CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199993_p7 (2542991)

Formula C₂₅H₃₆N₇O

MW 450.61

InChIKey MFURNFAEMKSLIT-IDLTXOCKNA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 69

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 72

Rotat_Bonds 12

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 3.52

logP 4.1362

PSA 90.38

MR 140.238

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 193.61856

PM7_Total_Energy_ev -5147.99013

PM7_Electronic_Energy_ev -44436.64325

PM7_Dipole_Debye 18.81445

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.885

PM7_LUMO_Energy_ev -3.804

PM7_COSMO_Area_square_ang 518.47

PM7_COSMO_Volue_cubic_ang 572.9

PM7_Electron_Affinity_ev 3.804

PM7_Ionization_Energy_ev 10.885

PM7_Energy_Gap_ev 7.081

PM7_Global_Hardness_ev 3.5405

PM7_Global_Softness_ev 0.2824459822059031

PM7_Chemical_Potential_ev -7.3445

PM7_Electronigativity_ev 7.3445

PM7_Back_Donation_Energy_ev -0.885125

PM7_Electrophilicity_ev 7.617805430024008

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

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

Canonical_SMILES CCCCCCNNC(=O)c1cnc(nc1)N1CC[NH+](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)/p+1/fC25H36N7O/h30-31H/q+1

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)/p+1

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:69nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.3532,-7.7371,0;2.9625,-8.3857,0;3.2858,.5023,0;1.736,-.0012,0;1.9727,-8.5286,0;2.6938,-.3125,0;1.736,1.0058,0;2.7193,-6.6678,0;1.6003,-9.4566,0;2.4794,-4.9538,0;4.0866,-5.6069,0;2.8578,-4.0227,0;4.465,-4.6757,0;-5.7018,-11.3748,0;3.0028,-1.2636,0;-4.7119,-11.2333,0;-3.7219,-11.0919,0;-2.732,-10.9504,0;-1.742,-10.809,0;3.3117,-2.2146,0;-.7521,-10.6675,0;1.7234,-6.8028,0;3.3388,-7.4593,0;2.6938,1.3169,0;3.0957,-5.7414,0;3.8524,-3.879,0;.6103,-9.598,0;.2379,-10.5261,0;2.2177,-10.2432,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;.8584,-7.8086,0;3.2707,-8.7795,0;3.7858,.5023,0;2.1448,-5.3254,0;2.0557,-4.6884,0;4.5754,-5.7122,0;4.0673,-6.1065,0;2.3687,-3.9187,0;2.8743,-3.5229,0;4.8017,-4.3061,0;4.888,-4.9423,0;-5.7725,-10.8798,0;-5.6311,-11.8697,0;-6.1968,-11.4455,0;3.4783,-1.1091,0;2.5272,-1.4181,0;-4.6412,-11.7283,0;-4.7826,-10.7384,0;-3.6512,-11.5869,0;-3.7927,-10.5969,0;-2.6613,-11.4454,0;-2.8027,-10.4555,0;-1.6713,-11.304,0;-1.8128,-10.314,0;3.7873,-2.0602,0;2.8362,-2.3691,0;-.6814,-11.1625,0;-.8228,-10.1726,0;2.8483,1.7924,0;.3016,-9.2047,0;.5466,-10.9194,0;4.2948,-3.646,0;

Duplicates CHEMBL5199993_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199993_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199993_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199993_p7.sdf

Formula	C₂₅H₃₆N₇O
MW	450.61
InChIKey	MFURNFAEMKSLIT-IDLTXOCKNA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	69
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	72
Rotat_Bonds	12
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	3.52
logP	4.1362
PSA	90.38
MR	140.238
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	193.61856
PM7_Total_Energy_ev	-5147.99013
PM7_Electronic_Energy_ev	-44436.64325
PM7_Dipole_Debye	18.81445
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.885
PM7_LUMO_Energy_ev	-3.804
PM7_COSMO_Area_square_ang	518.47
PM7_COSMO_Volue_cubic_ang	572.9
PM7_Electron_Affinity_ev	3.804
PM7_Ionization_Energy_ev	10.885
PM7_Energy_Gap_ev	7.081
PM7_Global_Hardness_ev	3.5405
PM7_Global_Softness_ev	0.2824459822059031
PM7_Chemical_Potential_ev	-7.3445
PM7_Electronigativity_ev	7.3445
PM7_Back_Donation_Energy_ev	-0.885125
PM7_Electrophilicity_ev	7.617805430024008
OPENEYE_Name	~{N}'-hexyl-2-[4-[2-(1~{H}-indol-3-yl)ethyl]piperazin-4-ium-1-yl]pyrimidine-5-carbohydrazide
SMILES	c1ccc2c(c1)c(c[nH]2)CC[NH+]3CCN(CC3)c4ncc(cn4)C(=O)NNCCCCCC
Canonical_SMILES	CCCCCCNNC(=O)c1cnc(nc1)N1CC[NH+](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)/p+1/fC25H36N7O/h30-31H/q+1
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)/p+1
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:69nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.3532,-7.7371,0;2.9625,-8.3857,0;3.2858,.5023,0;1.736,-.0012,0;1.9727,-8.5286,0;2.6938,-.3125,0;1.736,1.0058,0;2.7193,-6.6678,0;1.6003,-9.4566,0;2.4794,-4.9538,0;4.0866,-5.6069,0;2.8578,-4.0227,0;4.465,-4.6757,0;-5.7018,-11.3748,0;3.0028,-1.2636,0;-4.7119,-11.2333,0;-3.7219,-11.0919,0;-2.732,-10.9504,0;-1.742,-10.809,0;3.3117,-2.2146,0;-.7521,-10.6675,0;1.7234,-6.8028,0;3.3388,-7.4593,0;2.6938,1.3169,0;3.0957,-5.7414,0;3.8524,-3.879,0;.6103,-9.598,0;.2379,-10.5261,0;2.2177,-10.2432,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;.8584,-7.8086,0;3.2707,-8.7795,0;3.7858,.5023,0;2.1448,-5.3254,0;2.0557,-4.6884,0;4.5754,-5.7122,0;4.0673,-6.1065,0;2.3687,-3.9187,0;2.8743,-3.5229,0;4.8017,-4.3061,0;4.888,-4.9423,0;-5.7725,-10.8798,0;-5.6311,-11.8697,0;-6.1968,-11.4455,0;3.4783,-1.1091,0;2.5272,-1.4181,0;-4.6412,-11.7283,0;-4.7826,-10.7384,0;-3.6512,-11.5869,0;-3.7927,-10.5969,0;-2.6613,-11.4454,0;-2.8027,-10.4555,0;-1.6713,-11.304,0;-1.8128,-10.314,0;3.7873,-2.0602,0;2.8362,-2.3691,0;-.6814,-11.1625,0;-.8228,-10.1726,0;2.8483,1.7924,0;.3016,-9.2047,0;.5466,-10.9194,0;4.2948,-3.646,0;
Duplicates	CHEMBL5199993_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199993_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199993_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199993_p7.sdf