CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07618_p0_t0 (7095)

Formula C₂₄H₃₁N₅O₂

MW 421.54

InChIKey AITZHKQVQNLKHI-PJQSKVNONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 66

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.88

logP 3.9892

PSA 104.11

MR 124.902

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -2.84631

PM7_Total_Energy_ev -4887.00979

PM7_Electronic_Energy_ev -44783.08367

PM7_Dipole_Debye 6.8187

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.824

PM7_LUMO_Energy_ev -1.066

PM7_COSMO_Area_square_ang 439

PM7_COSMO_Volue_cubic_ang 512.88

PM7_Electron_Affinity_ev 1.066

PM7_Ionization_Energy_ev 8.824

PM7_Energy_Gap_ev 7.758

PM7_Global_Hardness_ev 3.879

PM7_Global_Softness_ev 0.25779840164990975

PM7_Chemical_Potential_ev -4.945

PM7_Electronigativity_ev 4.945

PM7_Back_Donation_Energy_ev -0.96975

PM7_Electrophilicity_ev 3.1519753802526425

OPENEYE_Name 2-[4-(aminomethyl)-1-piperidyl]-~{N}-(3-cyclohexyl-4-oxo-2~{H}-indeno[1,2-c]pyrazol-5-yl)acetamide

SMILES c1cc-2c(c(c1)NC(=O)CN3CCC(CC3)CN)C(=O)c4c2n[nH]c4C5CCCCC5

Canonical_SMILES NCC1CCN(CC1)CC(=O)Nc1cccc2c1C(=O)c1c2n[nH]c1C1CCCCC1

InChI 1/C24H31N5O2/c25-13-15-9-11-29(12-10-15)14-19(30)26-18-8-4-7-17-20(18)24(31)21-22(27-28-23(17)21)16-5-2-1-3-6-16/h4,7-8,15-16H,1-3,5-6,9-14,25H2,(H,26,30)(H,27,28)/f/h26-27H

InChI_3D 1S/C24H31N5O2/c25-13-15-9-11-29(12-10-15)14-19(30)26-18-8-4-7-17-20(18)24(31)21-22(27-28-23(17)21)16-5-2-1-3-6-16/h4,7-8,15-16H,1-3,5-6,9-14,25H2,(H,26,30)(H,27,28)

AuxInfo 1/1/N:12,13,14,1,15,16,2,3,17,18,19,20,24,23,22,21,4,7,11,5,6,9,8,10,28,29,26,25,27,31,30/E:(2,3)(5,6)(9,10)(11,12)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;;d3s5;s4s6;d6;s5s6;;;s12;s12;s13;s14;;;s17;s18;s9s15s16;s17s18;s11;s22;d8;s9s25;s19s20s23;s24;s7s11;d10;d11;s1;s2;s3;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s24;s24;s26;s28;s28;s29;/rC:.0051,1.0055,0;.8736,1.5067,0;;1.7426,.9967,0;1.7415,-.0079,0;3.2908,.4981,0;.8635,-.5043,0;2.6984,1.3061,0;4.2422,.8118,0;2.6967,-.3194,0;-.013,-1.9982,0;6.1533,-2.1602,0;5.1906,-1.8896,0;6.8731,-1.466,0;4.9451,-.9149,0;6.6276,-.4912,0;-.9051,-5.5049,0;.8298,-5.5171,0;-.8981,-4.4998,0;.8369,-4.5119,0;5.6624,-.2107,0;-.0411,-6.0085,0;-.02,-2.9982,0;1.073,-7.358,0;3.2838,2.1191,0;4.2379,1.8138,0;-.027,-3.9981,0;1.7097,-8.1291,0;.8565,-1.5043,0;3.0051,-1.2706,0;-.8755,-1.4921,0;-.4273,1.2566,0;.8754,2.0067,0;-.4343,-.2478,0;6.5583,-2.4536,0;5.9356,-2.6104,0;5.1405,-2.3871,0;4.692,-1.9262,0;7.3296,-1.262,0;7.1529,-1.8804,0;4.4893,-1.1202,0;4.663,-.5021,0;6.6807,.006,0;7.1264,-.4561,0;-1.0785,-5.9739,0;-1.397,-5.4151,0;1.3229,-5.4342,0;.9967,-5.9884,0;-1.3909,-4.5841,0;-1.0676,-4.0294,0;1.013,-4.044,0;1.3285,-4.6032,0;5.8814,.2388,0;-.3648,-6.3896,0;.48,-3.0017,0;-.52,-2.9947,0;1.4586,-7.0397,0;.6875,-7.6763,0;4.6411,2.1095,0;2.2028,-8.0463,0;1.5349,-8.5976,0;1.2877,-1.7573,0;

Duplicates DB07618_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07618_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07618_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07618_p0_t0.sdf

Formula	C₂₄H₃₁N₅O₂
MW	421.54
InChIKey	AITZHKQVQNLKHI-PJQSKVNONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	66
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.88
logP	3.9892
PSA	104.11
MR	124.902
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-2.84631
PM7_Total_Energy_ev	-4887.00979
PM7_Electronic_Energy_ev	-44783.08367
PM7_Dipole_Debye	6.8187
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.824
PM7_LUMO_Energy_ev	-1.066
PM7_COSMO_Area_square_ang	439
PM7_COSMO_Volue_cubic_ang	512.88
PM7_Electron_Affinity_ev	1.066
PM7_Ionization_Energy_ev	8.824
PM7_Energy_Gap_ev	7.758
PM7_Global_Hardness_ev	3.879
PM7_Global_Softness_ev	0.25779840164990975
PM7_Chemical_Potential_ev	-4.945
PM7_Electronigativity_ev	4.945
PM7_Back_Donation_Energy_ev	-0.96975
PM7_Electrophilicity_ev	3.1519753802526425
OPENEYE_Name	2-[4-(aminomethyl)-1-piperidyl]-~{N}-(3-cyclohexyl-4-oxo-2~{H}-indeno[1,2-c]pyrazol-5-yl)acetamide
SMILES	c1cc-2c(c(c1)NC(=O)CN3CCC(CC3)CN)C(=O)c4c2n[nH]c4C5CCCCC5
Canonical_SMILES	NCC1CCN(CC1)CC(=O)Nc1cccc2c1C(=O)c1c2n[nH]c1C1CCCCC1
InChI	1/C24H31N5O2/c25-13-15-9-11-29(12-10-15)14-19(30)26-18-8-4-7-17-20(18)24(31)21-22(27-28-23(17)21)16-5-2-1-3-6-16/h4,7-8,15-16H,1-3,5-6,9-14,25H2,(H,26,30)(H,27,28)/f/h26-27H
InChI_3D	1S/C24H31N5O2/c25-13-15-9-11-29(12-10-15)14-19(30)26-18-8-4-7-17-20(18)24(31)21-22(27-28-23(17)21)16-5-2-1-3-6-16/h4,7-8,15-16H,1-3,5-6,9-14,25H2,(H,26,30)(H,27,28)
AuxInfo	1/1/N:12,13,14,1,15,16,2,3,17,18,19,20,24,23,22,21,4,7,11,5,6,9,8,10,28,29,26,25,27,31,30/E:(2,3)(5,6)(9,10)(11,12)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;;d3s5;s4s6;d6;s5s6;;;s12;s12;s13;s14;;;s17;s18;s9s15s16;s17s18;s11;s22;d8;s9s25;s19s20s23;s24;s7s11;d10;d11;s1;s2;s3;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s24;s24;s26;s28;s28;s29;/rC:.0051,1.0055,0;.8736,1.5067,0;;1.7426,.9967,0;1.7415,-.0079,0;3.2908,.4981,0;.8635,-.5043,0;2.6984,1.3061,0;4.2422,.8118,0;2.6967,-.3194,0;-.013,-1.9982,0;6.1533,-2.1602,0;5.1906,-1.8896,0;6.8731,-1.466,0;4.9451,-.9149,0;6.6276,-.4912,0;-.9051,-5.5049,0;.8298,-5.5171,0;-.8981,-4.4998,0;.8369,-4.5119,0;5.6624,-.2107,0;-.0411,-6.0085,0;-.02,-2.9982,0;1.073,-7.358,0;3.2838,2.1191,0;4.2379,1.8138,0;-.027,-3.9981,0;1.7097,-8.1291,0;.8565,-1.5043,0;3.0051,-1.2706,0;-.8755,-1.4921,0;-.4273,1.2566,0;.8754,2.0067,0;-.4343,-.2478,0;6.5583,-2.4536,0;5.9356,-2.6104,0;5.1405,-2.3871,0;4.692,-1.9262,0;7.3296,-1.262,0;7.1529,-1.8804,0;4.4893,-1.1202,0;4.663,-.5021,0;6.6807,.006,0;7.1264,-.4561,0;-1.0785,-5.9739,0;-1.397,-5.4151,0;1.3229,-5.4342,0;.9967,-5.9884,0;-1.3909,-4.5841,0;-1.0676,-4.0294,0;1.013,-4.044,0;1.3285,-4.6032,0;5.8814,.2388,0;-.3648,-6.3896,0;.48,-3.0017,0;-.52,-2.9947,0;1.4586,-7.0397,0;.6875,-7.6763,0;4.6411,2.1095,0;2.2028,-8.0463,0;1.5349,-8.5976,0;1.2877,-1.7573,0;
Duplicates	DB07618_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07618_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07618_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07618_p0_t0.sdf