CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05738_p7 (5554)

Formula C₁₇H₂₂N₄O

MW 298.39

InChIKey VQWGYPVNVICKFC-DEKWZVFFNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 44

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.37

logP 2.6651

PSA 80.42

MR 89.528

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 378.50959

PM7_Total_Energy_ev -3408.85538

PM7_Electronic_Energy_ev -28110.31816

PM7_Dipole_Debye 15.89216

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.266

PM7_LUMO_Energy_ev -7.291

PM7_COSMO_Area_square_ang 303.07

PM7_COSMO_Volue_cubic_ang 359.78

PM7_Electron_Affinity_ev 7.291

PM7_Ionization_Energy_ev 15.266

PM7_Energy_Gap_ev 7.975

PM7_Global_Hardness_ev 3.9875

PM7_Global_Softness_ev 0.2507836990595611

PM7_Chemical_Potential_ev -11.2785

PM7_Electronigativity_ev 11.2785

PM7_Back_Donation_Energy_ev -0.996875

PM7_Electrophilicity_ev 15.950415329153605

OPENEYE_Name spiro[5,6-dihydroimidazo[1,2-c][3]benzazepin-1-ium-11,4'-piperidin-1-ium]-3-carboxamide

SMILES c1ccc2c(c1)CCn3c(c[nH+]c3C24CC[NH2+]CC4)C(=O)N

Canonical_SMILES NC(=O)c1c[nH]c2n1CCc1c(C32CC[NH2+]CC3)cccc1

InChI 1/C17H20N4O/c18-15(22)14-11-20-16-17(6-8-19-9-7-17)13-4-2-1-3-12(13)5-10-21(14)16/h1-4,11,19H,5-10H2,(H2,18,22)/p+2/fC17H22N4O/h19-20H,18H2/q+2

InChI_3D 1S/C17H21N4O/c18-15(22)14-11-20-16-17(6-8-19-9-7-17)13-4-2-1-3-12(13)5-10-21(14)16/h1-4,11,19-20H,5-10H2,(H2,18,22)/p+1

AuxInfo 1/1/N:1,2,3,4,11,12,13,15,16,14,5,6,7,8,10,9,17,21,20,18,19,22/E:(6,7)(8,9)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCN+NN+NOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;d5;;s8;s6;;;s11;s12;s13;s7s9s12s13;s5d9;s8s9s14;s15s16;s10;d10;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s20;s21;s21;s18;s20;/rC:;-.5,-.866,0;1,0,0;0,-1.7321,0;3.6009,-3.9475,0;1.5,-.866,0;1,-1.7321,0;3.9382,-3.0061,0;2.3209,-2.9577,0;4.8981,-2.7257,0;2.4888,-.717,0;.3904,-2.4404,0;1.6601,-3.6185,0;3.2219,-1.3972,0;-.2898,-3.1735,0;.9799,-4.3515,0;1.3653,-2.6629,0;2.6013,-3.9176,0;3.1472,-2.3944,0;.005,-4.129,0;5.1352,-1.7542,0;5.6209,-3.4167,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;-.25,-2.1651,0;3.8826,-4.3606,0;2.3062,-.2515,0;2.902,-.4353,0;-.0296,-2.1691,0;.5846,-1.9797,0;2.105,-3.3904,0;1.962,-4.0171,0;3.4719,-.9641,0;3.6997,-1.5445,0;-.7347,-3.4016,0;-.5917,-2.7749,0;1.3999,-4.6228,0;.7857,-4.8123,0;-.0199,-4.6284,0;4.7738,-1.4086,0;5.6151,-1.614,0;2.2955,-4.3131,0;-.4911,-4.1912,0;

Duplicates DB05738_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05738_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05738_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05738_p7.sdf

Formula	C₁₇H₂₂N₄O
MW	298.39
InChIKey	VQWGYPVNVICKFC-DEKWZVFFNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	44
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.37
logP	2.6651
PSA	80.42
MR	89.528
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	378.50959
PM7_Total_Energy_ev	-3408.85538
PM7_Electronic_Energy_ev	-28110.31816
PM7_Dipole_Debye	15.89216
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.266
PM7_LUMO_Energy_ev	-7.291
PM7_COSMO_Area_square_ang	303.07
PM7_COSMO_Volue_cubic_ang	359.78
PM7_Electron_Affinity_ev	7.291
PM7_Ionization_Energy_ev	15.266
PM7_Energy_Gap_ev	7.975
PM7_Global_Hardness_ev	3.9875
PM7_Global_Softness_ev	0.2507836990595611
PM7_Chemical_Potential_ev	-11.2785
PM7_Electronigativity_ev	11.2785
PM7_Back_Donation_Energy_ev	-0.996875
PM7_Electrophilicity_ev	15.950415329153605
OPENEYE_Name	spiro[5,6-dihydroimidazo[1,2-c][3]benzazepin-1-ium-11,4'-piperidin-1-ium]-3-carboxamide
SMILES	c1ccc2c(c1)CCn3c(c[nH+]c3C24CC[NH2+]CC4)C(=O)N
Canonical_SMILES	NC(=O)c1c[nH]c2n1CCc1c(C32CC[NH2+]CC3)cccc1
InChI	1/C17H20N4O/c18-15(22)14-11-20-16-17(6-8-19-9-7-17)13-4-2-1-3-12(13)5-10-21(14)16/h1-4,11,19H,5-10H2,(H2,18,22)/p+2/fC17H22N4O/h19-20H,18H2/q+2
InChI_3D	1S/C17H21N4O/c18-15(22)14-11-20-16-17(6-8-19-9-7-17)13-4-2-1-3-12(13)5-10-21(14)16/h1-4,11,19-20H,5-10H2,(H2,18,22)/p+1
AuxInfo	1/1/N:1,2,3,4,11,12,13,15,16,14,5,6,7,8,10,9,17,21,20,18,19,22/E:(6,7)(8,9)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCN+NN+NOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;d5;;s8;s6;;;s11;s12;s13;s7s9s12s13;s5d9;s8s9s14;s15s16;s10;d10;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s20;s21;s21;s18;s20;/rC:;-.5,-.866,0;1,0,0;0,-1.7321,0;3.6009,-3.9475,0;1.5,-.866,0;1,-1.7321,0;3.9382,-3.0061,0;2.3209,-2.9577,0;4.8981,-2.7257,0;2.4888,-.717,0;.3904,-2.4404,0;1.6601,-3.6185,0;3.2219,-1.3972,0;-.2898,-3.1735,0;.9799,-4.3515,0;1.3653,-2.6629,0;2.6013,-3.9176,0;3.1472,-2.3944,0;.005,-4.129,0;5.1352,-1.7542,0;5.6209,-3.4167,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;-.25,-2.1651,0;3.8826,-4.3606,0;2.3062,-.2515,0;2.902,-.4353,0;-.0296,-2.1691,0;.5846,-1.9797,0;2.105,-3.3904,0;1.962,-4.0171,0;3.4719,-.9641,0;3.6997,-1.5445,0;-.7347,-3.4016,0;-.5917,-2.7749,0;1.3999,-4.6228,0;.7857,-4.8123,0;-.0199,-4.6284,0;4.7738,-1.4086,0;5.6151,-1.614,0;2.2955,-4.3131,0;-.4911,-4.1912,0;
Duplicates	DB05738_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05738_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05738_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05738_p7.sdf