CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198722_s0 (2541648)

Formula C₂₁H₂₁N₅O

MW 359.43

InChIKey AVUZTKUHQYZLLB-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.73

logP 4.2448

PSA 84.14

MR 107.494

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 78.55798

PM7_Total_Energy_ev -4087.46777

PM7_Electronic_Energy_ev -34060.15927

PM7_Dipole_Debye 6.88801

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.001

PM7_LUMO_Energy_ev -0.857

PM7_COSMO_Area_square_ang 378.59

PM7_COSMO_Volue_cubic_ang 436.97

PM7_Electron_Affinity_ev 0.857

PM7_Ionization_Energy_ev 9.001

PM7_Energy_Gap_ev 8.144

PM7_Global_Hardness_ev 4.072

PM7_Global_Softness_ev 0.2455795677799607

PM7_Chemical_Potential_ev -4.929

PM7_Electronigativity_ev 4.929

PM7_Back_Donation_Energy_ev -1.018

PM7_Electrophilicity_ev 2.983182833988212

OPENEYE_Name 4-phenyl-6-[(2~{R})-2-phenylpyrrolidin-1-yl]pyrimidine-2-carbohydrazide

SMILES c1ccc(cc1)c2cc(nc(n2)C(=O)NN)N3CCCC3c4ccccc4

Canonical_SMILES NNC(=O)c1nc(cc(n1)c1ccccc1)N1CCC[C@@H]1c1ccccc1

InChI 1/C21H21N5O/c22-25-21(27)20-23-17(15-8-3-1-4-9-15)14-19(24-20)26-13-7-12-18(26)16-10-5-2-6-11-16/h1-6,8-11,14,18H,7,12-13,22H2,(H,25,27)/f/h25H

InChI_3D 1S/C21H21N5O/c22-25-21(27)20-23-17(15-8-3-1-4-9-15)14-19(24-20)26-13-7-12-18(26)16-10-5-2-6-11-16/h1-6,8-11,14,18H,7,12-13,22H2,(H,25,27)/t18-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,18,7,8,9,10,19,20,11,12,13,14,21,15,16,17,25,22,23,26,24,27/E:(3,4)(5,6)(8,9)(10,11)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d7s8;d9s10;d11s12;s11;;s16;;s18;s18;s13s19;s14d16;d15s16;s15s20s21;;s17s25;d17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s19;s19;s20;s20;s21;s25;s25;s26;/rC:-2.6114,2.5028,0;5.1093,-3.6304,0;-1.7483,3.0078,0;-2.6114,1.5027,0;4.3,-4.2179,0;5.0109,-2.6352,0;-.8763,2.5077,0;-1.7395,1.0026,0;3.3831,-3.806,0;4.0939,-2.2233,0;;-.8675,1.5026,0;3.2754,-2.8067,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;2.6023,1.5026,0;.3642,-3.0394,0;1.3657,-3.041,0;.0592,-2.0872,0;1.679,-2.0896,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;3.4726,3.0001,0;2.6052,2.5026,0;3.4668,1.0001,0;-3.0452,2.7515,0;5.5654,-3.8352,0;-1.7504,3.5078,0;-3.0441,1.2521,0;4.3514,-4.7152,0;5.4168,-2.3432,0;-.4448,2.7602,0;-1.7395,.5026,0;2.9785,-4.0998,0;4.0448,-1.7257,0;-.4327,-.2506,0;.4153,-3.5368,0;-.1252,-3.1418,0;1.8545,-3.1465,0;1.3123,-3.5381,0;-.398,-2.2896,0;-.1908,-1.6541,0;1.9301,-1.6573,0;3.4741,3.5001,0;3.9049,2.7488,0;2.1729,2.7538,0;

Duplicates CHEMBL5198722_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198722_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198722_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198722_s0.sdf

Formula	C₂₁H₂₁N₅O
MW	359.43
InChIKey	AVUZTKUHQYZLLB-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.73
logP	4.2448
PSA	84.14
MR	107.494
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	78.55798
PM7_Total_Energy_ev	-4087.46777
PM7_Electronic_Energy_ev	-34060.15927
PM7_Dipole_Debye	6.88801
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.001
PM7_LUMO_Energy_ev	-0.857
PM7_COSMO_Area_square_ang	378.59
PM7_COSMO_Volue_cubic_ang	436.97
PM7_Electron_Affinity_ev	0.857
PM7_Ionization_Energy_ev	9.001
PM7_Energy_Gap_ev	8.144
PM7_Global_Hardness_ev	4.072
PM7_Global_Softness_ev	0.2455795677799607
PM7_Chemical_Potential_ev	-4.929
PM7_Electronigativity_ev	4.929
PM7_Back_Donation_Energy_ev	-1.018
PM7_Electrophilicity_ev	2.983182833988212
OPENEYE_Name	4-phenyl-6-[(2~{R})-2-phenylpyrrolidin-1-yl]pyrimidine-2-carbohydrazide
SMILES	c1ccc(cc1)c2cc(nc(n2)C(=O)NN)N3CCCC3c4ccccc4
Canonical_SMILES	NNC(=O)c1nc(cc(n1)c1ccccc1)N1CCC[C@@H]1c1ccccc1
InChI	1/C21H21N5O/c22-25-21(27)20-23-17(15-8-3-1-4-9-15)14-19(24-20)26-13-7-12-18(26)16-10-5-2-6-11-16/h1-6,8-11,14,18H,7,12-13,22H2,(H,25,27)/f/h25H
InChI_3D	1S/C21H21N5O/c22-25-21(27)20-23-17(15-8-3-1-4-9-15)14-19(24-20)26-13-7-12-18(26)16-10-5-2-6-11-16/h1-6,8-11,14,18H,7,12-13,22H2,(H,25,27)/t18-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,18,7,8,9,10,19,20,11,12,13,14,21,15,16,17,25,22,23,26,24,27/E:(3,4)(5,6)(8,9)(10,11)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d7s8;d9s10;d11s12;s11;;s16;;s18;s18;s13s19;s14d16;d15s16;s15s20s21;;s17s25;d17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s19;s19;s20;s20;s21;s25;s25;s26;/rC:-2.6114,2.5028,0;5.1093,-3.6304,0;-1.7483,3.0078,0;-2.6114,1.5027,0;4.3,-4.2179,0;5.0109,-2.6352,0;-.8763,2.5077,0;-1.7395,1.0026,0;3.3831,-3.806,0;4.0939,-2.2233,0;;-.8675,1.5026,0;3.2754,-2.8067,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;2.6023,1.5026,0;.3642,-3.0394,0;1.3657,-3.041,0;.0592,-2.0872,0;1.679,-2.0896,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;3.4726,3.0001,0;2.6052,2.5026,0;3.4668,1.0001,0;-3.0452,2.7515,0;5.5654,-3.8352,0;-1.7504,3.5078,0;-3.0441,1.2521,0;4.3514,-4.7152,0;5.4168,-2.3432,0;-.4448,2.7602,0;-1.7395,.5026,0;2.9785,-4.0998,0;4.0448,-1.7257,0;-.4327,-.2506,0;.4153,-3.5368,0;-.1252,-3.1418,0;1.8545,-3.1465,0;1.3123,-3.5381,0;-.398,-2.2896,0;-.1908,-1.6541,0;1.9301,-1.6573,0;3.4741,3.5001,0;3.9049,2.7488,0;2.1729,2.7538,0;
Duplicates	CHEMBL5198722_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198722_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198722_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198722_s0.sdf