CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07075_p7 (6430)

Formula C₂₃H₂₆N₆

MW 386.5

InChIKey WBKUBPBCFYCSRT-HKRYUHFGNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 55

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.28

logP 3.18888

PSA 100.34

MR 121.534

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 490.60461

PM7_Total_Energy_ev -4275.56468

PM7_Electronic_Energy_ev -35846.67998

PM7_Dipole_Debye 58.52959

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.345

PM7_LUMO_Energy_ev -6.73

PM7_COSMO_Area_square_ang 424.01

PM7_COSMO_Volue_cubic_ang 480.01

PM7_Electron_Affinity_ev 6.73

PM7_Ionization_Energy_ev 12.345

PM7_Energy_Gap_ev 5.615

PM7_Global_Hardness_ev 2.8075

PM7_Global_Softness_ev 0.3561887800534283

PM7_Chemical_Potential_ev -9.5375

PM7_Electronigativity_ev 9.5375

PM7_Back_Donation_Energy_ev -0.701875

PM7_Electrophilicity_ev 16.20016139804096

OPENEYE_Name [1-[[2-(6-cyano-1~{H}-indazol-3-yl)-1~{H}-indol-5-yl]methyl]piperidin-1-ium-4-yl]methylammonium

SMILES C(#N)c1ccc2c(c1)[nH]nc2c3cc4cc(ccc4[nH]3)C[NH+]5CCC(CC5)C[NH3+]

Canonical_SMILES [NH3+]C[C@@H]1CC[N@H+](CC1)Cc1ccc2c(c1)cc([nH]2)c1n[nH]c2c1ccc(c2)C#N

InChI 1/C23H24N6/c24-12-15-5-7-29(8-6-15)14-17-2-4-20-18(9-17)11-22(26-20)23-19-3-1-16(13-25)10-21(19)27-28-23/h1-4,9-11,15,26H,5-8,12,14,24H2,(H,27,28)/p+2/fC23H26N6/h24,27,29H/q+2

InChI_3D 1S/C23H24N6/c24-12-15-5-7-29(8-6-15)14-17-2-4-20-18(9-17)11-22(26-20)23-19-3-1-16(13-25)10-21(19)27-28-23/h1-4,9-11,15,26H,5-8,12,14,24H2,(H,27,28)/p+2

AuxInfo 1/1/N:2,4,3,5,17,18,19,20,7,6,8,23,1,22,21,9,12,11,10,13,14,16,15,29,24,26,27,25,28/E:(5,6)(7,8)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCNNNNN+N+HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;d4;;;;s1s2d6;s3;s7s8;s4d7;s5d11;s6d10;s10;d8s15;;;s17;s18;s17s18;s12;s21;t1;d15;s13s16;s14s25;s19s20s22;s23;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s23;s23;s26;s27;s29;s29;s28;s29;/rC:-.8675,1.5033,0;;.868,-.4979,0;3.5389,-4.5443,0;2.7876,-3.8757,0;.868,1.5137,0;4.7009,-3.2543,0;3.9606,-1.575,0;0,1.0058,0;1.736,-.0013,0;3.9604,-2.5821,0;4.4955,-4.2336,0;3.0027,-2.8932,0;1.736,1.0058,0;2.6938,-.3126,0;3.0028,-1.2637,0;5.8921,-7.6895,0;7.6104,-7.4491,0;5.7529,-6.694,0;7.4711,-6.4536,0;6.8202,-8.062,0;5.2396,-4.9017,0;8.1188,-9.235,0;-1.735,2.0008,0;3.2858,.5022,0;2.4109,-2.0784,0;2.6938,1.3168,0;6.5416,-6.071,0;8.8609,-9.9053,0;-.4327,-.2506,0;.8677,-.9979,0;3.4364,-5.0337,0;2.3121,-4.0301,0;.868,2.0137,0;5.1765,-3.1001,0;4.3652,-1.2812,0;5.7888,-8.1787,0;5.3924,-7.6722,0;8.0862,-7.2953,0;7.844,-7.8912,0;5.2775,-6.8491,0;5.5167,-6.2533,0;7.5773,-5.965,0;7.9708,-6.4723,0;6.5554,-8.4861,0;5.5736,-4.5297,0;4.9055,-5.2737,0;8.454,-8.864,0;7.7837,-9.6061,0;1.9109,-2.0783,0;2.8483,1.7923,0;9.1961,-9.5343,0;8.5257,-10.2764,0;6.8077,-5.6476,0;9.2319,-10.2405,0;

Duplicates DB07075_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07075_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07075_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07075_p7.sdf

Formula	C₂₃H₂₆N₆
MW	386.5
InChIKey	WBKUBPBCFYCSRT-HKRYUHFGNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	55
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.28
logP	3.18888
PSA	100.34
MR	121.534
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	490.60461
PM7_Total_Energy_ev	-4275.56468
PM7_Electronic_Energy_ev	-35846.67998
PM7_Dipole_Debye	58.52959
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.345
PM7_LUMO_Energy_ev	-6.73
PM7_COSMO_Area_square_ang	424.01
PM7_COSMO_Volue_cubic_ang	480.01
PM7_Electron_Affinity_ev	6.73
PM7_Ionization_Energy_ev	12.345
PM7_Energy_Gap_ev	5.615
PM7_Global_Hardness_ev	2.8075
PM7_Global_Softness_ev	0.3561887800534283
PM7_Chemical_Potential_ev	-9.5375
PM7_Electronigativity_ev	9.5375
PM7_Back_Donation_Energy_ev	-0.701875
PM7_Electrophilicity_ev	16.20016139804096
OPENEYE_Name	[1-[[2-(6-cyano-1~{H}-indazol-3-yl)-1~{H}-indol-5-yl]methyl]piperidin-1-ium-4-yl]methylammonium
SMILES	C(#N)c1ccc2c(c1)[nH]nc2c3cc4cc(ccc4[nH]3)C[NH+]5CCC(CC5)C[NH3+]
Canonical_SMILES	[NH3+]C[C@@H]1CC[N@H+](CC1)Cc1ccc2c(c1)cc([nH]2)c1n[nH]c2c1ccc(c2)C#N
InChI	1/C23H24N6/c24-12-15-5-7-29(8-6-15)14-17-2-4-20-18(9-17)11-22(26-20)23-19-3-1-16(13-25)10-21(19)27-28-23/h1-4,9-11,15,26H,5-8,12,14,24H2,(H,27,28)/p+2/fC23H26N6/h24,27,29H/q+2
InChI_3D	1S/C23H24N6/c24-12-15-5-7-29(8-6-15)14-17-2-4-20-18(9-17)11-22(26-20)23-19-3-1-16(13-25)10-21(19)27-28-23/h1-4,9-11,15,26H,5-8,12,14,24H2,(H,27,28)/p+2
AuxInfo	1/1/N:2,4,3,5,17,18,19,20,7,6,8,23,1,22,21,9,12,11,10,13,14,16,15,29,24,26,27,25,28/E:(5,6)(7,8)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCNNNNN+N+HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;d4;;;;s1s2d6;s3;s7s8;s4d7;s5d11;s6d10;s10;d8s15;;;s17;s18;s17s18;s12;s21;t1;d15;s13s16;s14s25;s19s20s22;s23;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s23;s23;s26;s27;s29;s29;s28;s29;/rC:-.8675,1.5033,0;;.868,-.4979,0;3.5389,-4.5443,0;2.7876,-3.8757,0;.868,1.5137,0;4.7009,-3.2543,0;3.9606,-1.575,0;0,1.0058,0;1.736,-.0013,0;3.9604,-2.5821,0;4.4955,-4.2336,0;3.0027,-2.8932,0;1.736,1.0058,0;2.6938,-.3126,0;3.0028,-1.2637,0;5.8921,-7.6895,0;7.6104,-7.4491,0;5.7529,-6.694,0;7.4711,-6.4536,0;6.8202,-8.062,0;5.2396,-4.9017,0;8.1188,-9.235,0;-1.735,2.0008,0;3.2858,.5022,0;2.4109,-2.0784,0;2.6938,1.3168,0;6.5416,-6.071,0;8.8609,-9.9053,0;-.4327,-.2506,0;.8677,-.9979,0;3.4364,-5.0337,0;2.3121,-4.0301,0;.868,2.0137,0;5.1765,-3.1001,0;4.3652,-1.2812,0;5.7888,-8.1787,0;5.3924,-7.6722,0;8.0862,-7.2953,0;7.844,-7.8912,0;5.2775,-6.8491,0;5.5167,-6.2533,0;7.5773,-5.965,0;7.9708,-6.4723,0;6.5554,-8.4861,0;5.5736,-4.5297,0;4.9055,-5.2737,0;8.454,-8.864,0;7.7837,-9.6061,0;1.9109,-2.0783,0;2.8483,1.7923,0;9.1961,-9.5343,0;8.5257,-10.2764,0;6.8077,-5.6476,0;9.2319,-10.2405,0;
Duplicates	DB07075_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07075_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07075_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07075_p7.sdf