CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07444_p0 (6889)

Formula C₁₉H₁₉N₃O₂

MW 321.38

InChIKey PKPNSCZPIWCHMW-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 3

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.39

logP 3.0999

PSA 80.88

MR 98.5421

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -22.54745

PM7_Total_Energy_ev -3739.46414

PM7_Electronic_Energy_ev -29090.35017

PM7_Dipole_Debye 3.07312

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.542

PM7_LUMO_Energy_ev -1.431

PM7_COSMO_Area_square_ang 338.17

PM7_COSMO_Volue_cubic_ang 380.82

PM7_Electron_Affinity_ev 1.431

PM7_Ionization_Energy_ev 8.542

PM7_Energy_Gap_ev 7.111

PM7_Global_Hardness_ev 3.5555

PM7_Global_Softness_ev 0.28125439459991564

PM7_Chemical_Potential_ev -4.9865

PM7_Electronigativity_ev 4.9865

PM7_Back_Donation_Energy_ev -0.888875

PM7_Electrophilicity_ev 3.4967208901701587

OPENEYE_Name 6-(3-aminopropyl)-4,9-dimethyl-pyrrolo[3,4-c]carbazole-1,3-dione

SMILES c1cc2c(cc1C)c3c4c(c(cc3n2CCCN)C)C(=O)NC4=O

Canonical_SMILES NCCCn1c2ccc(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)/f/h21H

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)

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:43nCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHH/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;/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;-3.3167,3.1346,0;-3.0077,4.0857,0;4.3025,3.374,0;-4.4848,3.5846,0;-4.2172,4.4082,0;

Duplicates DB07444_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07444_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07444_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07444_p0.sdf

Formula	C₁₉H₁₉N₃O₂
MW	321.38
InChIKey	PKPNSCZPIWCHMW-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	3
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.39
logP	3.0999
PSA	80.88
MR	98.5421
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-22.54745
PM7_Total_Energy_ev	-3739.46414
PM7_Electronic_Energy_ev	-29090.35017
PM7_Dipole_Debye	3.07312
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.542
PM7_LUMO_Energy_ev	-1.431
PM7_COSMO_Area_square_ang	338.17
PM7_COSMO_Volue_cubic_ang	380.82
PM7_Electron_Affinity_ev	1.431
PM7_Ionization_Energy_ev	8.542
PM7_Energy_Gap_ev	7.111
PM7_Global_Hardness_ev	3.5555
PM7_Global_Softness_ev	0.28125439459991564
PM7_Chemical_Potential_ev	-4.9865
PM7_Electronigativity_ev	4.9865
PM7_Back_Donation_Energy_ev	-0.888875
PM7_Electrophilicity_ev	3.4967208901701587
OPENEYE_Name	6-(3-aminopropyl)-4,9-dimethyl-pyrrolo[3,4-c]carbazole-1,3-dione
SMILES	c1cc2c(cc1C)c3c4c(c(cc3n2CCCN)C)C(=O)NC4=O
Canonical_SMILES	NCCCn1c2ccc(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)/f/h21H
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)
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:43nCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHH/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;/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;-3.3167,3.1346,0;-3.0077,4.0857,0;4.3025,3.374,0;-4.4848,3.5846,0;-4.2172,4.4082,0;
Duplicates	DB07444_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07444_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07444_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07444_p0.sdf