CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198207_p7 (2541129)

Formula C₃₀H₄₄N₅O₃

MW 522.71

InChIKey AMCBQUKTFKFPMN-LCTHJZMKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 82

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 86

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.88

logP 5.6409

PSA 89.69

MR 154.566

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 48.77688

PM7_Total_Energy_ev -6089.59836

PM7_Electronic_Energy_ev -67668.58553

PM7_Dipole_Debye 10.47821

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.076

PM7_LUMO_Energy_ev -2.576

PM7_COSMO_Area_square_ang 505.46

PM7_COSMO_Volue_cubic_ang 685.73

PM7_Electron_Affinity_ev 2.576

PM7_Ionization_Energy_ev 11.076

PM7_Energy_Gap_ev 8.5

PM7_Global_Hardness_ev 4.25

PM7_Global_Softness_ev 0.23529411764705882

PM7_Chemical_Potential_ev -6.826

PM7_Electronigativity_ev 6.826

PM7_Back_Donation_Energy_ev -1.0625

PM7_Electrophilicity_ev 5.481679529411765

OPENEYE_Name ~{N}-[(1~{S})-3-(cyclobutylamino)-3-oxo-1-(2-piperidin-1-ium-1-ylethyl)propyl]-1-cyclopentyl-5-(2-methoxyphenyl)pyrazole-3-carboxamide

SMILES c1ccc(c(c1)c2cc(nn2C3CCCC3)C(=O)NC(CC(=O)NC4CCC4)CC[NH+]5CCCCC5)OC

Canonical_SMILES COc1ccccc1c1cc(nn1C1CCCC1)C(=O)N[C@H](CC(=O)NC1CCC1)CC[NH+]1CCCCC1

InChI 1/C30H43N5O3/c1-38-28-15-6-5-14-25(28)27-21-26(33-35(27)24-12-3-4-13-24)30(37)32-23(16-19-34-17-7-2-8-18-34)20-29(36)31-22-10-9-11-22/h5-6,14-15,21-24H,2-4,7-13,16-20H2,1H3,(H,31,36)(H,32,37)/p+1/fC30H44N5O3/h31-32,34H/q+1

InChI_3D 1S/C30H43N5O3/c1-38-28-15-6-5-14-25(28)27-21-26(33-35(27)24-12-3-4-13-24)30(37)32-23(16-19-34-17-7-2-8-18-34)20-29(36)31-22-10-9-11-22/h5-6,14-15,21-24H,2-4,7-13,16-20H2,1H3,(H,31,36)(H,32,37)/p+1/t23-/m0/s1

AuxInfo 1/1/N:26,14,12,13,1,2,16,17,15,20,21,18,19,3,4,28,22,23,29,27,5,25,30,24,6,9,8,7,11,10,35,34,31,33,32,37,36,38/E:(3,4)(7,8)(10,11)(12,13)(17,18)/F:m/E:m/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;d5s6;s5;s9;;;s12;;;s14;s14;s12;s13;s15;s15;s16;s17;s18s19;s20s21;;s11;;s28;s27s28;d9;s8s24s31;s22s23s29;s10s30;s11s25;d10;d11;s7s26;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s34;s35;s33;/rC:1.2338,10.7459,0;.516,11.4422,0;.9953,9.7747,0;-.45,11.1645,0;-1.1369,8.1485,0;.0293,9.497,0;-.6983,10.1905,0;-.2092,8.5259,0;-1.0621,7.1514,0;-1.8269,6.5071,0;-3.7047,6.4079,0;3.0929,6.5526,0;3.7079,7.3432,0;;-5.213,8.4061,0;-.8675,.4975,0;.8675,.4975,0;2.1504,6.8909,0;3.1429,8.1736,0;-4.5687,7.6414,0;-5.9777,7.7618,0;-.8675,1.5027,0;.8675,1.5027,0;2.1835,7.8904,0;-5.3334,6.9971,0;-2.3792,10.6085,0;-3.0604,5.6431,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-2.4161,4.8783,0;-.0917,6.9083,0;.4383,7.7617,0;0,2.0104,0;-1.6513,5.5226,0;-4.6892,6.2323,0;-2.7673,6.8472,0;-3.3645,7.3482,0;-1.6594,9.9143,0;1.7144,10.884,0;.6374,11.9273,0;1.3557,9.4281,0;-.8089,11.5127,0;-1.5619,8.4119,0;3.5177,6.2888,0;2.8754,6.1024,0;4.0898,7.6659,0;4.0685,6.9968,0;.321,-.3833,0;-.321,-.3833,0;-5.5351,8.7885,0;-4.8306,8.7283,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;2.0311,6.4054,0;1.6551,6.9592,0;2.9525,8.636,0;3.5831,8.4107,0;-4.1863,7.9635,0;-4.2465,7.259,0;-6.3601,7.4397,0;-6.2999,8.1442,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;2.0939,8.3823,0;-5.7158,6.6749,0;-2.0321,10.9684,0;-2.7263,10.2486,0;-2.7391,10.9556,0;-3.4428,5.321,0;-2.678,5.9652,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-.7451,3.6709,0;-1.5099,3.0266,0;-2.7985,4.5562,0;-1.1811,5.3525,0;-4.8592,5.7621,0;.3221,2.3928,0;

Duplicates CHEMBL5198207_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198207_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198207_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198207_p7.sdf

Formula	C₃₀H₄₄N₅O₃
MW	522.71
InChIKey	AMCBQUKTFKFPMN-LCTHJZMKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	82
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	86
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.88
logP	5.6409
PSA	89.69
MR	154.566
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	48.77688
PM7_Total_Energy_ev	-6089.59836
PM7_Electronic_Energy_ev	-67668.58553
PM7_Dipole_Debye	10.47821
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.076
PM7_LUMO_Energy_ev	-2.576
PM7_COSMO_Area_square_ang	505.46
PM7_COSMO_Volue_cubic_ang	685.73
PM7_Electron_Affinity_ev	2.576
PM7_Ionization_Energy_ev	11.076
PM7_Energy_Gap_ev	8.5
PM7_Global_Hardness_ev	4.25
PM7_Global_Softness_ev	0.23529411764705882
PM7_Chemical_Potential_ev	-6.826
PM7_Electronigativity_ev	6.826
PM7_Back_Donation_Energy_ev	-1.0625
PM7_Electrophilicity_ev	5.481679529411765
OPENEYE_Name	~{N}-[(1~{S})-3-(cyclobutylamino)-3-oxo-1-(2-piperidin-1-ium-1-ylethyl)propyl]-1-cyclopentyl-5-(2-methoxyphenyl)pyrazole-3-carboxamide
SMILES	c1ccc(c(c1)c2cc(nn2C3CCCC3)C(=O)NC(CC(=O)NC4CCC4)CC[NH+]5CCCCC5)OC
Canonical_SMILES	COc1ccccc1c1cc(nn1C1CCCC1)C(=O)N[C@H](CC(=O)NC1CCC1)CC[NH+]1CCCCC1
InChI	1/C30H43N5O3/c1-38-28-15-6-5-14-25(28)27-21-26(33-35(27)24-12-3-4-13-24)30(37)32-23(16-19-34-17-7-2-8-18-34)20-29(36)31-22-10-9-11-22/h5-6,14-15,21-24H,2-4,7-13,16-20H2,1H3,(H,31,36)(H,32,37)/p+1/fC30H44N5O3/h31-32,34H/q+1
InChI_3D	1S/C30H43N5O3/c1-38-28-15-6-5-14-25(28)27-21-26(33-35(27)24-12-3-4-13-24)30(37)32-23(16-19-34-17-7-2-8-18-34)20-29(36)31-22-10-9-11-22/h5-6,14-15,21-24H,2-4,7-13,16-20H2,1H3,(H,31,36)(H,32,37)/p+1/t23-/m0/s1
AuxInfo	1/1/N:26,14,12,13,1,2,16,17,15,20,21,18,19,3,4,28,22,23,29,27,5,25,30,24,6,9,8,7,11,10,35,34,31,33,32,37,36,38/E:(3,4)(7,8)(10,11)(12,13)(17,18)/F:m/E:m/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;d5s6;s5;s9;;;s12;;;s14;s14;s12;s13;s15;s15;s16;s17;s18s19;s20s21;;s11;;s28;s27s28;d9;s8s24s31;s22s23s29;s10s30;s11s25;d10;d11;s7s26;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s34;s35;s33;/rC:1.2338,10.7459,0;.516,11.4422,0;.9953,9.7747,0;-.45,11.1645,0;-1.1369,8.1485,0;.0293,9.497,0;-.6983,10.1905,0;-.2092,8.5259,0;-1.0621,7.1514,0;-1.8269,6.5071,0;-3.7047,6.4079,0;3.0929,6.5526,0;3.7079,7.3432,0;;-5.213,8.4061,0;-.8675,.4975,0;.8675,.4975,0;2.1504,6.8909,0;3.1429,8.1736,0;-4.5687,7.6414,0;-5.9777,7.7618,0;-.8675,1.5027,0;.8675,1.5027,0;2.1835,7.8904,0;-5.3334,6.9971,0;-2.3792,10.6085,0;-3.0604,5.6431,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-2.4161,4.8783,0;-.0917,6.9083,0;.4383,7.7617,0;0,2.0104,0;-1.6513,5.5226,0;-4.6892,6.2323,0;-2.7673,6.8472,0;-3.3645,7.3482,0;-1.6594,9.9143,0;1.7144,10.884,0;.6374,11.9273,0;1.3557,9.4281,0;-.8089,11.5127,0;-1.5619,8.4119,0;3.5177,6.2888,0;2.8754,6.1024,0;4.0898,7.6659,0;4.0685,6.9968,0;.321,-.3833,0;-.321,-.3833,0;-5.5351,8.7885,0;-4.8306,8.7283,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;2.0311,6.4054,0;1.6551,6.9592,0;2.9525,8.636,0;3.5831,8.4107,0;-4.1863,7.9635,0;-4.2465,7.259,0;-6.3601,7.4397,0;-6.2999,8.1442,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;2.0939,8.3823,0;-5.7158,6.6749,0;-2.0321,10.9684,0;-2.7263,10.2486,0;-2.7391,10.9556,0;-3.4428,5.321,0;-2.678,5.9652,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-.7451,3.6709,0;-1.5099,3.0266,0;-2.7985,4.5562,0;-1.1811,5.3525,0;-4.8592,5.7621,0;.3221,2.3928,0;
Duplicates	CHEMBL5198207_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198207_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198207_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198207_p7.sdf