CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11738_p0 (9440)

Formula C₁₀H₁₆N₂O

MW 180.25

InChIKey CQXADFVORZEARL-XWKXFZRBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 13

Number_Rings 3

Number_Bonds 31

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.16

logP 0.9773

PSA 33.62

MR 54.7397

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 21.82849

PM7_Total_Energy_ev -2109.82187

PM7_Electronic_Energy_ev -12941.20914

PM7_Dipole_Debye 1.76025

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.793

PM7_LUMO_Energy_ev 1.209

PM7_COSMO_Area_square_ang 226.34

PM7_COSMO_Volue_cubic_ang 239.64

PM7_Electron_Affinity_ev -1.209

PM7_Ionization_Energy_ev 8.793

PM7_Energy_Gap_ev 10.002

PM7_Global_Hardness_ev 5.001

PM7_Global_Softness_ev 0.19996000799840033

PM7_Chemical_Potential_ev -3.792

PM7_Electronigativity_ev 3.792

PM7_Back_Donation_Energy_ev -1.25025

PM7_Electrophilicity_ev 1.4376388722255549

OPENEYE_Name ~{N}-(dicyclopropylmethyl)-4,5-dihydrooxazol-2-amine

SMILES C1(=NCCO1)NC(C2CC2)C3CC3

Canonical_SMILES C1CN=C(O1)NC(C1CC1)C1CC1

InChI 1/C10H16N2O/c1-2-7(1)9(8-3-4-8)12-10-11-5-6-13-10/h7-9H,1-6H2,(H,11,12)/f/h12H

InChI_3D 1S/C10H16N2O/c1-2-7(1)9(8-3-4-8)12-10-11-5-6-13-10/h7-9H,1-6H2,(H,11,12)

AuxInfo 1/1/N:2,3,4,5,6,7,8,9,10,1,11,12,13/E:(1,2,3,4)(7,8)/F:m/E:m/rA:29nCCCCCCCCCCNNOHHHHHHHHHHHHHHHH/rB:;s2;;s4;;s6;s2s3;s4s5;s8s9;d1s6;s1s10;s1s7;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s12;/rC:1.3131,.9519,0;5.2759,3.0304,0;5.8908,2.2418,0;1.5117,3.8357,0;.6279,3.3677,0;;-.3065,.9519,0;4.8986,2.1022,0;1.4761,2.8345,0;3.1874,2.4683,0;1.0014,0,0;2.9782,1.4905,0;.5007,1.5426,0;5.6109,3.4015,0;4.8523,3.2961,0;6.0452,1.7662,0;6.3324,2.4762,0;1.3578,4.3114,0;2.0069,3.9048,0;.2925,2.997,0;.3209,3.7624,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;4.8809,1.6025,0;1.2878,2.3713,0;3.292,2.9573,0;3.3493,1.1554,0;

Duplicates DB11738_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11738_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11738_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11738_p0.sdf

Formula	C₁₀H₁₆N₂O
MW	180.25
InChIKey	CQXADFVORZEARL-XWKXFZRBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	13
Number_Rings	3
Number_Bonds	31
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.16
logP	0.9773
PSA	33.62
MR	54.7397
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	21.82849
PM7_Total_Energy_ev	-2109.82187
PM7_Electronic_Energy_ev	-12941.20914
PM7_Dipole_Debye	1.76025
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.793
PM7_LUMO_Energy_ev	1.209
PM7_COSMO_Area_square_ang	226.34
PM7_COSMO_Volue_cubic_ang	239.64
PM7_Electron_Affinity_ev	-1.209
PM7_Ionization_Energy_ev	8.793
PM7_Energy_Gap_ev	10.002
PM7_Global_Hardness_ev	5.001
PM7_Global_Softness_ev	0.19996000799840033
PM7_Chemical_Potential_ev	-3.792
PM7_Electronigativity_ev	3.792
PM7_Back_Donation_Energy_ev	-1.25025
PM7_Electrophilicity_ev	1.4376388722255549
OPENEYE_Name	~{N}-(dicyclopropylmethyl)-4,5-dihydrooxazol-2-amine
SMILES	C1(=NCCO1)NC(C2CC2)C3CC3
Canonical_SMILES	C1CN=C(O1)NC(C1CC1)C1CC1
InChI	1/C10H16N2O/c1-2-7(1)9(8-3-4-8)12-10-11-5-6-13-10/h7-9H,1-6H2,(H,11,12)/f/h12H
InChI_3D	1S/C10H16N2O/c1-2-7(1)9(8-3-4-8)12-10-11-5-6-13-10/h7-9H,1-6H2,(H,11,12)
AuxInfo	1/1/N:2,3,4,5,6,7,8,9,10,1,11,12,13/E:(1,2,3,4)(7,8)/F:m/E:m/rA:29nCCCCCCCCCCNNOHHHHHHHHHHHHHHHH/rB:;s2;;s4;;s6;s2s3;s4s5;s8s9;d1s6;s1s10;s1s7;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s12;/rC:1.3131,.9519,0;5.2759,3.0304,0;5.8908,2.2418,0;1.5117,3.8357,0;.6279,3.3677,0;;-.3065,.9519,0;4.8986,2.1022,0;1.4761,2.8345,0;3.1874,2.4683,0;1.0014,0,0;2.9782,1.4905,0;.5007,1.5426,0;5.6109,3.4015,0;4.8523,3.2961,0;6.0452,1.7662,0;6.3324,2.4762,0;1.3578,4.3114,0;2.0069,3.9048,0;.2925,2.997,0;.3209,3.7624,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;4.8809,1.6025,0;1.2878,2.3713,0;3.292,2.9573,0;3.3493,1.1554,0;
Duplicates	DB11738_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11738_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11738_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11738_p0.sdf