CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04011_p7_t0 (4308)

Formula C₂₇H₃₀N₇

MW 452.58

InChIKey VMCOQLKKSNQANE-HENPZQKVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 64

Number_Heavy_Atoms 34

Number_Rings 6

Number_Bonds 69

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.57

logP 4.8081

PSA 68.28

MR 148.047

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 299.82972

PM7_Total_Energy_ev -5016.05638

PM7_Electronic_Energy_ev -43966.81546

PM7_Dipole_Debye 34.25673

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.145

PM7_LUMO_Energy_ev -3.927

PM7_COSMO_Area_square_ang 487.59

PM7_COSMO_Volue_cubic_ang 545.99

PM7_Electron_Affinity_ev 3.927

PM7_Ionization_Energy_ev 9.145

PM7_Energy_Gap_ev 5.218

PM7_Global_Hardness_ev 2.609

PM7_Global_Softness_ev 0.3832886163280951

PM7_Chemical_Potential_ev -6.536

PM7_Electronigativity_ev 6.536

PM7_Back_Donation_Energy_ev -0.65225

PM7_Electrophilicity_ev 8.186909927175163

OPENEYE_Name ~{N},~{N}-dimethyl-4-[5-[6-(4-methylpiperazin-4-ium-1-yl)-1~{H}-benzimidazol-2-yl]-1~{H}-benzimidazol-2-yl]aniline

SMILES c1cc2c(cc1c3nc4ccc(cc4[nH]3)N5CC[NH+](CC5)C)nc([nH]2)c6ccc(cc6)N(C)C

Canonical_SMILES C[NH+]1CCN(CC1)c1ccc2c(c1)[nH]c(n2)c1ccc2c(c1)nc([nH]2)c1ccc(cc1)N(C)C

InChI 1/C27H29N7/c1-32(2)20-7-4-18(5-8-20)26-28-22-10-6-19(16-24(22)30-26)27-29-23-11-9-21(17-25(23)31-27)34-14-12-33(3)13-15-34/h4-11,16-17H,12-15H2,1-3H3,(H,28,30)(H,29,31)/p+1/fC27H30N7/h28,31,33H/q+1

InChI_3D 1S/C27H29N7/c1-32(2)20-7-4-18(5-8-20)26-28-22-10-6-19(16-24(22)30-26)27-29-23-11-9-21(17-25(23)31-27)34-14-12-33(3)13-15-34/h4-11,16-17H,12-15H2,1-3H3,(H,28,30)(H,29,31)/p+1

AuxInfo 1/1/N:26,27,25,2,3,1,7,8,6,5,4,23,24,21,22,9,10,11,12,18,17,15,13,14,16,19,20,30,28,29,31,34,33,32/E:(1,2)(4,5)(7,8)(12,13)(14,15)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d4;d2;s3;;;s2d3;s1d9;s4;s9;s5d14;s10d13;s6d10;s7d8;s11;s12;;;s21;s22;;;;s13d20;s14d19;s15s19;s16s20;s17s21s22;s23s24s25;s18s26s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s30;s31;s33;/rC:;4.7834,-1.371,0;4.7832,.364,0;-3.4587,-1.8536,0;.868,.5079,0;-3.9602,-2.7195,0;5.7886,-1.371,0;5.7884,.364,0;.868,-1.5037,0;-2.4504,-3.5942,0;4.2858,-.5035,0;0,-1.0058,0;-2.4587,-1.8482,0;1.736,-1.0071,0;1.736,0,0;-1.9539,-2.7196,0;-3.4561,-3.5898,0;6.2962,-.5034,0;3.2858,-.5036,0;-.8653,-1.507,0;-4.9573,-4.4509,0;-3.4562,-5.3205,0;-5.4611,-5.3206,0;-3.96,-6.1902,0;-5.9058,-6.5334,0;7.7961,.3627,0;7.7962,-1.3694,0;-1.786,-1.0987,0;2.6938,-1.3184,0;2.6938,.311,0;-.9692,-2.5086,0;-3.9573,-4.4551,0;-4.965,-6.1946,0;7.2962,-.5034,0;-.4337,.2487,0;4.5327,-1.8037,0;4.5326,.7966,0;-3.7096,-1.4211,0;.868,1.0079,0;-4.4602,-2.7195,0;6.0373,-1.8047,0;6.0371,.7978,0;.8677,-2.0037,0;-2.1998,-4.0269,0;-4.8689,-3.9588,0;-5.4268,-4.2788,0;-3.0733,-5.6421,0;-3.0733,-4.9989,0;-5.8431,-4.9979,0;-5.8458,-5.64,0;-4.0456,-6.6828,0;-3.4901,-6.361,0;-6.0752,-6.063,0;-5.7364,-7.0038,0;-6.3762,-6.7028,0;7.3631,.6127,0;8.2292,.1127,0;8.0461,.7957,0;8.2292,-1.1193,0;7.3633,-1.6194,0;8.0463,-1.8024,0;2.8483,.7865,0;-.5972,-2.8426,0;-4.8779,-6.6869,0;

Duplicates DB04011_p7_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04011_p7_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04011_p7_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04011_p7_t0.sdf

Formula	C₂₇H₃₀N₇
MW	452.58
InChIKey	VMCOQLKKSNQANE-HENPZQKVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	64
Number_Heavy_Atoms	34
Number_Rings	6
Number_Bonds	69
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.57
logP	4.8081
PSA	68.28
MR	148.047
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	299.82972
PM7_Total_Energy_ev	-5016.05638
PM7_Electronic_Energy_ev	-43966.81546
PM7_Dipole_Debye	34.25673
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.145
PM7_LUMO_Energy_ev	-3.927
PM7_COSMO_Area_square_ang	487.59
PM7_COSMO_Volue_cubic_ang	545.99
PM7_Electron_Affinity_ev	3.927
PM7_Ionization_Energy_ev	9.145
PM7_Energy_Gap_ev	5.218
PM7_Global_Hardness_ev	2.609
PM7_Global_Softness_ev	0.3832886163280951
PM7_Chemical_Potential_ev	-6.536
PM7_Electronigativity_ev	6.536
PM7_Back_Donation_Energy_ev	-0.65225
PM7_Electrophilicity_ev	8.186909927175163
OPENEYE_Name	~{N},~{N}-dimethyl-4-[5-[6-(4-methylpiperazin-4-ium-1-yl)-1~{H}-benzimidazol-2-yl]-1~{H}-benzimidazol-2-yl]aniline
SMILES	c1cc2c(cc1c3nc4ccc(cc4[nH]3)N5CC[NH+](CC5)C)nc([nH]2)c6ccc(cc6)N(C)C
Canonical_SMILES	C[NH+]1CCN(CC1)c1ccc2c(c1)[nH]c(n2)c1ccc2c(c1)nc([nH]2)c1ccc(cc1)N(C)C
InChI	1/C27H29N7/c1-32(2)20-7-4-18(5-8-20)26-28-22-10-6-19(16-24(22)30-26)27-29-23-11-9-21(17-25(23)31-27)34-14-12-33(3)13-15-34/h4-11,16-17H,12-15H2,1-3H3,(H,28,30)(H,29,31)/p+1/fC27H30N7/h28,31,33H/q+1
InChI_3D	1S/C27H29N7/c1-32(2)20-7-4-18(5-8-20)26-28-22-10-6-19(16-24(22)30-26)27-29-23-11-9-21(17-25(23)31-27)34-14-12-33(3)13-15-34/h4-11,16-17H,12-15H2,1-3H3,(H,28,30)(H,29,31)/p+1
AuxInfo	1/1/N:26,27,25,2,3,1,7,8,6,5,4,23,24,21,22,9,10,11,12,18,17,15,13,14,16,19,20,30,28,29,31,34,33,32/E:(1,2)(4,5)(7,8)(12,13)(14,15)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d4;d2;s3;;;s2d3;s1d9;s4;s9;s5d14;s10d13;s6d10;s7d8;s11;s12;;;s21;s22;;;;s13d20;s14d19;s15s19;s16s20;s17s21s22;s23s24s25;s18s26s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s30;s31;s33;/rC:;4.7834,-1.371,0;4.7832,.364,0;-3.4587,-1.8536,0;.868,.5079,0;-3.9602,-2.7195,0;5.7886,-1.371,0;5.7884,.364,0;.868,-1.5037,0;-2.4504,-3.5942,0;4.2858,-.5035,0;0,-1.0058,0;-2.4587,-1.8482,0;1.736,-1.0071,0;1.736,0,0;-1.9539,-2.7196,0;-3.4561,-3.5898,0;6.2962,-.5034,0;3.2858,-.5036,0;-.8653,-1.507,0;-4.9573,-4.4509,0;-3.4562,-5.3205,0;-5.4611,-5.3206,0;-3.96,-6.1902,0;-5.9058,-6.5334,0;7.7961,.3627,0;7.7962,-1.3694,0;-1.786,-1.0987,0;2.6938,-1.3184,0;2.6938,.311,0;-.9692,-2.5086,0;-3.9573,-4.4551,0;-4.965,-6.1946,0;7.2962,-.5034,0;-.4337,.2487,0;4.5327,-1.8037,0;4.5326,.7966,0;-3.7096,-1.4211,0;.868,1.0079,0;-4.4602,-2.7195,0;6.0373,-1.8047,0;6.0371,.7978,0;.8677,-2.0037,0;-2.1998,-4.0269,0;-4.8689,-3.9588,0;-5.4268,-4.2788,0;-3.0733,-5.6421,0;-3.0733,-4.9989,0;-5.8431,-4.9979,0;-5.8458,-5.64,0;-4.0456,-6.6828,0;-3.4901,-6.361,0;-6.0752,-6.063,0;-5.7364,-7.0038,0;-6.3762,-6.7028,0;7.3631,.6127,0;8.2292,.1127,0;8.0461,.7957,0;8.2292,-1.1193,0;7.3633,-1.6194,0;8.0463,-1.8024,0;2.8483,.7865,0;-.5972,-2.8426,0;-4.8779,-6.6869,0;
Duplicates	DB04011_p7_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04011_p7_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04011_p7_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04011_p7_t0.sdf