CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199264 (2542225)

Formula C₂₂H₂₇N₅O

MW 377.49

InChIKey XTRFQWDUARDPAI-ORVKFNBTNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 11

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.6

logP 4.9114

PSA 78.94

MR 113.164

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 43.0367

PM7_Total_Energy_ev -4292.20685

PM7_Electronic_Energy_ev -33684.3013

PM7_Dipole_Debye 3.90587

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.978

PM7_LUMO_Energy_ev -1.091

PM7_COSMO_Area_square_ang 439.07

PM7_COSMO_Volue_cubic_ang 477.79

PM7_Electron_Affinity_ev 1.091

PM7_Ionization_Energy_ev 8.978

PM7_Energy_Gap_ev 7.887

PM7_Global_Hardness_ev 3.9435

PM7_Global_Softness_ev 0.2535818435400025

PM7_Chemical_Potential_ev -5.0345

PM7_Electronigativity_ev 5.0345

PM7_Back_Donation_Energy_ev -0.985875

PM7_Electrophilicity_ev 3.213666825155319

OPENEYE_Name ~{N}'-hexyl-2-(1-naphthylmethylamino)pyrimidine-5-carbohydrazide

SMILES c1ccc2c(c1)cccc2CNc3ncc(cn3)C(=O)NNCCCCCC

Canonical_SMILES CCCCCCNNC(=O)c1cnc(nc1)NCc1cccc2c1cccc2

InChI 1/C22H27N5O/c1-2-3-4-7-13-26-27-21(28)19-15-24-22(25-16-19)23-14-18-11-8-10-17-9-5-6-12-20(17)18/h5-6,8-12,15-16,26H,2-4,7,13-14H2,1H3,(H,27,28)(H,23,24,25)/f/h23,27H

InChI_3D 1S/C22H27N5O/c1-2-3-4-7-13-26-27-21(28)19-15-24-22(25-16-19)23-14-18-11-8-10-17-9-5-6-12-20(17)18/h5-6,8-12,15-16,26H,2-4,7,13-14H2,1H3,(H,27,28)(H,23,24,25)

AuxInfo 1/1/N:16,18,19,20,1,2,21,3,4,6,7,5,22,17,8,9,10,13,12,11,15,14,25,23,24,27,26,28/E:(15,16)(24,25)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;;d4s6;d5s10;d8s9;d7s11;;s12;;s13;s16;s18;s19;s20;s21;s8d14;d9s14;s14s17;s15;s22s26;d15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s25;s26;s27;/rC:5.2176,5.0005,0;5.212,3.9948,0;1.7429,5.0176,0;4.3525,5.5031,0;4.3413,3.4918,0;2.6166,5.5139,0;1.7386,4.0119,0;0,1.0051,0;.8674,-.4976,0;3.4805,5.0102,0;3.4763,4.0045,0;;2.608,3.5026,0;1.7348,1.0051,0;-.8653,-.5012,0;-7.7977,2.4892,0;2.6052,2.5026,0;-6.931,1.9904,0;-6.0642,1.4916,0;-5.1975,.9928,0;-4.3308,.494,0;-3.4641,-.0048,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;-1.732,-.0024,0;-2.5974,-.5036,0;-.864,-1.5012,0;5.6517,5.2487,0;5.6444,3.7437,0;1.3113,5.2701,0;4.3554,6.0031,0;4.3385,2.9919,0;2.6195,6.0139,0;1.3042,3.7642,0;-.4337,1.2538,0;.8674,-.9976,0;-8.0471,2.0559,0;-7.5483,2.9226,0;-8.231,2.7386,0;3.1052,2.5011,0;2.1052,2.504,0;-7.1804,1.5571,0;-6.6816,2.4238,0;-6.3136,1.0583,0;-5.8148,1.925,0;-5.4469,.5595,0;-4.9481,1.4262,0;-4.5802,.0607,0;-4.0814,.9274,0;-3.7135,-.4381,0;-3.2147,.4286,0;3.0346,1.2513,0;-1.7327,.4976,0;-2.5967,-1.0036,0;

Duplicates CHEMBL5199264

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199264.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199264.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199264.sdf

Formula	C₂₂H₂₇N₅O
MW	377.49
InChIKey	XTRFQWDUARDPAI-ORVKFNBTNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	11
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.6
logP	4.9114
PSA	78.94
MR	113.164
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	43.0367
PM7_Total_Energy_ev	-4292.20685
PM7_Electronic_Energy_ev	-33684.3013
PM7_Dipole_Debye	3.90587
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.978
PM7_LUMO_Energy_ev	-1.091
PM7_COSMO_Area_square_ang	439.07
PM7_COSMO_Volue_cubic_ang	477.79
PM7_Electron_Affinity_ev	1.091
PM7_Ionization_Energy_ev	8.978
PM7_Energy_Gap_ev	7.887
PM7_Global_Hardness_ev	3.9435
PM7_Global_Softness_ev	0.2535818435400025
PM7_Chemical_Potential_ev	-5.0345
PM7_Electronigativity_ev	5.0345
PM7_Back_Donation_Energy_ev	-0.985875
PM7_Electrophilicity_ev	3.213666825155319
OPENEYE_Name	~{N}'-hexyl-2-(1-naphthylmethylamino)pyrimidine-5-carbohydrazide
SMILES	c1ccc2c(c1)cccc2CNc3ncc(cn3)C(=O)NNCCCCCC
Canonical_SMILES	CCCCCCNNC(=O)c1cnc(nc1)NCc1cccc2c1cccc2
InChI	1/C22H27N5O/c1-2-3-4-7-13-26-27-21(28)19-15-24-22(25-16-19)23-14-18-11-8-10-17-9-5-6-12-20(17)18/h5-6,8-12,15-16,26H,2-4,7,13-14H2,1H3,(H,27,28)(H,23,24,25)/f/h23,27H
InChI_3D	1S/C22H27N5O/c1-2-3-4-7-13-26-27-21(28)19-15-24-22(25-16-19)23-14-18-11-8-10-17-9-5-6-12-20(17)18/h5-6,8-12,15-16,26H,2-4,7,13-14H2,1H3,(H,27,28)(H,23,24,25)
AuxInfo	1/1/N:16,18,19,20,1,2,21,3,4,6,7,5,22,17,8,9,10,13,12,11,15,14,25,23,24,27,26,28/E:(15,16)(24,25)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;;d4s6;d5s10;d8s9;d7s11;;s12;;s13;s16;s18;s19;s20;s21;s8d14;d9s14;s14s17;s15;s22s26;d15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s25;s26;s27;/rC:5.2176,5.0005,0;5.212,3.9948,0;1.7429,5.0176,0;4.3525,5.5031,0;4.3413,3.4918,0;2.6166,5.5139,0;1.7386,4.0119,0;0,1.0051,0;.8674,-.4976,0;3.4805,5.0102,0;3.4763,4.0045,0;;2.608,3.5026,0;1.7348,1.0051,0;-.8653,-.5012,0;-7.7977,2.4892,0;2.6052,2.5026,0;-6.931,1.9904,0;-6.0642,1.4916,0;-5.1975,.9928,0;-4.3308,.494,0;-3.4641,-.0048,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;-1.732,-.0024,0;-2.5974,-.5036,0;-.864,-1.5012,0;5.6517,5.2487,0;5.6444,3.7437,0;1.3113,5.2701,0;4.3554,6.0031,0;4.3385,2.9919,0;2.6195,6.0139,0;1.3042,3.7642,0;-.4337,1.2538,0;.8674,-.9976,0;-8.0471,2.0559,0;-7.5483,2.9226,0;-8.231,2.7386,0;3.1052,2.5011,0;2.1052,2.504,0;-7.1804,1.5571,0;-6.6816,2.4238,0;-6.3136,1.0583,0;-5.8148,1.925,0;-5.4469,.5595,0;-4.9481,1.4262,0;-4.5802,.0607,0;-4.0814,.9274,0;-3.7135,-.4381,0;-3.2147,.4286,0;3.0346,1.2513,0;-1.7327,.4976,0;-2.5967,-1.0036,0;
Duplicates	CHEMBL5199264
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199264.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199264.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199264.sdf