CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11793_p7 (9507)

Formula C₁₉H₂₁N₄O

MW 321.4

InChIKey PCHKPVIQAHNQLW-RBWPEAMVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.63

logP 3.8347

PSA 77.52

MR 98.9243

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 204.73753

PM7_Total_Energy_ev -3649.30591

PM7_Electronic_Energy_ev -27925.96956

PM7_Dipole_Debye 32.81015

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.695

PM7_LUMO_Energy_ev -3.93

PM7_COSMO_Area_square_ang 346.26

PM7_COSMO_Volue_cubic_ang 388.45

PM7_Electron_Affinity_ev 3.93

PM7_Ionization_Energy_ev 10.695

PM7_Energy_Gap_ev 6.765

PM7_Global_Hardness_ev 3.3825

PM7_Global_Softness_ev 0.29563932002956395

PM7_Chemical_Potential_ev -7.3125

PM7_Electronigativity_ev 7.3125

PM7_Back_Donation_Energy_ev -0.845625

PM7_Electrophilicity_ev 7.904309866962306

OPENEYE_Name 2-[4-[(3~{S})-piperidin-1-ium-3-yl]phenyl]indazole-7-carboxamide

SMILES c1cc2cn(nc2c(c1)C(=O)N)c3ccc(cc3)C4CCC[NH2+]C4

Canonical_SMILES NC(=O)c1cccc2c1nn(c2)c1ccc(cc1)[C@@H]1CCC[NH2+]C1

InChI 1/C19H20N4O/c20-19(24)17-5-1-3-15-12-23(22-18(15)17)16-8-6-13(7-9-16)14-4-2-10-21-11-14/h1,3,5-9,12,14,21H,2,4,10-11H2,(H2,20,24)/p+1/fC19H21N4O/h21H,20H2/q+1

InChI_3D 1S/C19H20N4O/c20-19(24)17-5-1-3-15-12-23(22-18(15)17)16-8-6-13(7-9-16)14-4-2-10-21-11-14/h1,3,5-9,12,14,21H,2,4,10-11H2,(H2,20,24)/p+1/t14-/m1/s1

AuxInfo 1/1/N:1,15,2,16,3,4,5,6,7,17,18,8,11,19,9,13,10,12,14,23,22,20,21,24/E:(6,7)(8,9)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCCNNN+NOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;;s2d8;d3;s4d5;s9s10;s6d7;s10;;s15;s15;;s11s16s18;d12;s8s13s20;s17s18;s14;d14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s22;s23;s23;s22;/rC:;.868,-.4979,0;0,1.0058,0;5.7988,-.3652,0;5.7986,1.3698,0;4.7936,-.3652,0;4.7934,1.3698,0;2.6938,-.3126,0;1.736,-.0013,0;.868,1.5137,0;6.2962,.5024,0;1.736,1.0058,0;4.2858,.5023,0;.868,2.5137,0;9.7551,.203,0;8.9866,.8427,0;9.5816,-.7872,0;7.8727,-.4876,0;8.0462,.5025,0;2.6938,1.3168,0;3.2858,.5022,0;8.6395,-1.1375,0;1.734,3.0137,0;.002,3.0137,0;-.4327,-.2506,0;.8677,-.9979,0;-.4337,1.2545,0;6.0494,-.7978,0;6.0493,1.8025,0;4.5449,-.799,0;4.5447,1.8035,0;2.8483,-.7881,0;10.0039,.6367,0;10.2253,.0329,0;8.7365,1.2757,0;9.3689,1.1649,0;10.0816,-.7857,0;9.6709,-1.2791,0;7.6214,-.9199,0;7.403,-.3162,0;7.9598,.995,0;8.8908,-1.5697,0;2.167,2.7637,0;1.734,3.5137,0;8.2562,-1.4585,0;

Duplicates DB11793_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11793_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11793_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11793_p7.sdf

Formula	C₁₉H₂₁N₄O
MW	321.4
InChIKey	PCHKPVIQAHNQLW-RBWPEAMVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.63
logP	3.8347
PSA	77.52
MR	98.9243
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	204.73753
PM7_Total_Energy_ev	-3649.30591
PM7_Electronic_Energy_ev	-27925.96956
PM7_Dipole_Debye	32.81015
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.695
PM7_LUMO_Energy_ev	-3.93
PM7_COSMO_Area_square_ang	346.26
PM7_COSMO_Volue_cubic_ang	388.45
PM7_Electron_Affinity_ev	3.93
PM7_Ionization_Energy_ev	10.695
PM7_Energy_Gap_ev	6.765
PM7_Global_Hardness_ev	3.3825
PM7_Global_Softness_ev	0.29563932002956395
PM7_Chemical_Potential_ev	-7.3125
PM7_Electronigativity_ev	7.3125
PM7_Back_Donation_Energy_ev	-0.845625
PM7_Electrophilicity_ev	7.904309866962306
OPENEYE_Name	2-[4-[(3~{S})-piperidin-1-ium-3-yl]phenyl]indazole-7-carboxamide
SMILES	c1cc2cn(nc2c(c1)C(=O)N)c3ccc(cc3)C4CCC[NH2+]C4
Canonical_SMILES	NC(=O)c1cccc2c1nn(c2)c1ccc(cc1)[C@@H]1CCC[NH2+]C1
InChI	1/C19H20N4O/c20-19(24)17-5-1-3-15-12-23(22-18(15)17)16-8-6-13(7-9-16)14-4-2-10-21-11-14/h1,3,5-9,12,14,21H,2,4,10-11H2,(H2,20,24)/p+1/fC19H21N4O/h21H,20H2/q+1
InChI_3D	1S/C19H20N4O/c20-19(24)17-5-1-3-15-12-23(22-18(15)17)16-8-6-13(7-9-16)14-4-2-10-21-11-14/h1,3,5-9,12,14,21H,2,4,10-11H2,(H2,20,24)/p+1/t14-/m1/s1
AuxInfo	1/1/N:1,15,2,16,3,4,5,6,7,17,18,8,11,19,9,13,10,12,14,23,22,20,21,24/E:(6,7)(8,9)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCCNNN+NOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;;s2d8;d3;s4d5;s9s10;s6d7;s10;;s15;s15;;s11s16s18;d12;s8s13s20;s17s18;s14;d14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s22;s23;s23;s22;/rC:;.868,-.4979,0;0,1.0058,0;5.7988,-.3652,0;5.7986,1.3698,0;4.7936,-.3652,0;4.7934,1.3698,0;2.6938,-.3126,0;1.736,-.0013,0;.868,1.5137,0;6.2962,.5024,0;1.736,1.0058,0;4.2858,.5023,0;.868,2.5137,0;9.7551,.203,0;8.9866,.8427,0;9.5816,-.7872,0;7.8727,-.4876,0;8.0462,.5025,0;2.6938,1.3168,0;3.2858,.5022,0;8.6395,-1.1375,0;1.734,3.0137,0;.002,3.0137,0;-.4327,-.2506,0;.8677,-.9979,0;-.4337,1.2545,0;6.0494,-.7978,0;6.0493,1.8025,0;4.5449,-.799,0;4.5447,1.8035,0;2.8483,-.7881,0;10.0039,.6367,0;10.2253,.0329,0;8.7365,1.2757,0;9.3689,1.1649,0;10.0816,-.7857,0;9.6709,-1.2791,0;7.6214,-.9199,0;7.403,-.3162,0;7.9598,.995,0;8.8908,-1.5697,0;2.167,2.7637,0;1.734,3.5137,0;8.2562,-1.4585,0;
Duplicates	DB11793_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11793_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11793_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11793_p7.sdf