CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01084_p7 (1267)

Formula C₁₇H₂₇N₄O

MW 303.43

InChIKey KBUZBQVCBVDWKX-BCFNTDLCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 5

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.1

logP 2.4318

PSA 34.73

MR 98.5307

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 156.40252

PM7_Total_Energy_ev -3485.15747

PM7_Electronic_Energy_ev -29369.06807

PM7_Dipole_Debye 13.59007

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.09

PM7_LUMO_Energy_ev -3.475

PM7_COSMO_Area_square_ang 334.63

PM7_COSMO_Volue_cubic_ang 391.44

PM7_Electron_Affinity_ev 3.475

PM7_Ionization_Energy_ev 11.09

PM7_Energy_Gap_ev 7.615

PM7_Global_Hardness_ev 3.8075

PM7_Global_Softness_ev 0.262639527248851

PM7_Chemical_Potential_ev -7.2825

PM7_Electronigativity_ev 7.2825

PM7_Back_Donation_Energy_ev -0.951875

PM7_Electrophilicity_ev 6.964518220617203

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

SMILES c1ccc2c(c1)nc(n2CCOCC)N3CCC[NH+](CC3)C

Canonical_SMILES CCOCCn1c(nc2c1cccc2)N1CCC[N@@H+](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/p+1/fC17H27N4O/h19H/q+1

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/p+1

AuxInfo 1/1/N:13,14,16,1,2,8,3,4,10,9,12,11,15,17,5,6,7,18,21,20,19,22/F:m/rA:49cCCCCCCCCCCCCCCCCCNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s21;/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;6.4519,1.6289,0;5.4708,1.4028,0;7.2399,1.0082,0;5.4739,-.4043,0;6.4554,-.626,0;4.2391,6.072,0;8.9444,.396,0;3.0029,2.2678,0;3.93,5.121,0;3.3119,3.2189,0;2.6938,-.3126,0;2.6938,1.3168,0;5.0358,.5023,0;7.2386,.0051,0;3.621,4.1699,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;6.2334,2.0786,0;6.8413,1.9425,0;4.9833,1.5141,0;5.4702,1.9028,0;7.4552,1.4594,0;7.7275,.8975,0;5.4748,-.9043,0;4.9866,-.5164,0;6.8477,-.9361,0;6.24,-1.0772,0;3.7635,6.2266,0;4.7146,5.9175,0;4.3936,6.5476,0;9.0561,-.0914,0;8.8327,.8834,0;9.4318,.5077,0;3.4784,2.1133,0;2.5273,2.4224,0;4.4055,4.9665,0;3.4545,5.2755,0;2.8364,3.3734,0;3.7874,3.0644,0;7.4569,-.4447,0;

Duplicates DB01084_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01084_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01084_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01084_p7.sdf

Formula	C₁₇H₂₇N₄O
MW	303.43
InChIKey	KBUZBQVCBVDWKX-BCFNTDLCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	5
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.1
logP	2.4318
PSA	34.73
MR	98.5307
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	156.40252
PM7_Total_Energy_ev	-3485.15747
PM7_Electronic_Energy_ev	-29369.06807
PM7_Dipole_Debye	13.59007
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.09
PM7_LUMO_Energy_ev	-3.475
PM7_COSMO_Area_square_ang	334.63
PM7_COSMO_Volue_cubic_ang	391.44
PM7_Electron_Affinity_ev	3.475
PM7_Ionization_Energy_ev	11.09
PM7_Energy_Gap_ev	7.615
PM7_Global_Hardness_ev	3.8075
PM7_Global_Softness_ev	0.262639527248851
PM7_Chemical_Potential_ev	-7.2825
PM7_Electronigativity_ev	7.2825
PM7_Back_Donation_Energy_ev	-0.951875
PM7_Electrophilicity_ev	6.964518220617203
OPENEYE_Name	1-(2-ethoxyethyl)-2-[(1~{R},4~{S})-4-methyl-1,4-diazepan-4-ium-1-yl]benzimidazole
SMILES	c1ccc2c(c1)nc(n2CCOCC)N3CCC[NH+](CC3)C
Canonical_SMILES	CCOCCn1c(nc2c1cccc2)N1CCC[N@@H+](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/p+1/fC17H27N4O/h19H/q+1
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/p+1
AuxInfo	1/1/N:13,14,16,1,2,8,3,4,10,9,12,11,15,17,5,6,7,18,21,20,19,22/F:m/rA:49cCCCCCCCCCCCCCCCCCNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s21;/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;6.4519,1.6289,0;5.4708,1.4028,0;7.2399,1.0082,0;5.4739,-.4043,0;6.4554,-.626,0;4.2391,6.072,0;8.9444,.396,0;3.0029,2.2678,0;3.93,5.121,0;3.3119,3.2189,0;2.6938,-.3126,0;2.6938,1.3168,0;5.0358,.5023,0;7.2386,.0051,0;3.621,4.1699,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;6.2334,2.0786,0;6.8413,1.9425,0;4.9833,1.5141,0;5.4702,1.9028,0;7.4552,1.4594,0;7.7275,.8975,0;5.4748,-.9043,0;4.9866,-.5164,0;6.8477,-.9361,0;6.24,-1.0772,0;3.7635,6.2266,0;4.7146,5.9175,0;4.3936,6.5476,0;9.0561,-.0914,0;8.8327,.8834,0;9.4318,.5077,0;3.4784,2.1133,0;2.5273,2.4224,0;4.4055,4.9665,0;3.4545,5.2755,0;2.8364,3.3734,0;3.7874,3.0644,0;7.4569,-.4447,0;
Duplicates	DB01084_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01084_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01084_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01084_p7.sdf