CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12066 (9797)

Formula C₁₈H₁₇N₃O₂

MW 307.35

InChIKey OZPFIJIOIVJZMN-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.5

logP 2.4264

PSA 67.15

MR 87.182

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 6.60913

PM7_Total_Energy_ev -3588.5045

PM7_Electronic_Energy_ev -26249.64153

PM7_Dipole_Debye 7.70709

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.921

PM7_LUMO_Energy_ev -1.054

PM7_COSMO_Area_square_ang 323.56

PM7_COSMO_Volue_cubic_ang 361.89

PM7_Electron_Affinity_ev 1.054

PM7_Ionization_Energy_ev 8.921

PM7_Energy_Gap_ev 7.867

PM7_Global_Hardness_ev 3.9335

PM7_Global_Softness_ev 0.25422651582560063

PM7_Chemical_Potential_ev -4.9875

PM7_Electronigativity_ev 4.9875

PM7_Back_Donation_Energy_ev -0.983375

PM7_Electrophilicity_ev 3.1619621520274563

OPENEYE_Name 6-[(7~{S})-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-7-yl]-~{N}-methyl-naphthalene-2-carboxamide

SMILES c1cc(cc2c1cc(cc2)C3(c4cncn4CC3)O)C(=O)NC

Canonical_SMILES CNC(=O)c1ccc2c(c1)ccc(c2)[C@@]1(O)CCn2c1cnc2

InChI 1/C18H17N3O2/c1-19-17(22)14-3-2-13-9-15(5-4-12(13)8-14)18(23)6-7-21-11-20-10-16(18)21/h2-5,8-11,23H,6-7H2,1H3,(H,19,22)/f/h19H

InChI_3D 1S/C18H17N3O2/c1-19-17(22)14-3-2-13-9-15(5-4-12(13)8-14)18(23)6-7-21-11-20-10-16(18)21/h2-5,8-11,23H,6-7H2,1H3,(H,19,22)/t18-/m0/s1

AuxInfo 1/1/N:18,1,3,2,4,15,16,5,6,7,8,9,10,11,12,13,14,17,21,19,20,22,23/F:m/rA:40cCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;s2s5;s1s6d9;s3d5;s4d6;d7;s11;;s15;s12s13s15;;s7d8;s8s13s16;s14s18;d14;s17;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s18;s18;s18;s21;s23;/rC:-.5211,4.9535,0;-2.705,3.4391,0;-.9347,5.8701,0;-2.2984,2.5202,0;-2.5212,5.1653,0;-.7046,3.23,0;-2.4879,.8237,0;-2.5043,-.7942,0;-2.1177,4.2485,0;-1.1174,4.1439,0;-1.9348,5.9759,0;-1.2981,2.4156,0;-1.54,.5051,0;-2.6477,7.5742,0;;-.5952,-.8105,0;-.5871,.8166,0;-4.0496,8.5913,0;-3.084,.0206,0;-1.5501,-.4949,0;-3.6423,7.678,0;-2.0605,8.3836,0;.9308,1.6875,0;-.0239,4.9009,0;-3.2022,3.4918,0;-.6417,6.2752,0;-2.5926,2.116,0;-3.0184,5.218,0;-.2073,3.1787,0;-2.6376,1.3008,0;-2.6636,-1.2681,0;.3732,.3327,0;.3699,-.3364,0;-.1635,-1.0627,0;-.8009,-1.2662,0;-4.5063,8.3876,0;-3.593,8.795,0;-4.2533,9.0479,0;-3.9359,7.2733,0;1.3632,1.4363,0;

Duplicates DB12066

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12066.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12066.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12066.sdf

Formula	C₁₈H₁₇N₃O₂
MW	307.35
InChIKey	OZPFIJIOIVJZMN-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.5
logP	2.4264
PSA	67.15
MR	87.182
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	6.60913
PM7_Total_Energy_ev	-3588.5045
PM7_Electronic_Energy_ev	-26249.64153
PM7_Dipole_Debye	7.70709
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.921
PM7_LUMO_Energy_ev	-1.054
PM7_COSMO_Area_square_ang	323.56
PM7_COSMO_Volue_cubic_ang	361.89
PM7_Electron_Affinity_ev	1.054
PM7_Ionization_Energy_ev	8.921
PM7_Energy_Gap_ev	7.867
PM7_Global_Hardness_ev	3.9335
PM7_Global_Softness_ev	0.25422651582560063
PM7_Chemical_Potential_ev	-4.9875
PM7_Electronigativity_ev	4.9875
PM7_Back_Donation_Energy_ev	-0.983375
PM7_Electrophilicity_ev	3.1619621520274563
OPENEYE_Name	6-[(7~{S})-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-7-yl]-~{N}-methyl-naphthalene-2-carboxamide
SMILES	c1cc(cc2c1cc(cc2)C3(c4cncn4CC3)O)C(=O)NC
Canonical_SMILES	CNC(=O)c1ccc2c(c1)ccc(c2)[C@@]1(O)CCn2c1cnc2
InChI	1/C18H17N3O2/c1-19-17(22)14-3-2-13-9-15(5-4-12(13)8-14)18(23)6-7-21-11-20-10-16(18)21/h2-5,8-11,23H,6-7H2,1H3,(H,19,22)/f/h19H
InChI_3D	1S/C18H17N3O2/c1-19-17(22)14-3-2-13-9-15(5-4-12(13)8-14)18(23)6-7-21-11-20-10-16(18)21/h2-5,8-11,23H,6-7H2,1H3,(H,19,22)/t18-/m0/s1
AuxInfo	1/1/N:18,1,3,2,4,15,16,5,6,7,8,9,10,11,12,13,14,17,21,19,20,22,23/F:m/rA:40cCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;s2s5;s1s6d9;s3d5;s4d6;d7;s11;;s15;s12s13s15;;s7d8;s8s13s16;s14s18;d14;s17;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s18;s18;s18;s21;s23;/rC:-.5211,4.9535,0;-2.705,3.4391,0;-.9347,5.8701,0;-2.2984,2.5202,0;-2.5212,5.1653,0;-.7046,3.23,0;-2.4879,.8237,0;-2.5043,-.7942,0;-2.1177,4.2485,0;-1.1174,4.1439,0;-1.9348,5.9759,0;-1.2981,2.4156,0;-1.54,.5051,0;-2.6477,7.5742,0;;-.5952,-.8105,0;-.5871,.8166,0;-4.0496,8.5913,0;-3.084,.0206,0;-1.5501,-.4949,0;-3.6423,7.678,0;-2.0605,8.3836,0;.9308,1.6875,0;-.0239,4.9009,0;-3.2022,3.4918,0;-.6417,6.2752,0;-2.5926,2.116,0;-3.0184,5.218,0;-.2073,3.1787,0;-2.6376,1.3008,0;-2.6636,-1.2681,0;.3732,.3327,0;.3699,-.3364,0;-.1635,-1.0627,0;-.8009,-1.2662,0;-4.5063,8.3876,0;-3.593,8.795,0;-4.2533,9.0479,0;-3.9359,7.2733,0;1.3632,1.4363,0;
Duplicates	DB12066
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12066.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12066.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12066.sdf