CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191979_p7 (2534335)

Formula C₂₇H₃₃N₆O

MW 457.6

InChIKey VPJWDMCKSJWQSU-GQKUFFLUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 67

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 71

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 5.35

logP 4.8121

PSA 68.78

MR 139.069

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 254.9978

PM7_Total_Energy_ev -5164.89686

PM7_Electronic_Energy_ev -46055.49758

PM7_Dipole_Debye 14.09505

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.09

PM7_LUMO_Energy_ev -3.914

PM7_COSMO_Area_square_ang 506.71

PM7_COSMO_Volue_cubic_ang 580.69

PM7_Electron_Affinity_ev 3.914

PM7_Ionization_Energy_ev 11.09

PM7_Energy_Gap_ev 7.176

PM7_Global_Hardness_ev 3.588

PM7_Global_Softness_ev 0.2787068004459309

PM7_Chemical_Potential_ev -7.502

PM7_Electronigativity_ev 7.502

PM7_Back_Donation_Energy_ev -0.897

PM7_Electrophilicity_ev 7.842809921962096

OPENEYE_Name ~{N}-[4-(4-benzhydryloxypiperidin-1-ium-1-yl)butyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

SMILES c1ccc(cc1)C(c2ccccc2)OC3CC[NH+](CC3)CCCCNc4ccc5nncn5n4

Canonical_SMILES C(CC[N@@H+]1CC[C@H](CC1)OC(c1ccccc1)c1ccccc1)CNc1ccc2n(n1)cnn2

InChI 1/C27H32N6O/c1-3-9-22(10-4-1)27(23-11-5-2-6-12-23)34-24-15-19-32(20-16-24)18-8-7-17-28-25-13-14-26-30-29-21-33(26)31-25/h1-6,9-14,21,24,27H,7-8,15-20H2,(H,28,31)/p+1/fC27H33N6O/h28,32H/q+1

InChI_3D 1S/C27H32N6O/c1-3-9-22(10-4-1)27(23-11-5-2-6-12-23)34-24-15-19-32(20-16-24)18-8-7-17-28-25-13-14-26-30-29-21-33(26)31-25/h1-6,9-14,21,24,27H,7-8,15-20H2,(H,28,31)/p+1

AuxInfo 1/1/N:1,2,3,4,5,6,24,23,7,8,9,10,16,15,18,19,26,25,20,21,11,12,13,22,17,14,27,33,28,29,30,32,31,34/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)(19,20)(22,23)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d7s8;d9s10;;s14;d15;s16;;;s18;s19;s18s19;;s23;s23;s24;s12s13;d11;d14s28;d17;s11s14s30;s20s21s25;s17s26;s22s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s15;s16;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s33;s32;/rC:-2.1604,-15.3067,0;-5.915,-11.5406,0;-3.0271,-14.8079,0;-1.2921,-14.8106,0;-5.4162,-10.6738,0;-5.4188,-12.4088,0;-3.0256,-13.8027,0;-1.2906,-13.8054,0;-4.411,-10.6754,0;-4.4136,-12.4104,0;2.6938,-1.3184,0;-2.1573,-13.2963,0;-3.9046,-11.5436,0;1.736,0,0;.868,.5079,0;;0,-1.0058,0;-2.4946,-7.8574,0;-1.1662,-8.9734,0;-1.8481,-7.0878,0;-.5196,-8.2037,0;-2.1504,-8.7963,0;-.8611,-4.507,0;-.8625,-3.507,0;-.8597,-5.507,0;-.8639,-2.507,0;-2.1546,-11.5463,0;3.2858,-.5036,0;2.6938,.311,0;.868,-1.5037,0;1.736,-1.0071,0;-.8573,-7.257,0;-.8653,-1.507,0;-2.1531,-10.5463,0;-2.1611,-15.8067,0;-6.415,-11.5398,0;-3.4601,-15.0579,0;-.8598,-15.0618,0;-5.6661,-10.2408,0;-5.6701,-12.8411,0;-3.4589,-13.5533,0;-.8564,-13.5573,0;-4.1616,-10.242,0;-4.1656,-12.8445,0;2.8483,-1.7939,0;.868,1.0079,0;-.4337,.2487,0;-2.9273,-8.108,0;-2.8162,-7.4745,0;-.7335,-9.2241,0;-1.3383,-9.4428,0;-2.2814,-6.8384,0;-1.6786,-6.6173,0;-.0855,-7.9557,0;-.1992,-8.5876,0;-2.6428,-8.8834,0;-.3611,-4.5063,0;-1.3611,-4.5077,0;-1.3625,-3.5077,0;-.3625,-3.5063,0;-.3597,-5.5063,0;-1.3597,-5.5077,0;-1.3639,-2.5077,0;-.3639,-2.5063,0;-1.6546,-11.5471,0;-1.2987,-1.2576,0;-.3646,-7.1714,0;

Duplicates CHEMBL5191979_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191979_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191979_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191979_p7.sdf

Formula	C₂₇H₃₃N₆O
MW	457.6
InChIKey	VPJWDMCKSJWQSU-GQKUFFLUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	67
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	71
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	5.35
logP	4.8121
PSA	68.78
MR	139.069
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	254.9978
PM7_Total_Energy_ev	-5164.89686
PM7_Electronic_Energy_ev	-46055.49758
PM7_Dipole_Debye	14.09505
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.09
PM7_LUMO_Energy_ev	-3.914
PM7_COSMO_Area_square_ang	506.71
PM7_COSMO_Volue_cubic_ang	580.69
PM7_Electron_Affinity_ev	3.914
PM7_Ionization_Energy_ev	11.09
PM7_Energy_Gap_ev	7.176
PM7_Global_Hardness_ev	3.588
PM7_Global_Softness_ev	0.2787068004459309
PM7_Chemical_Potential_ev	-7.502
PM7_Electronigativity_ev	7.502
PM7_Back_Donation_Energy_ev	-0.897
PM7_Electrophilicity_ev	7.842809921962096
OPENEYE_Name	~{N}-[4-(4-benzhydryloxypiperidin-1-ium-1-yl)butyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILES	c1ccc(cc1)C(c2ccccc2)OC3CC[NH+](CC3)CCCCNc4ccc5nncn5n4
Canonical_SMILES	C(CC[N@@H+]1CC[C@H](CC1)OC(c1ccccc1)c1ccccc1)CNc1ccc2n(n1)cnn2
InChI	1/C27H32N6O/c1-3-9-22(10-4-1)27(23-11-5-2-6-12-23)34-24-15-19-32(20-16-24)18-8-7-17-28-25-13-14-26-30-29-21-33(26)31-25/h1-6,9-14,21,24,27H,7-8,15-20H2,(H,28,31)/p+1/fC27H33N6O/h28,32H/q+1
InChI_3D	1S/C27H32N6O/c1-3-9-22(10-4-1)27(23-11-5-2-6-12-23)34-24-15-19-32(20-16-24)18-8-7-17-28-25-13-14-26-30-29-21-33(26)31-25/h1-6,9-14,21,24,27H,7-8,15-20H2,(H,28,31)/p+1
AuxInfo	1/1/N:1,2,3,4,5,6,24,23,7,8,9,10,16,15,18,19,26,25,20,21,11,12,13,22,17,14,27,33,28,29,30,32,31,34/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)(19,20)(22,23)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d7s8;d9s10;;s14;d15;s16;;;s18;s19;s18s19;;s23;s23;s24;s12s13;d11;d14s28;d17;s11s14s30;s20s21s25;s17s26;s22s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s15;s16;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s33;s32;/rC:-2.1604,-15.3067,0;-5.915,-11.5406,0;-3.0271,-14.8079,0;-1.2921,-14.8106,0;-5.4162,-10.6738,0;-5.4188,-12.4088,0;-3.0256,-13.8027,0;-1.2906,-13.8054,0;-4.411,-10.6754,0;-4.4136,-12.4104,0;2.6938,-1.3184,0;-2.1573,-13.2963,0;-3.9046,-11.5436,0;1.736,0,0;.868,.5079,0;;0,-1.0058,0;-2.4946,-7.8574,0;-1.1662,-8.9734,0;-1.8481,-7.0878,0;-.5196,-8.2037,0;-2.1504,-8.7963,0;-.8611,-4.507,0;-.8625,-3.507,0;-.8597,-5.507,0;-.8639,-2.507,0;-2.1546,-11.5463,0;3.2858,-.5036,0;2.6938,.311,0;.868,-1.5037,0;1.736,-1.0071,0;-.8573,-7.257,0;-.8653,-1.507,0;-2.1531,-10.5463,0;-2.1611,-15.8067,0;-6.415,-11.5398,0;-3.4601,-15.0579,0;-.8598,-15.0618,0;-5.6661,-10.2408,0;-5.6701,-12.8411,0;-3.4589,-13.5533,0;-.8564,-13.5573,0;-4.1616,-10.242,0;-4.1656,-12.8445,0;2.8483,-1.7939,0;.868,1.0079,0;-.4337,.2487,0;-2.9273,-8.108,0;-2.8162,-7.4745,0;-.7335,-9.2241,0;-1.3383,-9.4428,0;-2.2814,-6.8384,0;-1.6786,-6.6173,0;-.0855,-7.9557,0;-.1992,-8.5876,0;-2.6428,-8.8834,0;-.3611,-4.5063,0;-1.3611,-4.5077,0;-1.3625,-3.5077,0;-.3625,-3.5063,0;-.3597,-5.5063,0;-1.3597,-5.5077,0;-1.3639,-2.5077,0;-.3639,-2.5063,0;-1.6546,-11.5471,0;-1.2987,-1.2576,0;-.3646,-7.1714,0;
Duplicates	CHEMBL5191979_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191979_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191979_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191979_p7.sdf