2.5347,0;.8677,-.9979,0;.868,2.0137,0;9.2851,3.5373,0;7.0623,1.5201,0;6.4262,4.4637,0;8.5122,6.2665,0;7.8419,7.0086,0;8.5481,6.9727,0;2.8483,1.7923,0;6.24,-.295,0;9.8184,5.1876,0;
Duplicates	DB07336
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07336.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07336.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07336.sdf