CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07232_p7_t0 (6631)

Formula C₁₃H₁₇N₄O

MW 245.3

InChIKey JNAHVYVRKWKWKQ-FKQDIPAZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 35

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.4

logP 2.5037

PSA 88.38

MR 73.831

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 141.39103

PM7_Total_Energy_ev -2860.23207

PM7_Electronic_Energy_ev -20147.32988

PM7_Dipole_Debye 8.72251

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.291

PM7_LUMO_Energy_ev -3.896

PM7_COSMO_Area_square_ang 267.79

PM7_COSMO_Volue_cubic_ang 293.55

PM7_Electron_Affinity_ev 3.896

PM7_Ionization_Energy_ev 12.291

PM7_Energy_Gap_ev 8.395

PM7_Global_Hardness_ev 4.1975

PM7_Global_Softness_ev 0.23823704586063132

PM7_Chemical_Potential_ev -8.0935

PM7_Electronigativity_ev 8.0935

PM7_Back_Donation_Energy_ev -1.049375

PM7_Electrophilicity_ev 7.802828141751042

OPENEYE_Name 2-[(2~{R})-2-methylpyrrolidin-1-ium-2-yl]-3~{H}-benzimidazole-4-carboxamide

SMILES c1cc(c2c(c1)nc([nH]2)C3(CCC[NH2+]3)C)C(=O)N

Canonical_SMILES NC(=O)c1cccc2c1[nH]c(n2)[C@@]1(C)CCC[NH2+]1

InChI 1/C13H16N4O/c1-13(6-3-7-15-13)12-16-9-5-2-4-8(11(14)18)10(9)17-12/h2,4-5,15H,3,6-7H2,1H3,(H2,14,18)(H,16,17)/p+1/fC13H17N4O/h15,17H,14H2/q+1

InChI_3D 1S/C13H16N4O/c1-13(6-3-7-15-13)12-16-9-5-2-4-8(11(14)18)10(9)17-12/h2,4-5,15H,3,6-7H2,1H3,(H2,14,18)(H,16,17)/p+1/t13-/m1/s1

AuxInfo 1/1/N:13,1,9,2,3,10,11,4,5,6,8,7,12,17,16,14,15,18/F:m/rA:35cCCCCCCCCCCCCCNNN+NOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s4;;s9;s9;s7s10;s12;s5d7;s6s7;s11s12;s8;d8;s1;s2;s3;s9;s9;s10;s10;s11;s11;s13;s13;s13;s15;s16;s17;s17;s16;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;3.2858,.5022,0;.868,2.5137,0;6.5174,1.1623,0;6.0158,.2954,0;5.8471,1.9043,0;5.0358,.5023,0;4.8541,-1.2382,0;2.6938,-.3126,0;2.6938,1.3168,0;4.9314,1.5015,0;1.734,3.0137,0;.002,3.0137,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;6.9219,.8683,0;6.8517,1.5341,0;5.8616,-.1802,0;6.4725,.092,0;6.2517,2.198,0;5.5982,2.3379,0;4.3569,-1.1863,0;5.3514,-1.2901,0;4.8022,-1.7355,0;2.8483,1.7923,0;4.7784,1.9775,0;2.167,2.7637,0;1.734,3.5137,0;4.4421,1.3984,0;

Duplicates DB07232_p7_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07232_p7_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07232_p7_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07232_p7_t0.sdf

Formula	C₁₃H₁₇N₄O
MW	245.3
InChIKey	JNAHVYVRKWKWKQ-FKQDIPAZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	35
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.4
logP	2.5037
PSA	88.38
MR	73.831
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	141.39103
PM7_Total_Energy_ev	-2860.23207
PM7_Electronic_Energy_ev	-20147.32988
PM7_Dipole_Debye	8.72251
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.291
PM7_LUMO_Energy_ev	-3.896
PM7_COSMO_Area_square_ang	267.79
PM7_COSMO_Volue_cubic_ang	293.55
PM7_Electron_Affinity_ev	3.896
PM7_Ionization_Energy_ev	12.291
PM7_Energy_Gap_ev	8.395
PM7_Global_Hardness_ev	4.1975
PM7_Global_Softness_ev	0.23823704586063132
PM7_Chemical_Potential_ev	-8.0935
PM7_Electronigativity_ev	8.0935
PM7_Back_Donation_Energy_ev	-1.049375
PM7_Electrophilicity_ev	7.802828141751042
OPENEYE_Name	2-[(2~{R})-2-methylpyrrolidin-1-ium-2-yl]-3~{H}-benzimidazole-4-carboxamide
SMILES	c1cc(c2c(c1)nc([nH]2)C3(CCC[NH2+]3)C)C(=O)N
Canonical_SMILES	NC(=O)c1cccc2c1[nH]c(n2)[C@@]1(C)CCC[NH2+]1
InChI	1/C13H16N4O/c1-13(6-3-7-15-13)12-16-9-5-2-4-8(11(14)18)10(9)17-12/h2,4-5,15H,3,6-7H2,1H3,(H2,14,18)(H,16,17)/p+1/fC13H17N4O/h15,17H,14H2/q+1
InChI_3D	1S/C13H16N4O/c1-13(6-3-7-15-13)12-16-9-5-2-4-8(11(14)18)10(9)17-12/h2,4-5,15H,3,6-7H2,1H3,(H2,14,18)(H,16,17)/p+1/t13-/m1/s1
AuxInfo	1/1/N:13,1,9,2,3,10,11,4,5,6,8,7,12,17,16,14,15,18/F:m/rA:35cCCCCCCCCCCCCCNNN+NOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s4;;s9;s9;s7s10;s12;s5d7;s6s7;s11s12;s8;d8;s1;s2;s3;s9;s9;s10;s10;s11;s11;s13;s13;s13;s15;s16;s17;s17;s16;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;3.2858,.5022,0;.868,2.5137,0;6.5174,1.1623,0;6.0158,.2954,0;5.8471,1.9043,0;5.0358,.5023,0;4.8541,-1.2382,0;2.6938,-.3126,0;2.6938,1.3168,0;4.9314,1.5015,0;1.734,3.0137,0;.002,3.0137,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;6.9219,.8683,0;6.8517,1.5341,0;5.8616,-.1802,0;6.4725,.092,0;6.2517,2.198,0;5.5982,2.3379,0;4.3569,-1.1863,0;5.3514,-1.2901,0;4.8022,-1.7355,0;2.8483,1.7923,0;4.7784,1.9775,0;2.167,2.7637,0;1.734,3.5137,0;4.4421,1.3984,0;
Duplicates	DB07232_p7_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07232_p7_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07232_p7_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07232_p7_t0.sdf