CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13812_m1_p0 (11606)

Formula C₄H₁₁NO

MW 89.14

InChIKey CBTVGIZVANVGBH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 16

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP -0.52

logP 0.4163

PSA 46.25

MR 25.2492

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.13318

PM7_Total_Energy_ev -1121.59672

PM7_Electronic_Energy_ev -4832.04643

PM7_Dipole_Debye 1.37252

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.714

PM7_LUMO_Energy_ev 2.666

PM7_COSMO_Area_square_ang 135.23

PM7_COSMO_Volue_cubic_ang 130.76

PM7_Electron_Affinity_ev -2.666

PM7_Ionization_Energy_ev 9.714

PM7_Energy_Gap_ev 12.38

PM7_Global_Hardness_ev 6.19

PM7_Global_Softness_ev 0.16155088852988692

PM7_Chemical_Potential_ev -3.524

PM7_Electronigativity_ev 3.524

PM7_Back_Donation_Energy_ev -1.5475

PM7_Electrophilicity_ev 1.0031159935379645

OPENEYE_Name 2-amino-2-methyl-propan-1-ol

SMILES CC(C)(CO)N

Canonical_SMILES OCC(N)(C)C

InChI 1/C4H11NO/c1-4(2,5)3-6/h6H,3,5H2,1-2H3

InChI_3D 1S/C4H11NO/c1-4(2,5)3-6/h6H,3,5H2,1-2H3

AuxInfo 1/0/N:1,2,3,4,5,6/E:(1,2)/rA:17nCCCCNOHHHHHHHHHHH/rB:;;s1s2s3;s4;s3;s1;s1;s1;s2;s2;s2;s3;s3;s5;s5;s6;/rC:;1,1,0;0,2,0;0,1,0;-1,1,0;0,3,0;.5,0,0;0,-.5,0;-.5,0,0;1,.5,0;1,1.5,0;1.5,1,0;-.5,2,0;.5,2,0;-1.25,1.433,0;-1.25,.567,0;-.433,3.25,0;

Duplicates DB13812_m1_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13812_m1_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13812_m1_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13812_m1_p0.sdf

Formula	C₄H₁₁NO
MW	89.14
InChIKey	CBTVGIZVANVGBH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	16
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	-0.52
logP	0.4163
PSA	46.25
MR	25.2492
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.13318
PM7_Total_Energy_ev	-1121.59672
PM7_Electronic_Energy_ev	-4832.04643
PM7_Dipole_Debye	1.37252
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.714
PM7_LUMO_Energy_ev	2.666
PM7_COSMO_Area_square_ang	135.23
PM7_COSMO_Volue_cubic_ang	130.76
PM7_Electron_Affinity_ev	-2.666
PM7_Ionization_Energy_ev	9.714
PM7_Energy_Gap_ev	12.38
PM7_Global_Hardness_ev	6.19
PM7_Global_Softness_ev	0.16155088852988692
PM7_Chemical_Potential_ev	-3.524
PM7_Electronigativity_ev	3.524
PM7_Back_Donation_Energy_ev	-1.5475
PM7_Electrophilicity_ev	1.0031159935379645
OPENEYE_Name	2-amino-2-methyl-propan-1-ol
SMILES	CC(C)(CO)N
Canonical_SMILES	OCC(N)(C)C
InChI	1/C4H11NO/c1-4(2,5)3-6/h6H,3,5H2,1-2H3
InChI_3D	1S/C4H11NO/c1-4(2,5)3-6/h6H,3,5H2,1-2H3
AuxInfo	1/0/N:1,2,3,4,5,6/E:(1,2)/rA:17nCCCCNOHHHHHHHHHHH/rB:;;s1s2s3;s4;s3;s1;s1;s1;s2;s2;s2;s3;s3;s5;s5;s6;/rC:;1,1,0;0,2,0;0,1,0;-1,1,0;0,3,0;.5,0,0;0,-.5,0;-.5,0,0;1,.5,0;1,1.5,0;1.5,1,0;-.5,2,0;.5,2,0;-1.25,1.433,0;-1.25,.567,0;-.433,3.25,0;
Duplicates	DB13812_m1_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13812_m1_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13812_m1_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13812_m1_p0.sdf