CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01084_p0 (1266)

Formula C₁₇H₂₆N₄O

MW 302.42

InChIKey KBUZBQVCBVDWKX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 5

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.1

logP 2.2176

PSA 33.53

MR 97.568

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 24.73949

PM7_Total_Energy_ev -3477.60066

PM7_Electronic_Energy_ev -28184.33049

PM7_Dipole_Debye 2.68022

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.27

PM7_LUMO_Energy_ev -0.001

PM7_COSMO_Area_square_ang 346.32

PM7_COSMO_Volue_cubic_ang 391.07

PM7_Electron_Affinity_ev 0.001

PM7_Ionization_Energy_ev 8.27

PM7_Energy_Gap_ev 8.269

PM7_Global_Hardness_ev 4.1345

PM7_Global_Softness_ev 0.24186721489902044

PM7_Chemical_Potential_ev -4.1355

PM7_Electronigativity_ev 4.1355

PM7_Back_Donation_Energy_ev -1.033625

PM7_Electrophilicity_ev 2.0682501209336075

OPENEYE_Name 1-(2-ethoxyethyl)-2-[(1~{R},4~{S})-4-methyl-1,4-diazepan-1-yl]benzimidazole

SMILES c1ccc2c(c1)nc(n2CCOCC)N3CCCN(CC3)C

Canonical_SMILES CCOCCn1c(nc2c1cccc2)N1CCCN(CC1)C

InChI 1/C17H26N4O/c1-3-22-14-13-21-16-8-5-4-7-15(16)18-17(21)20-10-6-9-19(2)11-12-20/h4-5,7-8H,3,6,9-14H2,1-2H3

InChI_3D 1S/C17H26N4O/c1-3-22-14-13-21-16-8-5-4-7-15(16)18-17(21)20-10-6-9-19(2)11-12-20/h4-5,7-8H,3,6,9-14H2,1-2H3

AuxInfo 1/0/N:13,14,16,1,2,8,3,4,10,9,12,11,15,17,5,6,7,18,21,20,19,22/rA:48cCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s8;;s11;;;;s13;s15;s5d7;s6s7s15;s7s9s11;s10s12s14;s16s17;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;3.2858,.5022,0;5.7019,1.6288,0;4.7208,1.4027,0;6.4899,1.0081,0;4.7239,-.4044,0;5.7054,-.626,0;4.4708,6.7853,0;7.3904,-.4271,0;3.2346,2.9811,0;4.1618,5.8343,0;3.5437,3.9322,0;2.6938,-.3126,0;2.6938,1.3168,0;4.2858,.5023,0;6.4886,.0051,0;3.8527,4.8832,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;5.4834,2.0786,0;6.0913,1.9424,0;4.2333,1.514,0;4.7202,1.9027,0;6.7052,1.4594,0;6.9775,.8974,0;4.7248,-.9044,0;4.2366,-.5164,0;6.0977,-.9362,0;5.49,-1.0772,0;3.9953,6.9398,0;4.9464,6.6308,0;4.6254,7.2608,0;7.6065,.0238,0;7.1743,-.878,0;7.8413,-.6431,0;3.7102,2.8266,0;2.7591,3.1357,0;4.6373,5.6797,0;3.6863,5.9888,0;3.0682,4.0867,0;4.0192,3.7776,0;

Duplicates DB01084_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01084_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01084_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01084_p0.sdf

Formula	C₁₇H₂₆N₄O
MW	302.42
InChIKey	KBUZBQVCBVDWKX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	5
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.1
logP	2.2176
PSA	33.53
MR	97.568
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	24.73949
PM7_Total_Energy_ev	-3477.60066
PM7_Electronic_Energy_ev	-28184.33049
PM7_Dipole_Debye	2.68022
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.27
PM7_LUMO_Energy_ev	-0.001
PM7_COSMO_Area_square_ang	346.32
PM7_COSMO_Volue_cubic_ang	391.07
PM7_Electron_Affinity_ev	0.001
PM7_Ionization_Energy_ev	8.27
PM7_Energy_Gap_ev	8.269
PM7_Global_Hardness_ev	4.1345
PM7_Global_Softness_ev	0.24186721489902044
PM7_Chemical_Potential_ev	-4.1355
PM7_Electronigativity_ev	4.1355
PM7_Back_Donation_Energy_ev	-1.033625
PM7_Electrophilicity_ev	2.0682501209336075
OPENEYE_Name	1-(2-ethoxyethyl)-2-[(1~{R},4~{S})-4-methyl-1,4-diazepan-1-yl]benzimidazole
SMILES	c1ccc2c(c1)nc(n2CCOCC)N3CCCN(CC3)C
Canonical_SMILES	CCOCCn1c(nc2c1cccc2)N1CCCN(CC1)C
InChI	1/C17H26N4O/c1-3-22-14-13-21-16-8-5-4-7-15(16)18-17(21)20-10-6-9-19(2)11-12-20/h4-5,7-8H,3,6,9-14H2,1-2H3
InChI_3D	1S/C17H26N4O/c1-3-22-14-13-21-16-8-5-4-7-15(16)18-17(21)20-10-6-9-19(2)11-12-20/h4-5,7-8H,3,6,9-14H2,1-2H3
AuxInfo	1/0/N:13,14,16,1,2,8,3,4,10,9,12,11,15,17,5,6,7,18,21,20,19,22/rA:48cCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s8;;s11;;;;s13;s15;s5d7;s6s7s15;s7s9s11;s10s12s14;s16s17;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;3.2858,.5022,0;5.7019,1.6288,0;4.7208,1.4027,0;6.4899,1.0081,0;4.7239,-.4044,0;5.7054,-.626,0;4.4708,6.7853,0;7.3904,-.4271,0;3.2346,2.9811,0;4.1618,5.8343,0;3.5437,3.9322,0;2.6938,-.3126,0;2.6938,1.3168,0;4.2858,.5023,0;6.4886,.0051,0;3.8527,4.8832,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;5.4834,2.0786,0;6.0913,1.9424,0;4.2333,1.514,0;4.7202,1.9027,0;6.7052,1.4594,0;6.9775,.8974,0;4.7248,-.9044,0;4.2366,-.5164,0;6.0977,-.9362,0;5.49,-1.0772,0;3.9953,6.9398,0;4.9464,6.6308,0;4.6254,7.2608,0;7.6065,.0238,0;7.1743,-.878,0;7.8413,-.6431,0;3.7102,2.8266,0;2.7591,3.1357,0;4.6373,5.6797,0;3.6863,5.9888,0;3.0682,4.0867,0;4.0192,3.7776,0;
Duplicates	DB01084_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01084_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01084_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01084_p0.sdf