CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109564_p7 (10286)

Formula C₃₀H₃₆N₃O

MW 454.63

InChIKey DQFGAWFTFPIORA-VTFSWWIYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 70

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 74

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 7.75

logP 7.3097

PSA 33.71

MR 147.062

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 197.2669

PM7_Total_Energy_ev -5016.4749

PM7_Electronic_Energy_ev -52470.25871

PM7_Dipole_Debye 11.92162

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.855

PM7_LUMO_Energy_ev -3.048

PM7_COSMO_Area_square_ang 460.33

PM7_COSMO_Volue_cubic_ang 590.03

PM7_Electron_Affinity_ev 3.048

PM7_Ionization_Energy_ev 10.855

PM7_Energy_Gap_ev 7.807

PM7_Global_Hardness_ev 3.9035

PM7_Global_Softness_ev 0.2561803509670808

PM7_Chemical_Potential_ev -6.9515

PM7_Electronigativity_ev 6.9515

PM7_Back_Donation_Energy_ev -0.975875

PM7_Electrophilicity_ev 6.189746669655437

OPENEYE_Name ~{N}-[4-(azepan-1-ium-1-yl)butyl]-~{N}-(1-naphthylmethyl)-3-phenyl-isoxazol-5-amine

SMILES c1ccc(cc1)c2cc(on2)N(Cc3cccc4c3cccc4)CCCC[NH+]5CCCCCC5

Canonical_SMILES C1CCC[NH+](CC1)CCCCN(c1onc(c1)c1ccccc1)Cc1cccc2c1cccc2

InChI 1/C30H35N3O/c1-2-9-20-32(19-8-1)21-10-11-22-33(24-27-17-12-16-25-13-6-7-18-28(25)27)30-23-29(31-34-30)26-14-4-3-5-15-26/h3-7,12-18,23H,1-2,8-11,19-22,24H2/p+1/fC30H36N3O/h32H/q+1

InChI_3D 1S/C30H35N3O/c1-2-9-20-32(19-8-1)21-10-11-22-33(24-27-17-12-16-25-13-6-7-18-28(25)27)30-23-29(31-34-30)26-14-4-3-5-15-26/h3-7,12-18,23H,1-2,8-11,19-22,24H2/p+1

AuxInfo 1/1/N:20,21,1,4,5,2,3,22,23,27,28,6,7,10,11,9,12,8,24,25,29,30,13,26,14,16,17,15,18,19,31,32,33,34/E:(1,2)(4,5)(8,9)(14,15)(19,20)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;s3;d6;s4;d5;s6;;d7s9;d8s14;d10s11;d12s15;s13s16;d13;;s20;s20;s21;s22;s23;s17;;s27;s27;s28;d18;s24s25s29;s19s26s30;s19s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s32;/rC:-8.243,8.3063,0;.726,8.9989,0;.3447,8.0683,0;-7.3944,8.8354,0;-8.2149,7.3067,0;-2.4901,10.3145,0;.1117,9.7886,0;-.651,7.9275,0;-1.4941,10.4479,0;-6.5087,8.36,0;-7.3292,6.8313,0;-2.8702,9.3834,0;-4.6892,7.3193,0;-.8813,9.6576,0;-1.2615,8.7265,0;-6.4716,7.3556,0;-2.2544,8.5858,0;-5.5905,6.8827,0;-3.9984,6.5963,0;;1.0058,-.0072,0;-.6197,.7929,0;1.6419,.7688,0;-.3849,1.7722,0;1.4246,1.748,0;-2.6311,7.6595,0;-1.1663,4.3649,0;-1.7801,5.1543,0;-.5524,3.5755,0;-2.394,5.9437,0;-5.4562,5.8901,0;.5218,2.194,0;-3.0079,6.7332,0;-4.4674,5.7126,0;-8.6836,8.5428,0;1.2214,9.0667,0;.6517,7.6736,0;-7.4106,9.3352,0;-8.6404,7.044,0;-2.7959,10.7101,0;.3015,10.2512,0;-.8406,7.4649,0;-1.3044,10.9105,0;-6.0844,8.6246,0;-7.3152,6.3315,0;-3.3657,9.3162,0;-4.6004,7.8113,0;.1073,-.4883,0;-.4524,-.2129,0;1.4538,-.2292,0;.89,-.4936,0;-.9354,.4052,0;-1.0679,1.0146,0;2.0942,.9819,0;1.9493,.3745,0;-.8849,1.7781,0;-.49,2.261,0;1.5401,2.2345,0;1.9246,1.7443,0;-2.168,7.4711,0;-3.0943,7.8479,0;-.7716,4.6718,0;-1.561,4.058,0;-2.1749,4.8474,0;-1.3854,5.4613,0;-.1577,3.8824,0;-.9472,3.2686,0;-2.7887,5.6368,0;-1.9993,6.2507,0;.8379,2.5814,0;

Duplicates CHEMBL109564_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109564_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109564_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109564_p7.sdf

Formula	C₃₀H₃₆N₃O
MW	454.63
InChIKey	DQFGAWFTFPIORA-VTFSWWIYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	70
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	74
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	7.75
logP	7.3097
PSA	33.71
MR	147.062
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	197.2669
PM7_Total_Energy_ev	-5016.4749
PM7_Electronic_Energy_ev	-52470.25871
PM7_Dipole_Debye	11.92162
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.855
PM7_LUMO_Energy_ev	-3.048
PM7_COSMO_Area_square_ang	460.33
PM7_COSMO_Volue_cubic_ang	590.03
PM7_Electron_Affinity_ev	3.048
PM7_Ionization_Energy_ev	10.855
PM7_Energy_Gap_ev	7.807
PM7_Global_Hardness_ev	3.9035
PM7_Global_Softness_ev	0.2561803509670808
PM7_Chemical_Potential_ev	-6.9515
PM7_Electronigativity_ev	6.9515
PM7_Back_Donation_Energy_ev	-0.975875
PM7_Electrophilicity_ev	6.189746669655437
OPENEYE_Name	~{N}-[4-(azepan-1-ium-1-yl)butyl]-~{N}-(1-naphthylmethyl)-3-phenyl-isoxazol-5-amine
SMILES	c1ccc(cc1)c2cc(on2)N(Cc3cccc4c3cccc4)CCCC[NH+]5CCCCCC5
Canonical_SMILES	C1CCC[NH+](CC1)CCCCN(c1onc(c1)c1ccccc1)Cc1cccc2c1cccc2
InChI	1/C30H35N3O/c1-2-9-20-32(19-8-1)21-10-11-22-33(24-27-17-12-16-25-13-6-7-18-28(25)27)30-23-29(31-34-30)26-14-4-3-5-15-26/h3-7,12-18,23H,1-2,8-11,19-22,24H2/p+1/fC30H36N3O/h32H/q+1
InChI_3D	1S/C30H35N3O/c1-2-9-20-32(19-8-1)21-10-11-22-33(24-27-17-12-16-25-13-6-7-18-28(25)27)30-23-29(31-34-30)26-14-4-3-5-15-26/h3-7,12-18,23H,1-2,8-11,19-22,24H2/p+1
AuxInfo	1/1/N:20,21,1,4,5,2,3,22,23,27,28,6,7,10,11,9,12,8,24,25,29,30,13,26,14,16,17,15,18,19,31,32,33,34/E:(1,2)(4,5)(8,9)(14,15)(19,20)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;s3;d6;s4;d5;s6;;d7s9;d8s14;d10s11;d12s15;s13s16;d13;;s20;s20;s21;s22;s23;s17;;s27;s27;s28;d18;s24s25s29;s19s26s30;s19s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s32;/rC:-8.243,8.3063,0;.726,8.9989,0;.3447,8.0683,0;-7.3944,8.8354,0;-8.2149,7.3067,0;-2.4901,10.3145,0;.1117,9.7886,0;-.651,7.9275,0;-1.4941,10.4479,0;-6.5087,8.36,0;-7.3292,6.8313,0;-2.8702,9.3834,0;-4.6892,7.3193,0;-.8813,9.6576,0;-1.2615,8.7265,0;-6.4716,7.3556,0;-2.2544,8.5858,0;-5.5905,6.8827,0;-3.9984,6.5963,0;;1.0058,-.0072,0;-.6197,.7929,0;1.6419,.7688,0;-.3849,1.7722,0;1.4246,1.748,0;-2.6311,7.6595,0;-1.1663,4.3649,0;-1.7801,5.1543,0;-.5524,3.5755,0;-2.394,5.9437,0;-5.4562,5.8901,0;.5218,2.194,0;-3.0079,6.7332,0;-4.4674,5.7126,0;-8.6836,8.5428,0;1.2214,9.0667,0;.6517,7.6736,0;-7.4106,9.3352,0;-8.6404,7.044,0;-2.7959,10.7101,0;.3015,10.2512,0;-.8406,7.4649,0;-1.3044,10.9105,0;-6.0844,8.6246,0;-7.3152,6.3315,0;-3.3657,9.3162,0;-4.6004,7.8113,0;.1073,-.4883,0;-.4524,-.2129,0;1.4538,-.2292,0;.89,-.4936,0;-.9354,.4052,0;-1.0679,1.0146,0;2.0942,.9819,0;1.9493,.3745,0;-.8849,1.7781,0;-.49,2.261,0;1.5401,2.2345,0;1.9246,1.7443,0;-2.168,7.4711,0;-3.0943,7.8479,0;-.7716,4.6718,0;-1.561,4.058,0;-2.1749,4.8474,0;-1.3854,5.4613,0;-.1577,3.8824,0;-.9472,3.2686,0;-2.7887,5.6368,0;-1.9993,6.2507,0;.8379,2.5814,0;
Duplicates	CHEMBL109564_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109564_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109564_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109564_p7.sdf