CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07444_p7 (6890)

Formula C₁₉H₂₀N₃O₂

MW 322.39

InChIKey PKPNSCZPIWCHMW-ZLRDNGKZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 3

Unbranched_Chain 4

Chiral_Centers 0

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 2.39

logP 1.6828

PSA 82.5

MR 99.7998

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 133.84985

PM7_Total_Energy_ev -3746.00572

PM7_Electronic_Energy_ev -29430.85358

PM7_Dipole_Debye 29.63835

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.821

PM7_LUMO_Energy_ev -4.264

PM7_COSMO_Area_square_ang 340.76

PM7_COSMO_Volue_cubic_ang 382.56

PM7_Electron_Affinity_ev 4.264

PM7_Ionization_Energy_ev 10.821

PM7_Energy_Gap_ev 6.557

PM7_Global_Hardness_ev 3.2785

PM7_Global_Softness_ev 0.30501753850846425

PM7_Chemical_Potential_ev -7.5425

PM7_Electronigativity_ev 7.5425

PM7_Back_Donation_Energy_ev -0.819625

PM7_Electrophilicity_ev 8.676118079914595

OPENEYE_Name 3-(4,9-dimethyl-1,3-dioxo-pyrrolo[3,4-c]carbazol-6-yl)propylammonium

SMILES c1cc2c(cc1C)c3c4c(c(cc3n2CCC[NH3+])C)C(=O)NC4=O

Canonical_SMILES [NH3+]CCCn1c2ccc(cc2c2c1cc(C)c1c2c(=O)[nH]c1=O)C

InChI 1/C19H19N3O2/c1-10-4-5-13-12(8-10)16-14(22(13)7-3-6-20)9-11(2)15-17(16)19(24)21-18(15)23/h4-5,8-9H,3,6-7,20H2,1-2H3,(H,21,23,24)/p+1/fC19H20N3O2/h20-21H/q+1

InChI_3D 1S/C19H19N3O2/c1-10-4-5-13-12(8-10)16-14(22(13)7-3-6-20)9-11(2)15-17(16)19(24)21-18(15)23/h4-5,8-9H,3,6-7,20H2,1-2H3,(H,21,23,24)/p+1

AuxInfo 1/1/N:15,16,17,1,2,19,18,3,4,9,10,5,11,12,8,6,7,14,13,22,21,20,24,23/F:m/rA:44nCCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;s5;s6;d7;s1d3;d4s8;s2d5;s4d6;s7;s8;s9;s10;;s17;s17;s11s12s18;s13s14;s19;d13;d14;s1;s2;s3;s4;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s21;s22;s22;s22;/rC:;-.5,.866,0;1.5,.866,0;.6045,4.2654,0;1,1.7321,0;1.309,2.6831,0;2.2226,3.0898,0;2.3271,4.0844,0;1,0,0;1.5181,4.6722,0;0,1.7321,0;.5,3.2709,0;3.1361,2.6831,0;3.3052,4.2923,0;1.5,-.866,0;1.701,6.4126,0;-2.2111,3.3011,0;-1.2601,2.9921,0;-3.1622,3.6102,0;-.309,2.6831,0;3.8052,3.4263,0;-4.1132,3.9192,0;3.344,1.705,0;3.712,5.2058,0;-.25,-.433,0;-1,.866,0;2,.866,0;.2,4.5593,0;1.933,-.616,0;1.067,-1.116,0;1.75,-1.299,0;1.2037,6.4648,0;2.1983,6.3603,0;1.7533,6.9098,0;-2.3656,2.8256,0;-2.0566,3.7767,0;-1.1056,3.4677,0;-1.4146,2.5166,0;-3.0077,4.0857,0;-3.3167,3.1346,0;4.3025,3.374,0;-3.9587,4.3947,0;-4.2677,3.4436,0;-4.5888,4.0737,0;

Duplicates DB07444_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07444_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07444_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07444_p7.sdf

Formula	C₁₉H₂₀N₃O₂
MW	322.39
InChIKey	PKPNSCZPIWCHMW-ZLRDNGKZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	3
Unbranched_Chain	4
Chiral_Centers	0
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	2.39
logP	1.6828
PSA	82.5
MR	99.7998
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	133.84985
PM7_Total_Energy_ev	-3746.00572
PM7_Electronic_Energy_ev	-29430.85358
PM7_Dipole_Debye	29.63835
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.821
PM7_LUMO_Energy_ev	-4.264
PM7_COSMO_Area_square_ang	340.76
PM7_COSMO_Volue_cubic_ang	382.56
PM7_Electron_Affinity_ev	4.264
PM7_Ionization_Energy_ev	10.821
PM7_Energy_Gap_ev	6.557
PM7_Global_Hardness_ev	3.2785
PM7_Global_Softness_ev	0.30501753850846425
PM7_Chemical_Potential_ev	-7.5425
PM7_Electronigativity_ev	7.5425
PM7_Back_Donation_Energy_ev	-0.819625
PM7_Electrophilicity_ev	8.676118079914595
OPENEYE_Name	3-(4,9-dimethyl-1,3-dioxo-pyrrolo[3,4-c]carbazol-6-yl)propylammonium
SMILES	c1cc2c(cc1C)c3c4c(c(cc3n2CCC[NH3+])C)C(=O)NC4=O
Canonical_SMILES	[NH3+]CCCn1c2ccc(cc2c2c1cc(C)c1c2c(=O)[nH]c1=O)C
InChI	1/C19H19N3O2/c1-10-4-5-13-12(8-10)16-14(22(13)7-3-6-20)9-11(2)15-17(16)19(24)21-18(15)23/h4-5,8-9H,3,6-7,20H2,1-2H3,(H,21,23,24)/p+1/fC19H20N3O2/h20-21H/q+1
InChI_3D	1S/C19H19N3O2/c1-10-4-5-13-12(8-10)16-14(22(13)7-3-6-20)9-11(2)15-17(16)19(24)21-18(15)23/h4-5,8-9H,3,6-7,20H2,1-2H3,(H,21,23,24)/p+1
AuxInfo	1/1/N:15,16,17,1,2,19,18,3,4,9,10,5,11,12,8,6,7,14,13,22,21,20,24,23/F:m/rA:44nCCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;s5;s6;d7;s1d3;d4s8;s2d5;s4d6;s7;s8;s9;s10;;s17;s17;s11s12s18;s13s14;s19;d13;d14;s1;s2;s3;s4;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s21;s22;s22;s22;/rC:;-.5,.866,0;1.5,.866,0;.6045,4.2654,0;1,1.7321,0;1.309,2.6831,0;2.2226,3.0898,0;2.3271,4.0844,0;1,0,0;1.5181,4.6722,0;0,1.7321,0;.5,3.2709,0;3.1361,2.6831,0;3.3052,4.2923,0;1.5,-.866,0;1.701,6.4126,0;-2.2111,3.3011,0;-1.2601,2.9921,0;-3.1622,3.6102,0;-.309,2.6831,0;3.8052,3.4263,0;-4.1132,3.9192,0;3.344,1.705,0;3.712,5.2058,0;-.25,-.433,0;-1,.866,0;2,.866,0;.2,4.5593,0;1.933,-.616,0;1.067,-1.116,0;1.75,-1.299,0;1.2037,6.4648,0;2.1983,6.3603,0;1.7533,6.9098,0;-2.3656,2.8256,0;-2.0566,3.7767,0;-1.1056,3.4677,0;-1.4146,2.5166,0;-3.0077,4.0857,0;-3.3167,3.1346,0;4.3025,3.374,0;-3.9587,4.3947,0;-4.2677,3.4436,0;-4.5888,4.0737,0;
Duplicates	DB07444_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07444_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07444_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07444_p7.sdf