CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109827_s0_p7_t0 (10586)

Formula C₁₅H₁₈N₃O₂

MW 272.33

InChIKey ODBGXYDWRVHPBK-BGINMWEINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 37

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.26

logP 1.7103

PSA 63.05

MR 85.9897

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 227.56848

PM7_Total_Energy_ev -3196.3359

PM7_Electronic_Energy_ev -22299.41451

PM7_Dipole_Debye 12.03083

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.935

PM7_LUMO_Energy_ev -8.57

PM7_COSMO_Area_square_ang 289.55

PM7_COSMO_Volue_cubic_ang 319.31

PM7_Electron_Affinity_ev 8.57

PM7_Ionization_Energy_ev 11.935

PM7_Energy_Gap_ev 3.365

PM7_Global_Hardness_ev 1.6825

PM7_Global_Softness_ev 0.5943536404160475

PM7_Chemical_Potential_ev -10.2525

PM7_Electronigativity_ev 10.2525

PM7_Back_Donation_Energy_ev -0.420625

PM7_Electrophilicity_ev 31.237371842496284

OPENEYE_Name methyl ~{N}-[(1~{S})-1-imidazol-4-ylium-4-yltetralin-5-yl]carbamate

SMILES c1cc2c(c(c1)NC(=O)OC)CCCC2[C+]3C=NC=N3

Canonical_SMILES COC(=O)Nc1cccc2c1CCC[C@@H]2[C@@H]1N=CN=C1

InChI 1/C15H15N3O2/c1-20-15(19)18-13-7-3-4-10-11(13)5-2-6-12(10)14-8-16-9-17-14/h3-4,7-9,12H,2,5-6H2,1H3/p+1/fC15H16N3O2/h18H/q+1

InChI_3D 1S/C15H17N3O2/c1-20-15(19)18-13-7-3-4-10-11(13)5-2-6-12(10)14-8-16-9-17-14/h3-4,7-9,12,14H,2,5-6H2,1H3,(H,18,19)/t12-,14+/m0/s1

AuxInfo 1/5/N:15,12,1,2,11,13,3,7,8,4,5,14,6,9,10,17,16,18,19,20/F:m/CRV:14+1,19-1/rA:36cCCCCCCCCC+CCCCCCNNNOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;;s7;;s5;s11;s12;s4s9s13;;d8s9;d7s8;s6s10;d10;s10s15;s1;s2;s3;s7;s8;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s18;/rC:-3.7303,.3071,0;-2.7253,.3383,0;-4.2649,1.159,0;-2.26,1.2297,0;-2.7935,2.0823,0;-3.7943,2.0419,0;;1.3131,.9519,0;-.3065,.9519,0;-5.3255,2.8517,0;-2.3246,2.9656,0;-1.3204,3.0041,0;-.787,2.1515,0;-1.2577,1.2606,0;-6.7923,1.9305,0;.5007,1.5426,0;1.0014,0,0;-4.3262,2.8888,0;-5.8573,3.6985,0;-5.793,1.9677,0;-3.9655,-.1342,0;-2.4595,-.0852,0;-4.7646,1.1413,0;-.2944,-.4041,0;1.7888,1.1058,0;-2.2562,3.4609,0;-2.8003,3.1193,0;-.8571,3.1921,0;-1.4256,3.4929,0;-.3924,1.8445,0;-.4158,2.4866,0;-1.3282,.7655,0;-6.7737,1.4309,0;-6.8108,2.4302,0;-7.2919,1.912,0;-4.0924,3.3308,0;

Duplicates CHEMBL109827_s0_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109827_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109827_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109827_s0_p7_t0.sdf

Formula	C₁₅H₁₈N₃O₂
MW	272.33
InChIKey	ODBGXYDWRVHPBK-BGINMWEINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	37
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.26
logP	1.7103
PSA	63.05
MR	85.9897
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	227.56848
PM7_Total_Energy_ev	-3196.3359
PM7_Electronic_Energy_ev	-22299.41451
PM7_Dipole_Debye	12.03083
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.935
PM7_LUMO_Energy_ev	-8.57
PM7_COSMO_Area_square_ang	289.55
PM7_COSMO_Volue_cubic_ang	319.31
PM7_Electron_Affinity_ev	8.57
PM7_Ionization_Energy_ev	11.935
PM7_Energy_Gap_ev	3.365
PM7_Global_Hardness_ev	1.6825
PM7_Global_Softness_ev	0.5943536404160475
PM7_Chemical_Potential_ev	-10.2525
PM7_Electronigativity_ev	10.2525
PM7_Back_Donation_Energy_ev	-0.420625
PM7_Electrophilicity_ev	31.237371842496284
OPENEYE_Name	methyl ~{N}-[(1~{S})-1-imidazol-4-ylium-4-yltetralin-5-yl]carbamate
SMILES	c1cc2c(c(c1)NC(=O)OC)CCCC2[C+]3C=NC=N3
Canonical_SMILES	COC(=O)Nc1cccc2c1CCC[C@@H]2[C@@H]1N=CN=C1
InChI	1/C15H15N3O2/c1-20-15(19)18-13-7-3-4-10-11(13)5-2-6-12(10)14-8-16-9-17-14/h3-4,7-9,12H,2,5-6H2,1H3/p+1/fC15H16N3O2/h18H/q+1
InChI_3D	1S/C15H17N3O2/c1-20-15(19)18-13-7-3-4-10-11(13)5-2-6-12(10)14-8-16-9-17-14/h3-4,7-9,12,14H,2,5-6H2,1H3,(H,18,19)/t12-,14+/m0/s1
AuxInfo	1/5/N:15,12,1,2,11,13,3,7,8,4,5,14,6,9,10,17,16,18,19,20/F:m/CRV:14+1,19-1/rA:36cCCCCCCCCC+CCCCCCNNNOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;;s7;;s5;s11;s12;s4s9s13;;d8s9;d7s8;s6s10;d10;s10s15;s1;s2;s3;s7;s8;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s18;/rC:-3.7303,.3071,0;-2.7253,.3383,0;-4.2649,1.159,0;-2.26,1.2297,0;-2.7935,2.0823,0;-3.7943,2.0419,0;;1.3131,.9519,0;-.3065,.9519,0;-5.3255,2.8517,0;-2.3246,2.9656,0;-1.3204,3.0041,0;-.787,2.1515,0;-1.2577,1.2606,0;-6.7923,1.9305,0;.5007,1.5426,0;1.0014,0,0;-4.3262,2.8888,0;-5.8573,3.6985,0;-5.793,1.9677,0;-3.9655,-.1342,0;-2.4595,-.0852,0;-4.7646,1.1413,0;-.2944,-.4041,0;1.7888,1.1058,0;-2.2562,3.4609,0;-2.8003,3.1193,0;-.8571,3.1921,0;-1.4256,3.4929,0;-.3924,1.8445,0;-.4158,2.4866,0;-1.3282,.7655,0;-6.7737,1.4309,0;-6.8108,2.4302,0;-7.2919,1.912,0;-4.0924,3.3308,0;
Duplicates	CHEMBL109827_s0_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109827_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109827_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109827_s0_p7_t0.sdf