CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195676_p0 (2538404)

Formula C₂₄H₃₃N₇O

MW 435.57

InChIKey MMZYGJCCLIZGBV-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 11

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.43

logP 3.8795

PSA 89.18

MR 134.469

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 58.9068

PM7_Total_Energy_ev -4990.74562

PM7_Electronic_Energy_ev -42727.45266

PM7_Dipole_Debye 5.4078

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.473

PM7_LUMO_Energy_ev -0.572

PM7_COSMO_Area_square_ang 489.09

PM7_COSMO_Volue_cubic_ang 549.5

PM7_Electron_Affinity_ev 0.572

PM7_Ionization_Energy_ev 8.473

PM7_Energy_Gap_ev 7.901

PM7_Global_Hardness_ev 3.9505

PM7_Global_Softness_ev 0.25313251487153526

PM7_Chemical_Potential_ev -4.5225

PM7_Electronigativity_ev 4.5225

PM7_Back_Donation_Energy_ev -0.987625

PM7_Electrophilicity_ev 2.588660454372864

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

SMILES c1ccc2c(c1)c(c[nH]2)CN3CCN(CC3)c4ncc(cn4)C(=O)NNCCCCCC

Canonical_SMILES CCCCCCNNC(=O)c1cnc(nc1)N1CCN(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)/f/h29H

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)

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:65nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;5.5276,-6.2422,0;3.8759,-6.7736,0;3.2858,.5023,0;1.736,-.0012,0;4.8529,-6.9871,0;2.6938,-.3125,0;1.736,1.0058,0;4.2418,-5.0776,0;5.1578,-7.9395,0;4.604,-3.3852,0;2.9541,-3.9212,0;4.2935,-2.4293,0;2.6436,-2.9653,0;2.1689,-14.0057,0;3.0028,-1.2636,0;1.4286,-13.3333,0;2.101,-12.5931,0;2.7733,-11.8529,0;3.4457,-11.1126,0;4.118,-10.3724,0;5.2254,-5.2837,0;3.5671,-5.8225,0;2.6938,1.3169,0;3.9328,-4.1265,0;3.3117,-2.2146,0;4.4854,-8.6797,0;4.7903,-9.6321,0;6.135,-8.1516,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;6.0161,-6.349,0;3.5403,-7.1442,0;3.7858,.5023,0;4.9111,-3.7798,0;5.0457,-3.1509,0;2.4591,-3.9913,0;2.9376,-4.421,0;4.7888,-2.3607,0;4.3129,-1.9297,0;2.3343,-2.5725,0;2.2026,-3.2009,0;1.8327,-14.3758,0;2.5051,-13.6356,0;2.539,-14.3419,0;2.5272,-1.4181,0;3.4783,-1.1091,0;1.0585,-12.9972,0;1.0925,-13.7035,0;2.4711,-12.9293,0;1.7309,-12.2569,0;3.1434,-12.189,0;2.4032,-11.5167,0;3.8158,-11.4488,0;3.0755,-10.7764,0;4.4881,-10.7085,0;3.7479,-10.0362,0;2.8483,1.7924,0;3.9968,-8.5737,0;5.2789,-9.7382,0;

Duplicates CHEMBL5195676_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195676_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195676_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195676_p0.sdf

Formula	C₂₄H₃₃N₇O
MW	435.57
InChIKey	MMZYGJCCLIZGBV-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	11
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.43
logP	3.8795
PSA	89.18
MR	134.469
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	58.9068
PM7_Total_Energy_ev	-4990.74562
PM7_Electronic_Energy_ev	-42727.45266
PM7_Dipole_Debye	5.4078
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.473
PM7_LUMO_Energy_ev	-0.572
PM7_COSMO_Area_square_ang	489.09
PM7_COSMO_Volue_cubic_ang	549.5
PM7_Electron_Affinity_ev	0.572
PM7_Ionization_Energy_ev	8.473
PM7_Energy_Gap_ev	7.901
PM7_Global_Hardness_ev	3.9505
PM7_Global_Softness_ev	0.25313251487153526
PM7_Chemical_Potential_ev	-4.5225
PM7_Electronigativity_ev	4.5225
PM7_Back_Donation_Energy_ev	-0.987625
PM7_Electrophilicity_ev	2.588660454372864
OPENEYE_Name	~{N}'-hexyl-2-[4-(1~{H}-indol-3-ylmethyl)piperazin-1-yl]pyrimidine-5-carbohydrazide
SMILES	c1ccc2c(c1)c(c[nH]2)CN3CCN(CC3)c4ncc(cn4)C(=O)NNCCCCCC
Canonical_SMILES	CCCCCCNNC(=O)c1cnc(nc1)N1CCN(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)/f/h29H
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)
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:65nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;5.5276,-6.2422,0;3.8759,-6.7736,0;3.2858,.5023,0;1.736,-.0012,0;4.8529,-6.9871,0;2.6938,-.3125,0;1.736,1.0058,0;4.2418,-5.0776,0;5.1578,-7.9395,0;4.604,-3.3852,0;2.9541,-3.9212,0;4.2935,-2.4293,0;2.6436,-2.9653,0;2.1689,-14.0057,0;3.0028,-1.2636,0;1.4286,-13.3333,0;2.101,-12.5931,0;2.7733,-11.8529,0;3.4457,-11.1126,0;4.118,-10.3724,0;5.2254,-5.2837,0;3.5671,-5.8225,0;2.6938,1.3169,0;3.9328,-4.1265,0;3.3117,-2.2146,0;4.4854,-8.6797,0;4.7903,-9.6321,0;6.135,-8.1516,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;6.0161,-6.349,0;3.5403,-7.1442,0;3.7858,.5023,0;4.9111,-3.7798,0;5.0457,-3.1509,0;2.4591,-3.9913,0;2.9376,-4.421,0;4.7888,-2.3607,0;4.3129,-1.9297,0;2.3343,-2.5725,0;2.2026,-3.2009,0;1.8327,-14.3758,0;2.5051,-13.6356,0;2.539,-14.3419,0;2.5272,-1.4181,0;3.4783,-1.1091,0;1.0585,-12.9972,0;1.0925,-13.7035,0;2.4711,-12.9293,0;1.7309,-12.2569,0;3.1434,-12.189,0;2.4032,-11.5167,0;3.8158,-11.4488,0;3.0755,-10.7764,0;4.4881,-10.7085,0;3.7479,-10.0362,0;2.8483,1.7924,0;3.9968,-8.5737,0;5.2789,-9.7382,0;
Duplicates	CHEMBL5195676_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195676_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195676_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195676_p0.sdf