CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04186 (4491)

Formula C₁₇H₁₆N₄O₂

MW 308.34

InChIKey KLVYMYQTRZCMLE-NPVYFSBINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.87

logP 3.1002

PSA 74.33

MR 90.3159

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 2.31109

PM7_Total_Energy_ev -3638.88147

PM7_Electronic_Energy_ev -26463.61329

PM7_Dipole_Debye 7.8661

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.078

PM7_LUMO_Energy_ev -0.564

PM7_COSMO_Area_square_ang 321.94

PM7_COSMO_Volue_cubic_ang 353.48

PM7_Electron_Affinity_ev 0.564

PM7_Ionization_Energy_ev 9.078

PM7_Energy_Gap_ev 8.514

PM7_Global_Hardness_ev 4.257

PM7_Global_Softness_ev 0.2349072116513977

PM7_Chemical_Potential_ev -4.821

PM7_Electronigativity_ev 4.821

PM7_Back_Donation_Energy_ev -1.06425

PM7_Electrophilicity_ev 2.7298615221987315

OPENEYE_Name 1-[(9~{b}~{R})-5-oxo-1,2,3,9~{b}-tetrahydropyrrolo[2,1-a]isoindol-9-yl]-3-(2-pyridyl)urea

SMILES c1ccnc(c1)NC(=O)Nc2cccc3c2C4CCCN4C3=O

Canonical_SMILES O=C(Nc1cccc2c1[C@H]1CCCN1C2=O)Nc1ccccn1

InChI 1/C17H16N4O2/c22-16-11-5-3-6-12(15(11)13-7-4-10-21(13)16)19-17(23)20-14-8-1-2-9-18-14/h1-3,5-6,8-9,13H,4,7,10H2,(H2,18,19,20,23)/f/h19-20H

InChI_3D 1S/C17H16N4O2/c22-16-11-5-3-6-12(15(11)13-7-4-10-21(13)16)19-17(23)20-14-8-1-2-9-18-14/h1-3,5-6,8-9,13H,4,7,10H2,(H2,18,19,20,23)/t13-/m1/s1

AuxInfo 1/1/N:1,3,2,14,4,5,15,6,7,16,8,10,17,11,9,12,13,18,20,21,19,22,23/F:m/rA:39cCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHH/rB:;d1;d2;s2;s1;s3;s4;d8;d5s9;d6;s8;;;s14;s14;s9s15;d7s11;s12s16s17;s10s13;s11s13;d12;d13;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s20;s21;/rC:-1.705,6.0214,0;;-2.5758,5.5297,0;.8635,-.5043,0;.0051,1.0055,0;-.8408,5.5182,0;-2.5824,4.5245,0;1.7415,-.0079,0;1.7426,.9967,0;.8736,1.5067,0;-.8475,4.513,0;2.6967,-.3194,0;.0131,3.0099,0;4.2379,1.8138,0;3.2838,2.1191,0;4.2422,.8118,0;2.6984,1.3061,0;-1.7183,4.0111,0;3.2908,.4981,0;.8773,2.5067,0;.0167,4.0099,0;3.0051,-1.2706,0;-.8548,2.513,0;-1.7017,6.5214,0;-.4343,-.2478,0;-3.0068,5.7831,0;.86,-1.0043,0;-.4273,1.2566,0;-.4065,5.766,0;-3.0178,4.2786,0;4.3397,2.3033,0;4.7354,1.7637,0;2.8497,2.3672,0;3.4852,2.5768,0;4.7392,.8662,0;4.3483,.3232,0;2.4039,1.7101,0;1.3112,2.7551,0;.4507,4.2583,0;

Duplicates DB04186

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04186.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04186.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04186.sdf

Formula	C₁₇H₁₆N₄O₂
MW	308.34
InChIKey	KLVYMYQTRZCMLE-NPVYFSBINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.87
logP	3.1002
PSA	74.33
MR	90.3159
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	2.31109
PM7_Total_Energy_ev	-3638.88147
PM7_Electronic_Energy_ev	-26463.61329
PM7_Dipole_Debye	7.8661
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.078
PM7_LUMO_Energy_ev	-0.564
PM7_COSMO_Area_square_ang	321.94
PM7_COSMO_Volue_cubic_ang	353.48
PM7_Electron_Affinity_ev	0.564
PM7_Ionization_Energy_ev	9.078
PM7_Energy_Gap_ev	8.514
PM7_Global_Hardness_ev	4.257
PM7_Global_Softness_ev	0.2349072116513977
PM7_Chemical_Potential_ev	-4.821
PM7_Electronigativity_ev	4.821
PM7_Back_Donation_Energy_ev	-1.06425
PM7_Electrophilicity_ev	2.7298615221987315
OPENEYE_Name	1-[(9~{b}~{R})-5-oxo-1,2,3,9~{b}-tetrahydropyrrolo[2,1-a]isoindol-9-yl]-3-(2-pyridyl)urea
SMILES	c1ccnc(c1)NC(=O)Nc2cccc3c2C4CCCN4C3=O
Canonical_SMILES	O=C(Nc1cccc2c1[C@H]1CCCN1C2=O)Nc1ccccn1
InChI	1/C17H16N4O2/c22-16-11-5-3-6-12(15(11)13-7-4-10-21(13)16)19-17(23)20-14-8-1-2-9-18-14/h1-3,5-6,8-9,13H,4,7,10H2,(H2,18,19,20,23)/f/h19-20H
InChI_3D	1S/C17H16N4O2/c22-16-11-5-3-6-12(15(11)13-7-4-10-21(13)16)19-17(23)20-14-8-1-2-9-18-14/h1-3,5-6,8-9,13H,4,7,10H2,(H2,18,19,20,23)/t13-/m1/s1
AuxInfo	1/1/N:1,3,2,14,4,5,15,6,7,16,8,10,17,11,9,12,13,18,20,21,19,22,23/F:m/rA:39cCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHH/rB:;d1;d2;s2;s1;s3;s4;d8;d5s9;d6;s8;;;s14;s14;s9s15;d7s11;s12s16s17;s10s13;s11s13;d12;d13;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s20;s21;/rC:-1.705,6.0214,0;;-2.5758,5.5297,0;.8635,-.5043,0;.0051,1.0055,0;-.8408,5.5182,0;-2.5824,4.5245,0;1.7415,-.0079,0;1.7426,.9967,0;.8736,1.5067,0;-.8475,4.513,0;2.6967,-.3194,0;.0131,3.0099,0;4.2379,1.8138,0;3.2838,2.1191,0;4.2422,.8118,0;2.6984,1.3061,0;-1.7183,4.0111,0;3.2908,.4981,0;.8773,2.5067,0;.0167,4.0099,0;3.0051,-1.2706,0;-.8548,2.513,0;-1.7017,6.5214,0;-.4343,-.2478,0;-3.0068,5.7831,0;.86,-1.0043,0;-.4273,1.2566,0;-.4065,5.766,0;-3.0178,4.2786,0;4.3397,2.3033,0;4.7354,1.7637,0;2.8497,2.3672,0;3.4852,2.5768,0;4.7392,.8662,0;4.3483,.3232,0;2.4039,1.7101,0;1.3112,2.7551,0;.4507,4.2583,0;
Duplicates	DB04186
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04186.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04186.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04186.sdf