CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108604_p7 (9220)

Formula C₂₉H₃₄N₃O

MW 440.61

InChIKey BZEDPXCOJQWJKA-CMJIWSFMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 67

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 71

Rotat_Bonds 8

Unbranched_Chain 3

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 7.26

logP 6.9196

PSA 33.71

MR 142.255

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 206.30519

PM7_Total_Energy_ev -4866.37155

PM7_Electronic_Energy_ev -49524.52921

PM7_Dipole_Debye 13.49981

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.844

PM7_LUMO_Energy_ev -3.175

PM7_COSMO_Area_square_ang 445.43

PM7_COSMO_Volue_cubic_ang 571.92

PM7_Electron_Affinity_ev 3.175

PM7_Ionization_Energy_ev 10.844

PM7_Energy_Gap_ev 7.669

PM7_Global_Hardness_ev 3.8345

PM7_Global_Softness_ev 0.26079019428869477

PM7_Chemical_Potential_ev -7.0095

PM7_Electronigativity_ev 7.0095

PM7_Back_Donation_Energy_ev -0.958625

PM7_Electrophilicity_ev 6.406714076150736

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

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

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

InChI 1/C29H33N3O/c1-2-9-19-31(18-8-1)20-11-21-32(23-26-16-10-15-24-12-6-7-17-27(24)26)29-22-28(30-33-29)25-13-4-3-5-14-25/h3-7,10,12-17,22H,1-2,8-9,11,18-21,23H2/p+1/fC29H34N3O/h31H/q+1

InChI_3D 1S/C29H33N3O/c1-2-9-19-31(18-8-1)20-11-21-32(23-26-16-10-15-24-12-6-7-17-27(24)26)29-22-28(30-33-29)25-13-4-3-5-14-25/h3-7,10,12-17,22H,1-2,8-9,11,18-21,23H2/p+1

AuxInfo 1/1/N:20,21,1,4,5,2,3,22,23,6,27,7,10,11,9,12,8,24,25,28,29,13,26,14,16,17,15,18,19,30,31,32,33/E:(1,2)(4,5)(8,9)(13,14)(18,19)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;s3;d6;s4;d5;s6;;d7s9;d8s14;d10s11;d12s15;s13s16;d13;;s20;s20;s21;s22;s23;s17;;s27;s27;d18;s24s25s28;s19s26s29;s19s30;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;s31;/rC:-7.6292,7.5169,0;1.3399,8.2094,0;.9585,7.2789,0;-6.7805,8.046,0;-7.6011,6.5173,0;-1.8762,9.5251,0;.7256,8.9992,0;-.0371,7.1381,0;-.8802,9.6585,0;-5.8949,7.5706,0;-6.7154,6.0419,0;-2.2564,8.594,0;-4.0754,6.5298,0;-.2675,8.8682,0;-.6476,7.9371,0;-5.8578,6.5662,0;-1.6405,7.7964,0;-4.9767,6.0932,0;-3.3846,5.8068,0;;1.0058,-.0072,0;-.6197,.7929,0;1.6419,.7688,0;-.3849,1.7722,0;1.4246,1.748,0;-2.0173,6.8701,0;-1.1663,4.3649,0;-.5524,3.5755,0;-1.7801,5.1543,0;-4.8424,5.1007,0;.5218,2.194,0;-2.394,5.9437,0;-3.8536,4.9232,0;-8.0697,7.7534,0;1.8353,8.2773,0;1.2655,6.8842,0;-6.7968,8.5457,0;-8.0265,6.2546,0;-2.182,9.9206,0;.9153,9.4618,0;-.2267,6.6754,0;-.6906,10.1211,0;-5.4706,7.8352,0;-6.7014,5.5421,0;-2.7518,8.5267,0;-3.9866,7.0219,0;.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;-1.5541,6.6817,0;-2.4804,7.0584,0;-1.561,4.058,0;-.7716,4.6718,0;-.1577,3.8824,0;-.9472,3.2686,0;-2.1749,4.8474,0;-1.3854,5.4613,0;.8379,2.5814,0;

Duplicates CHEMBL108604_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108604_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108604_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108604_p7.sdf

Formula	C₂₉H₃₄N₃O
MW	440.61
InChIKey	BZEDPXCOJQWJKA-CMJIWSFMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	67
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	71
Rotat_Bonds	8
Unbranched_Chain	3
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	7.26
logP	6.9196
PSA	33.71
MR	142.255
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	206.30519
PM7_Total_Energy_ev	-4866.37155
PM7_Electronic_Energy_ev	-49524.52921
PM7_Dipole_Debye	13.49981
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.844
PM7_LUMO_Energy_ev	-3.175
PM7_COSMO_Area_square_ang	445.43
PM7_COSMO_Volue_cubic_ang	571.92
PM7_Electron_Affinity_ev	3.175
PM7_Ionization_Energy_ev	10.844
PM7_Energy_Gap_ev	7.669
PM7_Global_Hardness_ev	3.8345
PM7_Global_Softness_ev	0.26079019428869477
PM7_Chemical_Potential_ev	-7.0095
PM7_Electronigativity_ev	7.0095
PM7_Back_Donation_Energy_ev	-0.958625
PM7_Electrophilicity_ev	6.406714076150736
OPENEYE_Name	~{N}-[3-(azepan-1-ium-1-yl)propyl]-~{N}-(1-naphthylmethyl)-3-phenyl-isoxazol-5-amine
SMILES	c1ccc(cc1)c2cc(on2)N(Cc3cccc4c3cccc4)CCC[NH+]5CCCCCC5
Canonical_SMILES	C1CCC[NH+](CC1)CCCN(c1onc(c1)c1ccccc1)Cc1cccc2c1cccc2
InChI	1/C29H33N3O/c1-2-9-19-31(18-8-1)20-11-21-32(23-26-16-10-15-24-12-6-7-17-27(24)26)29-22-28(30-33-29)25-13-4-3-5-14-25/h3-7,10,12-17,22H,1-2,8-9,11,18-21,23H2/p+1/fC29H34N3O/h31H/q+1
InChI_3D	1S/C29H33N3O/c1-2-9-19-31(18-8-1)20-11-21-32(23-26-16-10-15-24-12-6-7-17-27(24)26)29-22-28(30-33-29)25-13-4-3-5-14-25/h3-7,10,12-17,22H,1-2,8-9,11,18-21,23H2/p+1
AuxInfo	1/1/N:20,21,1,4,5,2,3,22,23,6,27,7,10,11,9,12,8,24,25,28,29,13,26,14,16,17,15,18,19,30,31,32,33/E:(1,2)(4,5)(8,9)(13,14)(18,19)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;s3;d6;s4;d5;s6;;d7s9;d8s14;d10s11;d12s15;s13s16;d13;;s20;s20;s21;s22;s23;s17;;s27;s27;d18;s24s25s28;s19s26s29;s19s30;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;s31;/rC:-7.6292,7.5169,0;1.3399,8.2094,0;.9585,7.2789,0;-6.7805,8.046,0;-7.6011,6.5173,0;-1.8762,9.5251,0;.7256,8.9992,0;-.0371,7.1381,0;-.8802,9.6585,0;-5.8949,7.5706,0;-6.7154,6.0419,0;-2.2564,8.594,0;-4.0754,6.5298,0;-.2675,8.8682,0;-.6476,7.9371,0;-5.8578,6.5662,0;-1.6405,7.7964,0;-4.9767,6.0932,0;-3.3846,5.8068,0;;1.0058,-.0072,0;-.6197,.7929,0;1.6419,.7688,0;-.3849,1.7722,0;1.4246,1.748,0;-2.0173,6.8701,0;-1.1663,4.3649,0;-.5524,3.5755,0;-1.7801,5.1543,0;-4.8424,5.1007,0;.5218,2.194,0;-2.394,5.9437,0;-3.8536,4.9232,0;-8.0697,7.7534,0;1.8353,8.2773,0;1.2655,6.8842,0;-6.7968,8.5457,0;-8.0265,6.2546,0;-2.182,9.9206,0;.9153,9.4618,0;-.2267,6.6754,0;-.6906,10.1211,0;-5.4706,7.8352,0;-6.7014,5.5421,0;-2.7518,8.5267,0;-3.9866,7.0219,0;.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;-1.5541,6.6817,0;-2.4804,7.0584,0;-1.561,4.058,0;-.7716,4.6718,0;-.1577,3.8824,0;-.9472,3.2686,0;-2.1749,4.8474,0;-1.3854,5.4613,0;.8379,2.5814,0;
Duplicates	CHEMBL108604_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108604_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108604_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108604_p7.sdf