CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199407_p0 (2542366)

Formula C₃₂H₄₅N₅O₂

MW 531.74

InChIKey LMPWVMXWDCGRQR-UBXIPSODNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 84

Number_Heavy_Atoms 39

Number_Rings 6

Number_Bonds 89

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 1

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 2

XLogP3 0

XLogP 5.73

logP 6.2955

PSA 79.26

MR 159.577

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -10.31722

PM7_Total_Energy_ev -6058.25877

PM7_Electronic_Energy_ev -68023.66702

PM7_Dipole_Debye 9.56896

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.272

PM7_LUMO_Energy_ev -0.361

PM7_COSMO_Area_square_ang 532.79

PM7_COSMO_Volue_cubic_ang 702.64

PM7_Electron_Affinity_ev 0.361

PM7_Ionization_Energy_ev 8.272

PM7_Energy_Gap_ev 7.911

PM7_Global_Hardness_ev 3.9555

PM7_Global_Softness_ev 0.2528125395019593

PM7_Chemical_Potential_ev -4.3165

PM7_Electronigativity_ev 4.3165

PM7_Back_Donation_Energy_ev -0.988875

PM7_Electrophilicity_ev 2.355223391480217

OPENEYE_Name ~{N}-[(1~{S})-3-(cyclobutylamino)-3-oxo-1-[2-(1-piperidyl)ethyl]propyl]-1-cyclopentyl-5-(2-cyclopropylphenyl)pyrazole-3-carboxamide

SMILES c1ccc(c(c1)c2cc(nn2C3CCCC3)C(=O)NC(CC(=O)NC4CCC4)CCN5CCCCC5)C6CC6

Canonical_SMILES O=C(NC1CCC1)C[C@@H](NC(=O)c1cc(n(n1)C1CCCC1)c1ccccc1C1CC1)CCN1CCCCC1

InChI 1/C32H45N5O2/c38-31(33-24-9-8-10-24)21-25(17-20-36-18-6-1-7-19-36)34-32(39)29-22-30(37(35-29)26-11-2-3-12-26)28-14-5-4-13-27(28)23-15-16-23/h4-5,13-14,22-26H,1-3,6-12,15-21H2,(H,33,38)(H,34,39)/f/h33-34H

InChI_3D 1S/C32H45N5O2/c38-31(33-24-9-8-10-24)21-25(17-20-36-18-6-1-7-19-36)34-32(39)29-22-30(37(35-29)26-11-2-3-12-26)28-14-5-4-13-27(28)23-15-16-23/h4-5,13-14,22-26H,1-3,6-12,15-21H2,(H,33,38)(H,34,39)/t25-/m0/s1

AuxInfo 1/1/N:14,12,13,2,1,16,17,15,22,23,20,21,4,3,18,19,30,24,25,31,29,5,26,28,32,27,7,6,9,8,11,10,37,36,33,35,34,39,38/E:(2,3)(6,7)(9,10)(11,12)(15,16)(18,19)/F:m/E:m/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;d5s6;s5;s9;;;s12;;;s14;s14;;s18;s12;s13;s15;s15;s16;s17;s7s18s19;s20s21;s22s23;s11;;s30;s29s30;d9;s8s27s33;s24s25s31;s10s32;s11s28;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;s24;s25;s25;s26;s27;s28;s29;s29;s30;s30;s31;s31;s32;s36;s37;/rC:6.5718,4.6067,0;6.4715,3.6117,0;5.7637,5.1958,0;5.5538,3.2016,0;3.0853,5.0657,0;4.846,4.7857,0;4.7363,3.7865,0;4.0379,5.3748,0;2.5,5.8764,0;1.5,5.8764,0;-2,5.0104,0;5.2919,9.0114,0;6.2716,8.803,0;;-5.25,3.1444,0;-.8675,.4975,0;.8675,.4975,0;4.0663,2.4066,0;3.1046,2.6806,0;4.7891,8.1454,0;6.3745,7.8039,0;-4.25,3.1444,0;-5.25,4.1444,0;-.8675,1.5027,0;.8675,1.5027,0;3.8233,3.3786,0;5.4584,7.4024,0;-4.25,4.1444,0;-1,5.0104,0;0,4.0104,0;0,3.0104,0;0,5.0104,0;3.0856,6.6875,0;4.0407,6.3763,0;0,2.0104,0;1,5.0104,0;-2.5,4.1444,0;1,6.7425,0;-2.5,5.8764,0;7.0283,4.8107,0;6.8768,3.3189,0;5.816,5.693,0;5.5036,2.7041,0;2.93,4.5904,0;5.4468,9.4868,0;4.8354,9.2156,0;6.7716,8.8023,0;6.3242,9.3002,0;.321,-.3833,0;-.321,-.3833,0;-5.75,3.1444,0;-5.25,2.6444,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;4.0147,1.9093,0;4.565,2.442,0;2.6994,2.9735,0;2.8863,2.2308,0;4.385,8.4399,0;4.4542,7.7741,0;6.5268,7.3276,0;6.8639,7.9062,0;-4.25,2.6444,0;-3.75,3.1444,0;-5.25,4.6444,0;-5.75,4.1444,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;3.5429,3.7925,0;5.7067,6.9684,0;-4.25,4.6444,0;-1,5.5104,0;-1,4.5104,0;-.5,4.0104,0;.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;0,5.5104,0;1.25,4.5774,0;-2.25,3.7114,0;

Duplicates CHEMBL5199407_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199407_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199407_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199407_p0.sdf

Formula	C₃₂H₄₅N₅O₂
MW	531.74
InChIKey	LMPWVMXWDCGRQR-UBXIPSODNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	84
Number_Heavy_Atoms	39
Number_Rings	6
Number_Bonds	89
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	1
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	2
XLogP3	0
XLogP	5.73
logP	6.2955
PSA	79.26
MR	159.577
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-10.31722
PM7_Total_Energy_ev	-6058.25877
PM7_Electronic_Energy_ev	-68023.66702
PM7_Dipole_Debye	9.56896
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.272
PM7_LUMO_Energy_ev	-0.361
PM7_COSMO_Area_square_ang	532.79
PM7_COSMO_Volue_cubic_ang	702.64
PM7_Electron_Affinity_ev	0.361
PM7_Ionization_Energy_ev	8.272
PM7_Energy_Gap_ev	7.911
PM7_Global_Hardness_ev	3.9555
PM7_Global_Softness_ev	0.2528125395019593
PM7_Chemical_Potential_ev	-4.3165
PM7_Electronigativity_ev	4.3165
PM7_Back_Donation_Energy_ev	-0.988875
PM7_Electrophilicity_ev	2.355223391480217
OPENEYE_Name	~{N}-[(1~{S})-3-(cyclobutylamino)-3-oxo-1-[2-(1-piperidyl)ethyl]propyl]-1-cyclopentyl-5-(2-cyclopropylphenyl)pyrazole-3-carboxamide
SMILES	c1ccc(c(c1)c2cc(nn2C3CCCC3)C(=O)NC(CC(=O)NC4CCC4)CCN5CCCCC5)C6CC6
Canonical_SMILES	O=C(NC1CCC1)C[C@@H](NC(=O)c1cc(n(n1)C1CCCC1)c1ccccc1C1CC1)CCN1CCCCC1
InChI	1/C32H45N5O2/c38-31(33-24-9-8-10-24)21-25(17-20-36-18-6-1-7-19-36)34-32(39)29-22-30(37(35-29)26-11-2-3-12-26)28-14-5-4-13-27(28)23-15-16-23/h4-5,13-14,22-26H,1-3,6-12,15-21H2,(H,33,38)(H,34,39)/f/h33-34H
InChI_3D	1S/C32H45N5O2/c38-31(33-24-9-8-10-24)21-25(17-20-36-18-6-1-7-19-36)34-32(39)29-22-30(37(35-29)26-11-2-3-12-26)28-14-5-4-13-27(28)23-15-16-23/h4-5,13-14,22-26H,1-3,6-12,15-21H2,(H,33,38)(H,34,39)/t25-/m0/s1
AuxInfo	1/1/N:14,12,13,2,1,16,17,15,22,23,20,21,4,3,18,19,30,24,25,31,29,5,26,28,32,27,7,6,9,8,11,10,37,36,33,35,34,39,38/E:(2,3)(6,7)(9,10)(11,12)(15,16)(18,19)/F:m/E:m/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;d5s6;s5;s9;;;s12;;;s14;s14;;s18;s12;s13;s15;s15;s16;s17;s7s18s19;s20s21;s22s23;s11;;s30;s29s30;d9;s8s27s33;s24s25s31;s10s32;s11s28;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;s24;s25;s25;s26;s27;s28;s29;s29;s30;s30;s31;s31;s32;s36;s37;/rC:6.5718,4.6067,0;6.4715,3.6117,0;5.7637,5.1958,0;5.5538,3.2016,0;3.0853,5.0657,0;4.846,4.7857,0;4.7363,3.7865,0;4.0379,5.3748,0;2.5,5.8764,0;1.5,5.8764,0;-2,5.0104,0;5.2919,9.0114,0;6.2716,8.803,0;;-5.25,3.1444,0;-.8675,.4975,0;.8675,.4975,0;4.0663,2.4066,0;3.1046,2.6806,0;4.7891,8.1454,0;6.3745,7.8039,0;-4.25,3.1444,0;-5.25,4.1444,0;-.8675,1.5027,0;.8675,1.5027,0;3.8233,3.3786,0;5.4584,7.4024,0;-4.25,4.1444,0;-1,5.0104,0;0,4.0104,0;0,3.0104,0;0,5.0104,0;3.0856,6.6875,0;4.0407,6.3763,0;0,2.0104,0;1,5.0104,0;-2.5,4.1444,0;1,6.7425,0;-2.5,5.8764,0;7.0283,4.8107,0;6.8768,3.3189,0;5.816,5.693,0;5.5036,2.7041,0;2.93,4.5904,0;5.4468,9.4868,0;4.8354,9.2156,0;6.7716,8.8023,0;6.3242,9.3002,0;.321,-.3833,0;-.321,-.3833,0;-5.75,3.1444,0;-5.25,2.6444,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;4.0147,1.9093,0;4.565,2.442,0;2.6994,2.9735,0;2.8863,2.2308,0;4.385,8.4399,0;4.4542,7.7741,0;6.5268,7.3276,0;6.8639,7.9062,0;-4.25,2.6444,0;-3.75,3.1444,0;-5.25,4.6444,0;-5.75,4.1444,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;3.5429,3.7925,0;5.7067,6.9684,0;-4.25,4.6444,0;-1,5.5104,0;-1,4.5104,0;-.5,4.0104,0;.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;0,5.5104,0;1.25,4.5774,0;-2.25,3.7114,0;
Duplicates	CHEMBL5199407_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199407_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199407_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199407_p0.sdf