CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180907_s0_p0 (96688)

Formula C₄H₁₂N₂O

MW 104.15

InChIKey HXMVNCMPQGPRLN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 18

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -1.35

logP 0.0554

PSA 72.27

MR 27.9186

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -46.44824

PM7_Total_Energy_ev -1320.98045

PM7_Electronic_Energy_ev -5882.88496

PM7_Dipole_Debye 3.61554

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.409

PM7_LUMO_Energy_ev 2.496

PM7_COSMO_Area_square_ang 154.03

PM7_COSMO_Volue_cubic_ang 144.2

PM7_Electron_Affinity_ev -2.496

PM7_Ionization_Energy_ev 9.409

PM7_Energy_Gap_ev 11.905

PM7_Global_Hardness_ev 5.9525

PM7_Global_Softness_ev 0.16799664006719867

PM7_Chemical_Potential_ev -3.4565

PM7_Electronigativity_ev 3.4565

PM7_Back_Donation_Energy_ev -1.488125

PM7_Electrophilicity_ev 1.0035608777824443

OPENEYE_Name (2~{S})-1,4-diaminobutan-2-ol

SMILES C(CN)C(CN)O

Canonical_SMILES NCC[C@@H](CN)O

InChI 1/C4H12N2O/c5-2-1-4(7)3-6/h4,7H,1-3,5-6H2

InChI_3D 1S/C4H12N2O/c5-2-1-4(7)3-6/h4,7H,1-3,5-6H2/t4-/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7/rA:19cCCCCNNOHHHHHHHHHHHH/rB:s1;;s1s3;s2;s3;s4;s1;s1;s2;s2;s3;s3;s4;s5;s5;s6;s6;s7;/rC:;1,0,0;-2,0,0;-1,0,0;2,0,0;-3,0,0;-1,-1,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;-2,-.5,0;-2,.5,0;-1,.5,0;2.25,.433,0;2.25,-.433,0;-3.25,-.433,0;-3.25,.433,0;-.567,-1.25,0;

Duplicates ChEBI180907_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180907_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180907_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180907_s0_p0.sdf

Formula	C₄H₁₂N₂O
MW	104.15
InChIKey	HXMVNCMPQGPRLN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	18
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-1.35
logP	0.0554
PSA	72.27
MR	27.9186
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-46.44824
PM7_Total_Energy_ev	-1320.98045
PM7_Electronic_Energy_ev	-5882.88496
PM7_Dipole_Debye	3.61554
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.409
PM7_LUMO_Energy_ev	2.496
PM7_COSMO_Area_square_ang	154.03
PM7_COSMO_Volue_cubic_ang	144.2
PM7_Electron_Affinity_ev	-2.496
PM7_Ionization_Energy_ev	9.409
PM7_Energy_Gap_ev	11.905
PM7_Global_Hardness_ev	5.9525
PM7_Global_Softness_ev	0.16799664006719867
PM7_Chemical_Potential_ev	-3.4565
PM7_Electronigativity_ev	3.4565
PM7_Back_Donation_Energy_ev	-1.488125
PM7_Electrophilicity_ev	1.0035608777824443
OPENEYE_Name	(2~{S})-1,4-diaminobutan-2-ol
SMILES	C(CN)C(CN)O
Canonical_SMILES	NCC[C@@H](CN)O
InChI	1/C4H12N2O/c5-2-1-4(7)3-6/h4,7H,1-3,5-6H2
InChI_3D	1S/C4H12N2O/c5-2-1-4(7)3-6/h4,7H,1-3,5-6H2/t4-/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7/rA:19cCCCCNNOHHHHHHHHHHHH/rB:s1;;s1s3;s2;s3;s4;s1;s1;s2;s2;s3;s3;s4;s5;s5;s6;s6;s7;/rC:;1,0,0;-2,0,0;-1,0,0;2,0,0;-3,0,0;-1,-1,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;-2,-.5,0;-2,.5,0;-1,.5,0;2.25,.433,0;2.25,-.433,0;-3.25,-.433,0;-3.25,.433,0;-.567,-1.25,0;
Duplicates	ChEBI180907_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180907_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180907_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180907_s0_p0.sdf