CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187822_p7 (2529757)

Formula C₃₁H₄₆N₅O₂

MW 520.74

InChIKey GUMJYOLLEFQSSI-OOZMDKEBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 84

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 88

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.68

logP 6.1947

PSA 80.46

MR 157.847

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 74.27287

PM7_Total_Energy_ev -5944.74287

PM7_Electronic_Energy_ev -66935.37968

PM7_Dipole_Debye 11.69793

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.506

PM7_LUMO_Energy_ev -2.613

PM7_COSMO_Area_square_ang 518.15

PM7_COSMO_Volue_cubic_ang 694.51

PM7_Electron_Affinity_ev 2.613

PM7_Ionization_Energy_ev 11.506

PM7_Energy_Gap_ev 8.893

PM7_Global_Hardness_ev 4.4465

PM7_Global_Softness_ev 0.2248959856066569

PM7_Chemical_Potential_ev -7.0595

PM7_Electronigativity_ev 7.0595

PM7_Back_Donation_Energy_ev -1.111625

PM7_Electrophilicity_ev 5.60401891937479

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

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

Canonical_SMILES CCc1ccccc1c1cc(nn1C1CCCC1)C(=O)N[C@H](CC(=O)NC1CCC1)CC[NH+]1CCCCC1

InChI 1/C31H45N5O2/c1-2-23-11-4-7-16-27(23)29-22-28(34-36(29)26-14-5-6-15-26)31(38)33-25(17-20-35-18-8-3-9-19-35)21-30(37)32-24-12-10-13-24/h4,7,11,16,22,24-26H,2-3,5-6,8-10,12-15,17-21H2,1H3,(H,32,37)(H,33,38)/p+1/fC31H46N5O2/h32-33,35H/q+1

InChI_3D 1S/C31H45N5O2/c1-2-23-11-4-7-16-27(23)29-22-28(34-36(29)26-14-5-6-15-26)31(38)33-25(17-20-35-18-8-3-9-19-35)21-30(37)32-24-12-10-13-24/h4,7,11,16,22,24-26H,2-3,5-6,8-10,12-15,17-21H2,1H3,(H,32,37)(H,33,38)/p+1/t25-/m0/s1

AuxInfo 1/1/N:26,27,14,2,12,13,1,16,17,15,4,20,21,18,19,3,29,22,23,30,28,5,7,25,31,24,6,9,8,11,10,36,35,32,34,33,38,37/E:(5,6)(8,9)(12,13)(14,15)(18,19)/F:m/E:m/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;d5s6;s5;s9;;;s12;;;s14;s14;s12;s13;s15;s15;s16;s17;s18s19;s20s21;;s7s26;s11;;s29;s28s29;d9;s8s24s32;s22s23s30;s10s31;s11s25;d10;d11;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;s30;s31;s35;s36;s34;/rC:3.6182,8.8563,0;4.1825,8.0308,0;2.6206,8.7862,0;3.7448,7.1258,0;-.0922,6.9084,0;2.1829,7.8813,0;2.7428,7.0465,0;.4372,7.7586,0;-1.0621,7.1514,0;-1.8269,6.5071,0;-3.7047,6.4079,0;-.9468,11.3477,0;-.0633,11.8196,0;;-5.213,8.4061,0;-.8675,.4975,0;.8675,.4975,0;-.7734,10.3615,0;.6592,11.1218,0;-4.5687,7.6414,0;-5.9777,7.7618,0;-.8675,1.5027,0;.8675,1.5027,0;.2172,10.2245,0;-5.3334,6.9971,0;1.872,5.246,0;2.3074,6.1463,0;-3.0604,5.6431,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-2.4161,4.8783,0;-1.1369,8.149,0;-.2059,8.5264,0;0,2.0104,0;-1.6513,5.5226,0;-4.6892,6.2323,0;-2.7673,6.8472,0;-3.3645,7.3482,0;3.8359,9.3064,0;4.6811,8.068,0;2.3402,9.2002,0;4.027,6.7131,0;.0953,6.4449,0;-1.1346,11.8111,0;-1.4274,11.2098,0;.3196,12.1412,0;-.3434,12.2338,0;.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;-1.2722,10.3264,0;-.7902,9.8618,0;1.0825,10.8557,0;.9676,11.5153,0;-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;.6867,10.0526,0;-5.7158,6.6749,0;2.3221,5.0283,0;1.4219,5.4637,0;1.6543,4.7959,0;1.8573,6.364,0;2.7575,5.9286,0;-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 CHEMBL5187822_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187822_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187822_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187822_p7.sdf

Formula	C₃₁H₄₆N₅O₂
MW	520.74
InChIKey	GUMJYOLLEFQSSI-OOZMDKEBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	84
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	88
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.68
logP	6.1947
PSA	80.46
MR	157.847
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	74.27287
PM7_Total_Energy_ev	-5944.74287
PM7_Electronic_Energy_ev	-66935.37968
PM7_Dipole_Debye	11.69793
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.506
PM7_LUMO_Energy_ev	-2.613
PM7_COSMO_Area_square_ang	518.15
PM7_COSMO_Volue_cubic_ang	694.51
PM7_Electron_Affinity_ev	2.613
PM7_Ionization_Energy_ev	11.506
PM7_Energy_Gap_ev	8.893
PM7_Global_Hardness_ev	4.4465
PM7_Global_Softness_ev	0.2248959856066569
PM7_Chemical_Potential_ev	-7.0595
PM7_Electronigativity_ev	7.0595
PM7_Back_Donation_Energy_ev	-1.111625
PM7_Electrophilicity_ev	5.60401891937479
OPENEYE_Name	~{N}-[(1~{S})-3-(cyclobutylamino)-3-oxo-1-(2-piperidin-1-ium-1-ylethyl)propyl]-1-cyclopentyl-5-(2-ethylphenyl)pyrazole-3-carboxamide
SMILES	c1ccc(c(c1)c2cc(nn2C3CCCC3)C(=O)NC(CC(=O)NC4CCC4)CC[NH+]5CCCCC5)CC
Canonical_SMILES	CCc1ccccc1c1cc(nn1C1CCCC1)C(=O)N[C@H](CC(=O)NC1CCC1)CC[NH+]1CCCCC1
InChI	1/C31H45N5O2/c1-2-23-11-4-7-16-27(23)29-22-28(34-36(29)26-14-5-6-15-26)31(38)33-25(17-20-35-18-8-3-9-19-35)21-30(37)32-24-12-10-13-24/h4,7,11,16,22,24-26H,2-3,5-6,8-10,12-15,17-21H2,1H3,(H,32,37)(H,33,38)/p+1/fC31H46N5O2/h32-33,35H/q+1
InChI_3D	1S/C31H45N5O2/c1-2-23-11-4-7-16-27(23)29-22-28(34-36(29)26-14-5-6-15-26)31(38)33-25(17-20-35-18-8-3-9-19-35)21-30(37)32-24-12-10-13-24/h4,7,11,16,22,24-26H,2-3,5-6,8-10,12-15,17-21H2,1H3,(H,32,37)(H,33,38)/p+1/t25-/m0/s1
AuxInfo	1/1/N:26,27,14,2,12,13,1,16,17,15,4,20,21,18,19,3,29,22,23,30,28,5,7,25,31,24,6,9,8,11,10,36,35,32,34,33,38,37/E:(5,6)(8,9)(12,13)(14,15)(18,19)/F:m/E:m/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;d5s6;s5;s9;;;s12;;;s14;s14;s12;s13;s15;s15;s16;s17;s18s19;s20s21;;s7s26;s11;;s29;s28s29;d9;s8s24s32;s22s23s30;s10s31;s11s25;d10;d11;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;s30;s31;s35;s36;s34;/rC:3.6182,8.8563,0;4.1825,8.0308,0;2.6206,8.7862,0;3.7448,7.1258,0;-.0922,6.9084,0;2.1829,7.8813,0;2.7428,7.0465,0;.4372,7.7586,0;-1.0621,7.1514,0;-1.8269,6.5071,0;-3.7047,6.4079,0;-.9468,11.3477,0;-.0633,11.8196,0;;-5.213,8.4061,0;-.8675,.4975,0;.8675,.4975,0;-.7734,10.3615,0;.6592,11.1218,0;-4.5687,7.6414,0;-5.9777,7.7618,0;-.8675,1.5027,0;.8675,1.5027,0;.2172,10.2245,0;-5.3334,6.9971,0;1.872,5.246,0;2.3074,6.1463,0;-3.0604,5.6431,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-2.4161,4.8783,0;-1.1369,8.149,0;-.2059,8.5264,0;0,2.0104,0;-1.6513,5.5226,0;-4.6892,6.2323,0;-2.7673,6.8472,0;-3.3645,7.3482,0;3.8359,9.3064,0;4.6811,8.068,0;2.3402,9.2002,0;4.027,6.7131,0;.0953,6.4449,0;-1.1346,11.8111,0;-1.4274,11.2098,0;.3196,12.1412,0;-.3434,12.2338,0;.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;-1.2722,10.3264,0;-.7902,9.8618,0;1.0825,10.8557,0;.9676,11.5153,0;-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;.6867,10.0526,0;-5.7158,6.6749,0;2.3221,5.0283,0;1.4219,5.4637,0;1.6543,4.7959,0;1.8573,6.364,0;2.7575,5.9286,0;-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	CHEMBL5187822_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187822_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187822_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187822_p7.sdf