CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196436_s0_p7 (2539229)

Formula C₂₀H₃₁N₃O

MW 329.48

InChIKey XDZPAWQRFBUNAT-ZCRUVZDVNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 55

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.92

logP 2.0126

PSA 53.53

MR 107.183

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 344.36506

PM7_Total_Energy_ev -3713.12826

PM7_Electronic_Energy_ev -30332.28327

PM7_Dipole_Debye 44.77342

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.449

PM7_LUMO_Energy_ev -6.671

PM7_COSMO_Area_square_ang 386.72

PM7_COSMO_Volue_cubic_ang 433.47

PM7_Electron_Affinity_ev 6.671

PM7_Ionization_Energy_ev 12.449

PM7_Energy_Gap_ev 5.778

PM7_Global_Hardness_ev 2.889

PM7_Global_Softness_ev 0.3461405330564209

PM7_Chemical_Potential_ev -9.56

PM7_Electronigativity_ev 9.56

PM7_Back_Donation_Energy_ev -0.72225

PM7_Electrophilicity_ev 15.817514710972654

OPENEYE_Name piperidin-1-ium-4-ylmethyl-[(1~{R},2~{S})-2-(1-propanoylindolin-5-yl)cyclopropyl]ammonium

SMILES c1cc2c(cc1C3CC3[NH2+]CC4CC[NH2+]CC4)CCN2C(=O)CC

Canonical_SMILES CCC(=O)N1CCc2c1ccc(c2)[C@@H]1C[C@H]1[NH2+]CC1CC[NH2+]CC1

InChI 1/C20H29N3O/c1-2-20(24)23-10-7-16-11-15(3-4-19(16)23)17-12-18(17)22-13-14-5-8-21-9-6-14/h3-4,11,14,17-18,21-22H,2,5-10,12-13H2,1H3/p+2/fC20H31N3O/h21-22H/q+2

InChI_3D 1S/C20H29N3O/c1-2-20(24)23-10-7-16-11-15(3-4-19(16)23)17-12-18(17)22-13-14-5-8-21-9-6-14/h3-4,11,14,17-18,21-22H,2,5-10,12-13H2,1H3/p+2/t17-,18+/m0/s1

AuxInfo 1/1/N:18,19,1,2,9,10,8,13,14,12,3,11,20,16,4,5,15,17,6,7,21,23,22,24/E:(5,6)(8,9)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCN+NN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;s5;;;;s8;s9;s10;s4s11;s9s10;s11s15;;s7s18;s16;s13s14;s6s7s12;s17s20;d7;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s23;s21;s23;/rC:0,1.0058,0;.868,1.5138,0;.868,-.4978,0;;1.736,-.0012,0;1.736,1.0058,0;3.0028,2.268,0;2.6938,-.3125,0;-7.0478,2.2971,0;-5.4196,2.8962,0;-2.4987,-1.053,0;3.2858,.5023,0;-7.3949,3.2404,0;-5.7667,3.8396,0;-1.5143,-.8772,0;-6.0619,2.1297,0;-2.1591,-.1104,0;1.6645,3.7542,0;2.3337,3.0111,0;-4.5442,1.2586,0;-6.7561,4.0165,0;2.6938,1.3169,0;-3.6769,.7608,0;3.981,2.4759,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;3.1268,-.5625,0;2.4904,-.7693,0;-7.0451,1.7971,0;-7.5398,2.2081,0;-4.9872,3.1473,0;-5.0976,2.5137,0;-2.4974,-1.553,0;-2.9914,-.9676,0;3.6573,.8369,0;3.6574,.1677,0;-7.8266,2.9881,0;-7.7192,3.6211,0;-5.7664,4.3396,0;-5.2744,3.9271,0;-1.3424,-1.3467,0;-6.2308,1.6591,0;-1.8384,.2732,0;1.293,3.4197,0;2.0361,4.0888,0;1.33,4.1258,0;1.9621,2.6765,0;2.7052,3.3457,0;-4.2952,1.6922,0;-4.7931,.8249,0;-7.1905,4.2641,0;-3.9258,.3271,0;-6.5858,4.4866,0;-3.428,1.1944,0;

Duplicates CHEMBL5196436_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196436_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196436_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196436_s0_p7.sdf

Formula	C₂₀H₃₁N₃O
MW	329.48
InChIKey	XDZPAWQRFBUNAT-ZCRUVZDVNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	55
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.92
logP	2.0126
PSA	53.53
MR	107.183
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	344.36506
PM7_Total_Energy_ev	-3713.12826
PM7_Electronic_Energy_ev	-30332.28327
PM7_Dipole_Debye	44.77342
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.449
PM7_LUMO_Energy_ev	-6.671
PM7_COSMO_Area_square_ang	386.72
PM7_COSMO_Volue_cubic_ang	433.47
PM7_Electron_Affinity_ev	6.671
PM7_Ionization_Energy_ev	12.449
PM7_Energy_Gap_ev	5.778
PM7_Global_Hardness_ev	2.889
PM7_Global_Softness_ev	0.3461405330564209
PM7_Chemical_Potential_ev	-9.56
PM7_Electronigativity_ev	9.56
PM7_Back_Donation_Energy_ev	-0.72225
PM7_Electrophilicity_ev	15.817514710972654
OPENEYE_Name	piperidin-1-ium-4-ylmethyl-[(1~{R},2~{S})-2-(1-propanoylindolin-5-yl)cyclopropyl]ammonium
SMILES	c1cc2c(cc1C3CC3[NH2+]CC4CC[NH2+]CC4)CCN2C(=O)CC
Canonical_SMILES	CCC(=O)N1CCc2c1ccc(c2)[C@@H]1C[C@H]1[NH2+]CC1CC[NH2+]CC1
InChI	1/C20H29N3O/c1-2-20(24)23-10-7-16-11-15(3-4-19(16)23)17-12-18(17)22-13-14-5-8-21-9-6-14/h3-4,11,14,17-18,21-22H,2,5-10,12-13H2,1H3/p+2/fC20H31N3O/h21-22H/q+2
InChI_3D	1S/C20H29N3O/c1-2-20(24)23-10-7-16-11-15(3-4-19(16)23)17-12-18(17)22-13-14-5-8-21-9-6-14/h3-4,11,14,17-18,21-22H,2,5-10,12-13H2,1H3/p+2/t17-,18+/m0/s1
AuxInfo	1/1/N:18,19,1,2,9,10,8,13,14,12,3,11,20,16,4,5,15,17,6,7,21,23,22,24/E:(5,6)(8,9)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCN+NN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;s5;;;;s8;s9;s10;s4s11;s9s10;s11s15;;s7s18;s16;s13s14;s6s7s12;s17s20;d7;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s23;s21;s23;/rC:0,1.0058,0;.868,1.5138,0;.868,-.4978,0;;1.736,-.0012,0;1.736,1.0058,0;3.0028,2.268,0;2.6938,-.3125,0;-7.0478,2.2971,0;-5.4196,2.8962,0;-2.4987,-1.053,0;3.2858,.5023,0;-7.3949,3.2404,0;-5.7667,3.8396,0;-1.5143,-.8772,0;-6.0619,2.1297,0;-2.1591,-.1104,0;1.6645,3.7542,0;2.3337,3.0111,0;-4.5442,1.2586,0;-6.7561,4.0165,0;2.6938,1.3169,0;-3.6769,.7608,0;3.981,2.4759,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;3.1268,-.5625,0;2.4904,-.7693,0;-7.0451,1.7971,0;-7.5398,2.2081,0;-4.9872,3.1473,0;-5.0976,2.5137,0;-2.4974,-1.553,0;-2.9914,-.9676,0;3.6573,.8369,0;3.6574,.1677,0;-7.8266,2.9881,0;-7.7192,3.6211,0;-5.7664,4.3396,0;-5.2744,3.9271,0;-1.3424,-1.3467,0;-6.2308,1.6591,0;-1.8384,.2732,0;1.293,3.4197,0;2.0361,4.0888,0;1.33,4.1258,0;1.9621,2.6765,0;2.7052,3.3457,0;-4.2952,1.6922,0;-4.7931,.8249,0;-7.1905,4.2641,0;-3.9258,.3271,0;-6.5858,4.4866,0;-3.428,1.1944,0;
Duplicates	CHEMBL5196436_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196436_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196436_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196436_s0_p7.sdf