CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04011_p0_t1 (4307)

Formula C₂₇H₃₀N₇

MW 452.58

InChIKey VMCOQLKKSNQANE-VWGDHOGENA-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 301.12344

PM7_Total_Energy_ev -5016.00386

PM7_Electronic_Energy_ev -43924.42695

PM7_Dipole_Debye 39.24262

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.139

PM7_LUMO_Energy_ev -3.962

PM7_COSMO_Area_square_ang 487.77

PM7_COSMO_Volue_cubic_ang 547.31

PM7_Electron_Affinity_ev 3.962

PM7_Ionization_Energy_ev 9.139

PM7_Energy_Gap_ev 5.177

PM7_Global_Hardness_ev 2.5885

PM7_Global_Softness_ev 0.38632412594166504

PM7_Chemical_Potential_ev -6.5505

PM7_Electronigativity_ev 6.5505

PM7_Back_Donation_Energy_ev -0.647125

PM7_Electrophilicity_ev 8.288400666409117

OPENEYE_Name ~{N},~{N}-dimethyl-4-[6-[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)[nH]c(n2)c6ccc(cc6)N(C)C

Canonical_SMILES C[NH+]1CCN(CC1)c1ccc2c(c1)[nH]c(n2)c1ccc2c(c1)[nH]c(n2)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/h30-31,33H/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:25,26,27,2,3,1,7,8,6,4,5,23,24,21,22,9,10,11,12,18,17,13,14,15,16,19,20,28,29,30,31,33,34,32/E:(1,2)(4,5)(7,8)(12,13)(14,15)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;;d5;d2;s3;;;s2d3;s1d9;s4;s5;s9d13;s10d14;s6d10;s7d8;s11;s12;;;s21;s22;;;;s13d19;s14d20;s15s19;s16s20;s17s21s22;s18s25s26;s23s24s27;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;s34;/rC:;4.7832,1.3698,0;4.7834,-.3652,0;.868,-.4979,0;-3.4624,1.8387,0;-3.9676,2.7024,0;5.7884,1.3698,0;5.7886,-.3652,0;.868,1.5137,0;-2.4615,3.5836,0;4.2858,.5023,0;0,1.0058,0;1.736,-.0013,0;-2.4624,1.8376,0;1.736,1.0058,0;-1.9613,2.7112,0;-3.4672,3.5749,0;6.2962,.5024,0;3.2858,.5022,0;-.8675,1.5033,0;-4.9721,4.4295,0;-3.4748,5.3055,0;-5.4797,5.297,0;-3.9823,6.1731,0;7.7961,1.3685,0;7.7963,-.3636,0;-6.6363,6.759,0;2.6938,-.3126,0;-1.7864,1.091,0;2.6938,1.3168,0;-.9757,2.5044,0;-3.9722,4.438,0;7.2962,.5024,0;-4.9873,6.1731,0;-.4327,-.2506,0;4.5326,1.8024,0;4.5327,-.7979,0;.8677,-.9979,0;-3.7114,1.4051,0;-4.4676,2.7003,0;6.0371,1.8036,0;6.0373,-.7989,0;.868,2.0137,0;-2.2128,4.0173,0;-4.8816,3.9378,0;-5.4408,4.2554,0;-3.0933,5.6288,0;-3.0905,4.9857,0;-5.8602,4.9727,0;-5.8658,5.6147,0;-4.0701,6.6653,0;-3.5131,6.3459,0;7.3631,1.6185,0;8.2292,1.1185,0;8.0461,1.8015,0;8.2292,-.1135,0;7.3633,-.6136,0;8.0463,-.7966,0;-6.8037,6.2878,0;-6.4689,7.2301,0;-7.1074,6.9264,0;2.8483,1.7923,0;-.6051,2.84,0;-4.9023,6.6658,0;

Duplicates DB04011_p0_t1;DB04011_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04011_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04011_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04011_p0_t1.sdf

Formula	C₂₇H₃₀N₇
MW	452.58
InChIKey	VMCOQLKKSNQANE-VWGDHOGENA-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	301.12344
PM7_Total_Energy_ev	-5016.00386
PM7_Electronic_Energy_ev	-43924.42695
PM7_Dipole_Debye	39.24262
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.139
PM7_LUMO_Energy_ev	-3.962
PM7_COSMO_Area_square_ang	487.77
PM7_COSMO_Volue_cubic_ang	547.31
PM7_Electron_Affinity_ev	3.962
PM7_Ionization_Energy_ev	9.139
PM7_Energy_Gap_ev	5.177
PM7_Global_Hardness_ev	2.5885
PM7_Global_Softness_ev	0.38632412594166504
PM7_Chemical_Potential_ev	-6.5505
PM7_Electronigativity_ev	6.5505
PM7_Back_Donation_Energy_ev	-0.647125
PM7_Electrophilicity_ev	8.288400666409117
OPENEYE_Name	~{N},~{N}-dimethyl-4-[6-[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)[nH]c(n2)c6ccc(cc6)N(C)C
Canonical_SMILES	C[NH+]1CCN(CC1)c1ccc2c(c1)[nH]c(n2)c1ccc2c(c1)[nH]c(n2)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/h30-31,33H/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:25,26,27,2,3,1,7,8,6,4,5,23,24,21,22,9,10,11,12,18,17,13,14,15,16,19,20,28,29,30,31,33,34,32/E:(1,2)(4,5)(7,8)(12,13)(14,15)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;;d5;d2;s3;;;s2d3;s1d9;s4;s5;s9d13;s10d14;s6d10;s7d8;s11;s12;;;s21;s22;;;;s13d19;s14d20;s15s19;s16s20;s17s21s22;s18s25s26;s23s24s27;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;s34;/rC:;4.7832,1.3698,0;4.7834,-.3652,0;.868,-.4979,0;-3.4624,1.8387,0;-3.9676,2.7024,0;5.7884,1.3698,0;5.7886,-.3652,0;.868,1.5137,0;-2.4615,3.5836,0;4.2858,.5023,0;0,1.0058,0;1.736,-.0013,0;-2.4624,1.8376,0;1.736,1.0058,0;-1.9613,2.7112,0;-3.4672,3.5749,0;6.2962,.5024,0;3.2858,.5022,0;-.8675,1.5033,0;-4.9721,4.4295,0;-3.4748,5.3055,0;-5.4797,5.297,0;-3.9823,6.1731,0;7.7961,1.3685,0;7.7963,-.3636,0;-6.6363,6.759,0;2.6938,-.3126,0;-1.7864,1.091,0;2.6938,1.3168,0;-.9757,2.5044,0;-3.9722,4.438,0;7.2962,.5024,0;-4.9873,6.1731,0;-.4327,-.2506,0;4.5326,1.8024,0;4.5327,-.7979,0;.8677,-.9979,0;-3.7114,1.4051,0;-4.4676,2.7003,0;6.0371,1.8036,0;6.0373,-.7989,0;.868,2.0137,0;-2.2128,4.0173,0;-4.8816,3.9378,0;-5.4408,4.2554,0;-3.0933,5.6288,0;-3.0905,4.9857,0;-5.8602,4.9727,0;-5.8658,5.6147,0;-4.0701,6.6653,0;-3.5131,6.3459,0;7.3631,1.6185,0;8.2292,1.1185,0;8.0461,1.8015,0;8.2292,-.1135,0;7.3633,-.6136,0;8.0463,-.7966,0;-6.8037,6.2878,0;-6.4689,7.2301,0;-7.1074,6.9264,0;2.8483,1.7923,0;-.6051,2.84,0;-4.9023,6.6658,0;
Duplicates	DB04011_p0_t1;DB04011_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04011_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04011_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04011_p0_t1.sdf