CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195676_p7 (2538405)

Formula C₂₄H₃₄N₇O

MW 436.58

InChIKey MMZYGJCCLIZGBV-YYQNQIHSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 66

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 69

Rotat_Bonds 11

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.43

logP 4.0937

PSA 90.38

MR 135.431

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 194.01715

PM7_Total_Energy_ev -4998.20434

PM7_Electronic_Energy_ev -43213.22044

PM7_Dipole_Debye 22.10007

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.86

PM7_LUMO_Energy_ev -3.759

PM7_COSMO_Area_square_ang 494.56

PM7_COSMO_Volue_cubic_ang 549.11

PM7_Electron_Affinity_ev 3.759

PM7_Ionization_Energy_ev 10.86

PM7_Energy_Gap_ev 7.101

PM7_Global_Hardness_ev 3.5505

PM7_Global_Softness_ev 0.2816504717645402

PM7_Chemical_Potential_ev -7.3095

PM7_Electronigativity_ev 7.3095

PM7_Back_Donation_Energy_ev -0.887625

PM7_Electrophilicity_ev 7.524121989860583

OPENEYE_Name ~{N}'-hexyl-2-[4-(1~{H}-indol-3-ylmethyl)piperazin-4-ium-1-yl]pyrimidine-5-carbohydrazide

SMILES c1ccc2c(c1)c(c[nH]2)C[NH+]3CCN(CC3)c4ncc(cn4)C(=O)NNCCCCCC

Canonical_SMILES CCCCCCNNC(=O)c1cnc(nc1)N1CC[NH+](CC1)Cc1c[nH]c2c1cccc2

InChI 1/C24H33N7O/c1-2-3-4-7-10-28-29-23(32)19-15-26-24(27-16-19)31-13-11-30(12-14-31)18-20-17-25-22-9-6-5-8-21(20)22/h5-6,8-9,15-17,25,28H,2-4,7,10-14,18H2,1H3,(H,29,32)/p+1/fC24H34N7O/h29-30H/q+1

InChI_3D 1S/C24H33N7O/c1-2-3-4-7-10-28-29-23(32)19-15-26-24(27-16-19)31-13-11-30(12-14-31)18-20-17-25-22-9-6-5-8-21(20)22/h5-6,8-9,15-17,25,28H,2-4,7,10-14,18H2,1H3,(H,29,32)/p+1

AuxInfo 1/1/N:18,20,21,22,1,2,23,3,4,24,16,17,14,15,5,6,7,19,9,10,8,11,13,12,27,25,26,31,30,29,28,32/E:(11,12)(13,14)(15,16)(26,27)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d3;d5s6;d7s8;d4s8;;s9;;;s14;s15;;s10;s18;s20;s21;s22;s23;s5d12;d6s12;s7s11;s12s14s15;s16s17s19;s13;s24s30;d13;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s27;s30;s31;s29;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.0443,-6.786,0;2.6535,-7.4347,0;3.2858,.5023,0;1.736,-.0012,0;1.6638,-7.5775,0;2.6938,-.3125,0;1.736,1.0058,0;2.4103,-5.7167,0;1.2913,-8.5055,0;2.1705,-4.0028,0;3.7777,-4.6558,0;2.5488,-3.0716,0;4.156,-3.7246,0;-6.0108,-10.4237,0;3.0028,-1.2636,0;-5.0208,-10.2823,0;-4.0309,-10.1408,0;-3.041,-9.9994,0;-2.051,-9.8579,0;-1.0611,-9.7165,0;1.4145,-5.8517,0;3.0298,-6.5082,0;2.6938,1.3169,0;2.7868,-4.7903,0;3.5435,-2.9279,0;.3014,-8.647,0;-.0711,-9.575,0;1.9088,-9.2921,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;.5494,-6.8575,0;2.9617,-7.8284,0;3.7858,.5023,0;1.8359,-4.3743,0;1.7467,-3.7374,0;4.2664,-4.7612,0;3.7583,-5.1554,0;2.0598,-2.9676,0;2.5653,-2.5719,0;4.4927,-3.355,0;4.579,-3.9913,0;-6.0815,-9.9287,0;-5.9401,-10.9187,0;-6.5058,-10.4944,0;3.4783,-1.1091,0;2.5272,-1.4181,0;-4.9501,-10.7772,0;-5.0916,-9.7873,0;-3.9602,-10.6358,0;-4.1016,-9.6458,0;-2.9702,-10.4943,0;-3.1117,-9.5044,0;-1.9803,-10.3529,0;-2.1217,-9.3629,0;-.9903,-10.2114,0;-1.1318,-9.2215,0;2.8483,1.7924,0;-.0074,-8.2537,0;.2376,-9.9683,0;3.9859,-2.6949,0;

Duplicates CHEMBL5195676_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195676_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195676_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195676_p7.sdf

Formula	C₂₄H₃₄N₇O
MW	436.58
InChIKey	MMZYGJCCLIZGBV-YYQNQIHSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	66
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	69
Rotat_Bonds	11
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.43
logP	4.0937
PSA	90.38
MR	135.431
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	194.01715
PM7_Total_Energy_ev	-4998.20434
PM7_Electronic_Energy_ev	-43213.22044
PM7_Dipole_Debye	22.10007
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.86
PM7_LUMO_Energy_ev	-3.759
PM7_COSMO_Area_square_ang	494.56
PM7_COSMO_Volue_cubic_ang	549.11
PM7_Electron_Affinity_ev	3.759
PM7_Ionization_Energy_ev	10.86
PM7_Energy_Gap_ev	7.101
PM7_Global_Hardness_ev	3.5505
PM7_Global_Softness_ev	0.2816504717645402
PM7_Chemical_Potential_ev	-7.3095
PM7_Electronigativity_ev	7.3095
PM7_Back_Donation_Energy_ev	-0.887625
PM7_Electrophilicity_ev	7.524121989860583
OPENEYE_Name	~{N}'-hexyl-2-[4-(1~{H}-indol-3-ylmethyl)piperazin-4-ium-1-yl]pyrimidine-5-carbohydrazide
SMILES	c1ccc2c(c1)c(c[nH]2)C[NH+]3CCN(CC3)c4ncc(cn4)C(=O)NNCCCCCC
Canonical_SMILES	CCCCCCNNC(=O)c1cnc(nc1)N1CC[NH+](CC1)Cc1c[nH]c2c1cccc2
InChI	1/C24H33N7O/c1-2-3-4-7-10-28-29-23(32)19-15-26-24(27-16-19)31-13-11-30(12-14-31)18-20-17-25-22-9-6-5-8-21(20)22/h5-6,8-9,15-17,25,28H,2-4,7,10-14,18H2,1H3,(H,29,32)/p+1/fC24H34N7O/h29-30H/q+1
InChI_3D	1S/C24H33N7O/c1-2-3-4-7-10-28-29-23(32)19-15-26-24(27-16-19)31-13-11-30(12-14-31)18-20-17-25-22-9-6-5-8-21(20)22/h5-6,8-9,15-17,25,28H,2-4,7,10-14,18H2,1H3,(H,29,32)/p+1
AuxInfo	1/1/N:18,20,21,22,1,2,23,3,4,24,16,17,14,15,5,6,7,19,9,10,8,11,13,12,27,25,26,31,30,29,28,32/E:(11,12)(13,14)(15,16)(26,27)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d3;d5s6;d7s8;d4s8;;s9;;;s14;s15;;s10;s18;s20;s21;s22;s23;s5d12;d6s12;s7s11;s12s14s15;s16s17s19;s13;s24s30;d13;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s27;s30;s31;s29;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.0443,-6.786,0;2.6535,-7.4347,0;3.2858,.5023,0;1.736,-.0012,0;1.6638,-7.5775,0;2.6938,-.3125,0;1.736,1.0058,0;2.4103,-5.7167,0;1.2913,-8.5055,0;2.1705,-4.0028,0;3.7777,-4.6558,0;2.5488,-3.0716,0;4.156,-3.7246,0;-6.0108,-10.4237,0;3.0028,-1.2636,0;-5.0208,-10.2823,0;-4.0309,-10.1408,0;-3.041,-9.9994,0;-2.051,-9.8579,0;-1.0611,-9.7165,0;1.4145,-5.8517,0;3.0298,-6.5082,0;2.6938,1.3169,0;2.7868,-4.7903,0;3.5435,-2.9279,0;.3014,-8.647,0;-.0711,-9.575,0;1.9088,-9.2921,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;.5494,-6.8575,0;2.9617,-7.8284,0;3.7858,.5023,0;1.8359,-4.3743,0;1.7467,-3.7374,0;4.2664,-4.7612,0;3.7583,-5.1554,0;2.0598,-2.9676,0;2.5653,-2.5719,0;4.4927,-3.355,0;4.579,-3.9913,0;-6.0815,-9.9287,0;-5.9401,-10.9187,0;-6.5058,-10.4944,0;3.4783,-1.1091,0;2.5272,-1.4181,0;-4.9501,-10.7772,0;-5.0916,-9.7873,0;-3.9602,-10.6358,0;-4.1016,-9.6458,0;-2.9702,-10.4943,0;-3.1117,-9.5044,0;-1.9803,-10.3529,0;-2.1217,-9.3629,0;-.9903,-10.2114,0;-1.1318,-9.2215,0;2.8483,1.7924,0;-.0074,-8.2537,0;.2376,-9.9683,0;3.9859,-2.6949,0;
Duplicates	CHEMBL5195676_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195676_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195676_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195676_p7.sdf