CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199993_p0 (2542990)

Formula C₂₅H₃₅N₇O

MW 449.6

InChIKey MFURNFAEMKSLIT-SREBMQDQNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 71

Rotat_Bonds 12

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 3.52

logP 3.922

PSA 89.18

MR 139.276

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 53.3596

PM7_Total_Energy_ev -5140.75531

PM7_Electronic_Energy_ev -43924.85239

PM7_Dipole_Debye 4.29447

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.502

PM7_LUMO_Energy_ev -0.6

PM7_COSMO_Area_square_ang 515.55

PM7_COSMO_Volue_cubic_ang 566.62

PM7_Electron_Affinity_ev 0.6

PM7_Ionization_Energy_ev 8.502

PM7_Energy_Gap_ev 7.902

PM7_Global_Hardness_ev 3.951

PM7_Global_Softness_ev 0.2531004808909137

PM7_Chemical_Potential_ev -4.551

PM7_Electronigativity_ev 4.551

PM7_Back_Donation_Energy_ev -0.98775

PM7_Electrophilicity_ev 2.6210580865603643

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

SMILES c1ccc2c(c1)c(c[nH]2)CCN3CCN(CC3)c4ncc(cn4)C(=O)NNCCCCCC

Canonical_SMILES CCCCCCNNC(=O)c1cnc(nc1)N1CCN(CC1)CCc1c[nH]c2c1cccc2

InChI 1/C25H35N7O/c1-2-3-4-7-11-29-30-24(33)21-18-27-25(28-19-21)32-15-13-31(14-16-32)12-10-20-17-26-23-9-6-5-8-22(20)23/h5-6,8-9,17-19,26,29H,2-4,7,10-16H2,1H3,(H,30,33)/f/h30H

InChI_3D 1S/C25H35N7O/c1-2-3-4-7-11-29-30-24(33)21-18-27-25(28-19-21)32-15-13-31(14-16-32)12-10-20-17-26-23-9-6-5-8-22(20)23/h5-6,8-9,17-19,26,29H,2-4,7,10-16H2,1H3,(H,30,33)

AuxInfo 1/1/N:18,20,21,22,1,2,23,3,4,19,25,24,16,17,14,15,7,5,6,10,9,8,11,13,12,28,26,27,32,31,30,29,33/E:(13,14)(15,16)(18,19)(27,28)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d3;d5s6;d7s8;d4s8;;s9;;;s14;s15;;s10;s18;s20;s21;s22;s19;s23;s5d12;d6s12;s7s11;s12s14s15;s16s17s24;s13;s25s31;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;s25;s25;s28;s31;s32;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;5.8366,-7.1932,0;4.1849,-7.7247,0;3.2858,.5023,0;1.736,-.0012,0;5.1618,-7.9382,0;2.6938,-.3125,0;1.736,1.0058,0;4.5508,-6.0286,0;5.4667,-8.8906,0;4.913,-4.3363,0;3.2631,-4.8723,0;4.6025,-3.3804,0;2.9526,-3.9164,0;1.0653,-15.0247,0;3.0028,-1.2636,0;1.7376,-14.2844,0;2.41,-13.5442,0;3.0823,-12.8039,0;3.7546,-12.0637,0;3.3117,-2.2146,0;4.427,-11.3234,0;5.5344,-6.2348,0;3.876,-6.7736,0;2.6938,1.3169,0;4.2418,-5.0776,0;3.6207,-3.1657,0;4.7944,-9.6308,0;5.0993,-10.5832,0;6.444,-9.1027,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;6.325,-7.3,0;3.8492,-8.0953,0;3.7858,.5023,0;5.2201,-4.7309,0;5.3547,-4.102,0;2.768,-4.9423,0;3.2465,-5.372,0;5.0977,-3.3118,0;4.6219,-2.8808,0;2.6432,-3.5236,0;2.5115,-4.1519,0;1.4354,-15.3608,0;.6952,-14.6885,0;.7291,-15.3948,0;2.5272,-1.4181,0;3.4783,-1.1091,0;2.1077,-14.6206,0;1.3675,-13.9483,0;2.7801,-13.8803,0;2.0398,-13.208,0;3.4524,-13.1401,0;2.7122,-12.4678,0;4.1248,-12.3998,0;3.3845,-11.7275,0;2.8362,-2.3691,0;3.7873,-2.0602,0;4.7971,-11.6596,0;4.0568,-10.9873,0;2.8483,1.7924,0;4.3058,-9.5247,0;5.5879,-10.6893,0;

Duplicates CHEMBL5199993_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199993_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199993_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199993_p0.sdf

Formula	C₂₅H₃₅N₇O
MW	449.6
InChIKey	MFURNFAEMKSLIT-SREBMQDQNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	71
Rotat_Bonds	12
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	3.52
logP	3.922
PSA	89.18
MR	139.276
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	53.3596
PM7_Total_Energy_ev	-5140.75531
PM7_Electronic_Energy_ev	-43924.85239
PM7_Dipole_Debye	4.29447
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.502
PM7_LUMO_Energy_ev	-0.6
PM7_COSMO_Area_square_ang	515.55
PM7_COSMO_Volue_cubic_ang	566.62
PM7_Electron_Affinity_ev	0.6
PM7_Ionization_Energy_ev	8.502
PM7_Energy_Gap_ev	7.902
PM7_Global_Hardness_ev	3.951
PM7_Global_Softness_ev	0.2531004808909137
PM7_Chemical_Potential_ev	-4.551
PM7_Electronigativity_ev	4.551
PM7_Back_Donation_Energy_ev	-0.98775
PM7_Electrophilicity_ev	2.6210580865603643
OPENEYE_Name	~{N}'-hexyl-2-[4-[2-(1~{H}-indol-3-yl)ethyl]piperazin-1-yl]pyrimidine-5-carbohydrazide
SMILES	c1ccc2c(c1)c(c[nH]2)CCN3CCN(CC3)c4ncc(cn4)C(=O)NNCCCCCC
Canonical_SMILES	CCCCCCNNC(=O)c1cnc(nc1)N1CCN(CC1)CCc1c[nH]c2c1cccc2
InChI	1/C25H35N7O/c1-2-3-4-7-11-29-30-24(33)21-18-27-25(28-19-21)32-15-13-31(14-16-32)12-10-20-17-26-23-9-6-5-8-22(20)23/h5-6,8-9,17-19,26,29H,2-4,7,10-16H2,1H3,(H,30,33)/f/h30H
InChI_3D	1S/C25H35N7O/c1-2-3-4-7-11-29-30-24(33)21-18-27-25(28-19-21)32-15-13-31(14-16-32)12-10-20-17-26-23-9-6-5-8-22(20)23/h5-6,8-9,17-19,26,29H,2-4,7,10-16H2,1H3,(H,30,33)
AuxInfo	1/1/N:18,20,21,22,1,2,23,3,4,19,25,24,16,17,14,15,7,5,6,10,9,8,11,13,12,28,26,27,32,31,30,29,33/E:(13,14)(15,16)(18,19)(27,28)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d3;d5s6;d7s8;d4s8;;s9;;;s14;s15;;s10;s18;s20;s21;s22;s19;s23;s5d12;d6s12;s7s11;s12s14s15;s16s17s24;s13;s25s31;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;s25;s25;s28;s31;s32;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;5.8366,-7.1932,0;4.1849,-7.7247,0;3.2858,.5023,0;1.736,-.0012,0;5.1618,-7.9382,0;2.6938,-.3125,0;1.736,1.0058,0;4.5508,-6.0286,0;5.4667,-8.8906,0;4.913,-4.3363,0;3.2631,-4.8723,0;4.6025,-3.3804,0;2.9526,-3.9164,0;1.0653,-15.0247,0;3.0028,-1.2636,0;1.7376,-14.2844,0;2.41,-13.5442,0;3.0823,-12.8039,0;3.7546,-12.0637,0;3.3117,-2.2146,0;4.427,-11.3234,0;5.5344,-6.2348,0;3.876,-6.7736,0;2.6938,1.3169,0;4.2418,-5.0776,0;3.6207,-3.1657,0;4.7944,-9.6308,0;5.0993,-10.5832,0;6.444,-9.1027,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;6.325,-7.3,0;3.8492,-8.0953,0;3.7858,.5023,0;5.2201,-4.7309,0;5.3547,-4.102,0;2.768,-4.9423,0;3.2465,-5.372,0;5.0977,-3.3118,0;4.6219,-2.8808,0;2.6432,-3.5236,0;2.5115,-4.1519,0;1.4354,-15.3608,0;.6952,-14.6885,0;.7291,-15.3948,0;2.5272,-1.4181,0;3.4783,-1.1091,0;2.1077,-14.6206,0;1.3675,-13.9483,0;2.7801,-13.8803,0;2.0398,-13.208,0;3.4524,-13.1401,0;2.7122,-12.4678,0;4.1248,-12.3998,0;3.3845,-11.7275,0;2.8362,-2.3691,0;3.7873,-2.0602,0;4.7971,-11.6596,0;4.0568,-10.9873,0;2.8483,1.7924,0;4.3058,-9.5247,0;5.5879,-10.6893,0;
Duplicates	CHEMBL5199993_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199993_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199993_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199993_p0.sdf