CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07213_p0 (6608)

Formula C₂₄H₂₅N₇O

MW 427.51

InChIKey FNWHPLLNMLOZTL-NVVVNYRMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 32

Number_Rings 6

Number_Bonds 62

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.75

logP 3.9124

PSA 109.51

MR 128.589

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 142.62749

PM7_Total_Energy_ev -4880.46284

PM7_Electronic_Energy_ev -41316.93467

PM7_Dipole_Debye 4.20129

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.151

PM7_LUMO_Energy_ev -0.818

PM7_COSMO_Area_square_ang 443.79

PM7_COSMO_Volue_cubic_ang 500.34

PM7_Electron_Affinity_ev 0.818

PM7_Ionization_Energy_ev 8.151

PM7_Energy_Gap_ev 7.333

PM7_Global_Hardness_ev 3.6665

PM7_Global_Softness_ev 0.2727396699849993

PM7_Chemical_Potential_ev -4.4845

PM7_Electronigativity_ev 4.4845

PM7_Back_Donation_Energy_ev -0.916625

PM7_Electrophilicity_ev 2.7424983294695213

OPENEYE_Name [5-[3-[5-(1-piperidylmethyl)-1~{H}-indol-2-yl]-1~{H}-indazol-6-yl]-2~{H}-triazol-4-yl]methanol

SMILES c1cc(cc2c1c(n[nH]2)c3cc4cc(ccc4[nH]3)CN5CCCCC5)c6c(n[nH]n6)CO

Canonical_SMILES OCc1n[nH]nc1c1ccc2c(c1)[nH]nc2c1[nH]c2c(c1)cc(cc2)CN1CCCCC1

InChI 1/C24H25N7O/c32-14-22-23(29-30-27-22)16-5-6-18-20(11-16)26-28-24(18)21-12-17-10-15(4-7-19(17)25-21)13-31-8-2-1-3-9-31/h4-7,10-12,25,32H,1-3,8-9,13-14H2,(H,26,28)(H,27,29,30)/f/h26,30H

InChI_3D 1S/C24H25N7O/c32-14-22-23(29-30-27-22)16-5-6-18-20(11-16)26-28-24(18)21-12-17-10-15(4-7-19(17)25-21)13-31-8-2-1-3-9-31/h4-7,10-12,25,32H,1-3,8-9,13-14H2,(H,26,28)(H,27,29,30)

AuxInfo 1/1/N:18,19,20,3,2,1,4,21,22,5,7,6,23,24,11,10,9,8,12,13,16,17,15,14,28,29,27,25,26,30,31,32/E:(2,3)(8,9)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;s1;s5s6;s2d7;s3d5;s4d9;s7d8;s8;s10;d6s14;s15;;s18;s18;s19;s20;s11;s17;d14;d15;d17;s12s16;s13s25;s26s27;s21s22s23;s24;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s28;s29;s30;s32;/rC:.868,-.4979,0;;3.5389,-4.5443,0;2.7876,-3.8757,0;4.7009,-3.2543,0;3.9606,-1.575,0;.868,1.5137,0;1.736,-.0013,0;3.9604,-2.5821,0;0,1.0058,0;4.4955,-4.2336,0;3.0027,-2.8932,0;1.736,1.0058,0;2.6938,-.3126,0;-.8675,1.5033,0;3.0028,-1.2637,0;-1.7803,1.0951,0;7.4794,-6.9131,0;6.5297,-7.2261,0;7.6889,-5.9352,0;5.7818,-6.5545,0;6.941,-5.2636,0;5.2396,-4.9017,0;-1.9837,.116,0;3.2858,.5022,0;-.9764,2.4988,0;-2.4554,1.8334,0;2.4109,-2.0784,0;2.6938,1.3168,0;-1.9564,2.7053,0;5.9836,-5.5699,0;-2.1871,-.8631,0;.8677,-.9979,0;-.4327,-.2506,0;3.4364,-5.0337,0;2.3121,-4.0301,0;5.1765,-3.1001,0;4.3652,-1.2812,0;.868,2.0137,0;7.9791,-6.9303,0;7.5502,-7.4081,0;6.7658,-7.6668,0;6.1364,-7.5349,0;7.9537,-5.5111,0;8.1524,-6.1228,0;5.5182,-6.9794,0;5.3172,-6.3697,0;6.7074,-4.8215,0;7.3352,-4.956,0;5.5736,-4.5297,0;4.9055,-5.2737,0;-1.4941,.0143,0;-2.4732,.2177,0;1.9109,-2.0783,0;2.8483,1.7923,0;-2.1611,3.1615,0;-1.8139,-1.1959,0;

Duplicates DB07213_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07213_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07213_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07213_p0.sdf

Formula	C₂₄H₂₅N₇O
MW	427.51
InChIKey	FNWHPLLNMLOZTL-NVVVNYRMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	32
Number_Rings	6
Number_Bonds	62
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.75
logP	3.9124
PSA	109.51
MR	128.589
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	142.62749
PM7_Total_Energy_ev	-4880.46284
PM7_Electronic_Energy_ev	-41316.93467
PM7_Dipole_Debye	4.20129
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.151
PM7_LUMO_Energy_ev	-0.818
PM7_COSMO_Area_square_ang	443.79
PM7_COSMO_Volue_cubic_ang	500.34
PM7_Electron_Affinity_ev	0.818
PM7_Ionization_Energy_ev	8.151
PM7_Energy_Gap_ev	7.333
PM7_Global_Hardness_ev	3.6665
PM7_Global_Softness_ev	0.2727396699849993
PM7_Chemical_Potential_ev	-4.4845
PM7_Electronigativity_ev	4.4845
PM7_Back_Donation_Energy_ev	-0.916625
PM7_Electrophilicity_ev	2.7424983294695213
OPENEYE_Name	[5-[3-[5-(1-piperidylmethyl)-1~{H}-indol-2-yl]-1~{H}-indazol-6-yl]-2~{H}-triazol-4-yl]methanol
SMILES	c1cc(cc2c1c(n[nH]2)c3cc4cc(ccc4[nH]3)CN5CCCCC5)c6c(n[nH]n6)CO
Canonical_SMILES	OCc1n[nH]nc1c1ccc2c(c1)[nH]nc2c1[nH]c2c(c1)cc(cc2)CN1CCCCC1
InChI	1/C24H25N7O/c32-14-22-23(29-30-27-22)16-5-6-18-20(11-16)26-28-24(18)21-12-17-10-15(4-7-19(17)25-21)13-31-8-2-1-3-9-31/h4-7,10-12,25,32H,1-3,8-9,13-14H2,(H,26,28)(H,27,29,30)/f/h26,30H
InChI_3D	1S/C24H25N7O/c32-14-22-23(29-30-27-22)16-5-6-18-20(11-16)26-28-24(18)21-12-17-10-15(4-7-19(17)25-21)13-31-8-2-1-3-9-31/h4-7,10-12,25,32H,1-3,8-9,13-14H2,(H,26,28)(H,27,29,30)
AuxInfo	1/1/N:18,19,20,3,2,1,4,21,22,5,7,6,23,24,11,10,9,8,12,13,16,17,15,14,28,29,27,25,26,30,31,32/E:(2,3)(8,9)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;s1;s5s6;s2d7;s3d5;s4d9;s7d8;s8;s10;d6s14;s15;;s18;s18;s19;s20;s11;s17;d14;d15;d17;s12s16;s13s25;s26s27;s21s22s23;s24;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s28;s29;s30;s32;/rC:.868,-.4979,0;;3.5389,-4.5443,0;2.7876,-3.8757,0;4.7009,-3.2543,0;3.9606,-1.575,0;.868,1.5137,0;1.736,-.0013,0;3.9604,-2.5821,0;0,1.0058,0;4.4955,-4.2336,0;3.0027,-2.8932,0;1.736,1.0058,0;2.6938,-.3126,0;-.8675,1.5033,0;3.0028,-1.2637,0;-1.7803,1.0951,0;7.4794,-6.9131,0;6.5297,-7.2261,0;7.6889,-5.9352,0;5.7818,-6.5545,0;6.941,-5.2636,0;5.2396,-4.9017,0;-1.9837,.116,0;3.2858,.5022,0;-.9764,2.4988,0;-2.4554,1.8334,0;2.4109,-2.0784,0;2.6938,1.3168,0;-1.9564,2.7053,0;5.9836,-5.5699,0;-2.1871,-.8631,0;.8677,-.9979,0;-.4327,-.2506,0;3.4364,-5.0337,0;2.3121,-4.0301,0;5.1765,-3.1001,0;4.3652,-1.2812,0;.868,2.0137,0;7.9791,-6.9303,0;7.5502,-7.4081,0;6.7658,-7.6668,0;6.1364,-7.5349,0;7.9537,-5.5111,0;8.1524,-6.1228,0;5.5182,-6.9794,0;5.3172,-6.3697,0;6.7074,-4.8215,0;7.3352,-4.956,0;5.5736,-4.5297,0;4.9055,-5.2737,0;-1.4941,.0143,0;-2.4732,.2177,0;1.9109,-2.0783,0;2.8483,1.7923,0;-2.1611,3.1615,0;-1.8139,-1.1959,0;
Duplicates	DB07213_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07213_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07213_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07213_p0.sdf