CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04011_p0_t0 (4306)

Formula C₂₇H₂₉N₇

MW 451.57

InChIKey VMCOQLKKSNQANE-PVANZQSZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 34

Number_Rings 6

Number_Bonds 68

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.57

logP 4.5939

PSA 67.08

MR 147.084

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 157.54809

PM7_Total_Energy_ev -5008.9052

PM7_Electronic_Energy_ev -43552.98843

PM7_Dipole_Debye 5.9744

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.768

PM7_LUMO_Energy_ev -0.557

PM7_COSMO_Area_square_ang 484.79

PM7_COSMO_Volue_cubic_ang 540.04

PM7_Electron_Affinity_ev 0.557

PM7_Ionization_Energy_ev 7.768

PM7_Energy_Gap_ev 7.211

PM7_Global_Hardness_ev 3.6055

PM7_Global_Softness_ev 0.2773540424351685

PM7_Chemical_Potential_ev -4.1625

PM7_Electronigativity_ev 4.1625

PM7_Back_Donation_Energy_ev -0.901375

PM7_Electrophilicity_ev 2.4027744071557344

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

SMILES c1cc2c(cc1c3nc4ccc(cc4[nH]3)N5CCN(CC5)C)nc([nH]2)c6ccc(cc6)N(C)C

Canonical_SMILES CN1CCN(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)/f/h28,31H

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)

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:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;4.7834,-1.371,0;4.7832,.364,0;-2.4564,-3.5842,0;.868,.5079,0;-3.457,-3.5883,0;5.7886,-1.371,0;5.7884,.364,0;.868,-1.5037,0;-3.4645,-1.8434,0;4.2858,-.5035,0;0,-1.0058,0;-1.9541,-2.7194,0;1.736,-1.0071,0;1.736,0,0;-2.4588,-1.8479,0;-3.9611,-2.7179,0;6.2962,-.5034,0;3.2858,-.5036,0;-.8653,-1.507,0;-5.455,-3.5917,0;-5.4624,-1.8569,0;-6.4601,-3.596,0;-6.4675,-1.8612,0;-7.9713,-2.735,0;7.7961,.3627,0;7.7962,-1.3694,0;-.9693,-2.5088,0;2.6938,-1.3184,0;2.6938,.311,0;-1.7859,-1.0988,0;-4.9611,-2.7222,0;-6.9713,-2.7307,0;7.2962,-.5034,0;-.4337,.2487,0;4.5327,-1.8037,0;4.5326,.7966,0;-2.206,-4.017,0;.868,1.0079,0;-3.7058,-4.022,0;6.0373,-1.8047,0;6.0371,.7978,0;.8677,-2.0037,0;-3.7151,-1.4107,0;-4.9841,-3.7598,0;-5.5393,-4.0846,0;-5.5508,-1.3648,0;-4.9929,-1.6848,0;-6.3702,-4.0878,0;-6.9285,-3.7708,0;-6.9374,-1.6904,0;-6.3818,-1.3686,0;-7.9734,-2.235,0;-7.9691,-3.235,0;-8.4712,-2.7371,0;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;-1.8905,-.6098,0;

Duplicates DB04011_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04011_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04011_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04011_p0_t0.sdf

Formula	C₂₇H₂₉N₇
MW	451.57
InChIKey	VMCOQLKKSNQANE-PVANZQSZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	34
Number_Rings	6
Number_Bonds	68
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.57
logP	4.5939
PSA	67.08
MR	147.084
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	157.54809
PM7_Total_Energy_ev	-5008.9052
PM7_Electronic_Energy_ev	-43552.98843
PM7_Dipole_Debye	5.9744
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.768
PM7_LUMO_Energy_ev	-0.557
PM7_COSMO_Area_square_ang	484.79
PM7_COSMO_Volue_cubic_ang	540.04
PM7_Electron_Affinity_ev	0.557
PM7_Ionization_Energy_ev	7.768
PM7_Energy_Gap_ev	7.211
PM7_Global_Hardness_ev	3.6055
PM7_Global_Softness_ev	0.2773540424351685
PM7_Chemical_Potential_ev	-4.1625
PM7_Electronigativity_ev	4.1625
PM7_Back_Donation_Energy_ev	-0.901375
PM7_Electrophilicity_ev	2.4027744071557344
OPENEYE_Name	~{N},~{N}-dimethyl-4-[5-[6-(4-methylpiperazin-1-yl)-1~{H}-benzimidazol-2-yl]-1~{H}-benzimidazol-2-yl]aniline
SMILES	c1cc2c(cc1c3nc4ccc(cc4[nH]3)N5CCN(CC5)C)nc([nH]2)c6ccc(cc6)N(C)C
Canonical_SMILES	CN1CCN(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)/f/h28,31H
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)
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:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;4.7834,-1.371,0;4.7832,.364,0;-2.4564,-3.5842,0;.868,.5079,0;-3.457,-3.5883,0;5.7886,-1.371,0;5.7884,.364,0;.868,-1.5037,0;-3.4645,-1.8434,0;4.2858,-.5035,0;0,-1.0058,0;-1.9541,-2.7194,0;1.736,-1.0071,0;1.736,0,0;-2.4588,-1.8479,0;-3.9611,-2.7179,0;6.2962,-.5034,0;3.2858,-.5036,0;-.8653,-1.507,0;-5.455,-3.5917,0;-5.4624,-1.8569,0;-6.4601,-3.596,0;-6.4675,-1.8612,0;-7.9713,-2.735,0;7.7961,.3627,0;7.7962,-1.3694,0;-.9693,-2.5088,0;2.6938,-1.3184,0;2.6938,.311,0;-1.7859,-1.0988,0;-4.9611,-2.7222,0;-6.9713,-2.7307,0;7.2962,-.5034,0;-.4337,.2487,0;4.5327,-1.8037,0;4.5326,.7966,0;-2.206,-4.017,0;.868,1.0079,0;-3.7058,-4.022,0;6.0373,-1.8047,0;6.0371,.7978,0;.8677,-2.0037,0;-3.7151,-1.4107,0;-4.9841,-3.7598,0;-5.5393,-4.0846,0;-5.5508,-1.3648,0;-4.9929,-1.6848,0;-6.3702,-4.0878,0;-6.9285,-3.7708,0;-6.9374,-1.6904,0;-6.3818,-1.3686,0;-7.9734,-2.235,0;-7.9691,-3.235,0;-8.4712,-2.7371,0;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;-1.8905,-.6098,0;
Duplicates	DB04011_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04011_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04011_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04011_p0_t0.sdf