CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111759_s0_p0_t0 (12837)

Formula C₁₀H₂₂N₄

MW 198.31

InChIKey VACJHYSOFQSYAC-AHPDCHJINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 35

Rotat_Bonds 8

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 0

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.32

logP 2.3873

PSA 73.93

MR 61.6115

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 21.16435

PM7_Total_Energy_ev -2269.47095

PM7_Electronic_Energy_ev -14089.87945

PM7_Dipole_Debye 5.81406

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.67

PM7_LUMO_Energy_ev 0.77

PM7_COSMO_Area_square_ang 279.16

PM7_COSMO_Volue_cubic_ang 281.91

PM7_Electron_Affinity_ev -0.77

PM7_Ionization_Energy_ev 8.67

PM7_Energy_Gap_ev 9.44

PM7_Global_Hardness_ev 4.72

PM7_Global_Softness_ev 0.211864406779661

PM7_Chemical_Potential_ev -3.95

PM7_Electronigativity_ev 3.95

PM7_Back_Donation_Energy_ev -1.18

PM7_Electrophilicity_ev 1.6528072033898304

OPENEYE_Name 1-(4-aminobutyl)-3-(3-methylbut-2-enyl)guanidine

SMILES C(=C(C)C)CNC(=N)NCCCCN

Canonical_SMILES NCCCCNC(=N)NCC=C(C)C

InChI 1/C10H22N4/c1-9(2)5-8-14-10(12)13-7-4-3-6-11/h5H,3-4,6-8,11H2,1-2H3,(H3,12,13,14)/f/h12-14H

InChI_3D 1S/C10H22N4/c1-9(2)5-8-14-10(12)13-7-4-3-6-11/h5H,3-4,6-8,11H2,1-2H3,(H3,12,13,14)

AuxInfo 1/1/N:4,5,7,8,1,9,10,6,2,3,12,11,14,13/E:(1,2)/F:m/E:m/rA:36nCCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s2;s2;s1;;s7;s7;s8;w3;s9;s3s6;s3s10;s1;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s14;/rC:;-.5,-.866,0;-2,1.7321,0;0,-1.7321,0;-1.5,-.866,0;-.5,.866,0;-5.5,2.5981,0;-4.5,2.5981,0;-6.5,2.5981,0;-3.5,2.5981,0;-2.5,.866,0;-7.5,2.5981,0;-1,1.7321,0;-2.5,2.5981,0;.5,0,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-.067,1.116,0;-.933,.616,0;-5.5,3.0981,0;-5.5,2.0981,0;-4.5,2.0981,0;-4.5,3.0981,0;-6.5,3.0981,0;-6.5,2.0981,0;-3.5,2.0981,0;-3.5,3.0981,0;-3,.866,0;-7.75,3.0311,0;-7.75,2.1651,0;-.75,2.1651,0;-2.25,3.0311,0;

Duplicates CHEMBL111759_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111759_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111759_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111759_s0_p0_t0.sdf

Formula	C₁₀H₂₂N₄
MW	198.31
InChIKey	VACJHYSOFQSYAC-AHPDCHJINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	35
Rotat_Bonds	8
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	0
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.32
logP	2.3873
PSA	73.93
MR	61.6115
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	21.16435
PM7_Total_Energy_ev	-2269.47095
PM7_Electronic_Energy_ev	-14089.87945
PM7_Dipole_Debye	5.81406
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.67
PM7_LUMO_Energy_ev	0.77
PM7_COSMO_Area_square_ang	279.16
PM7_COSMO_Volue_cubic_ang	281.91
PM7_Electron_Affinity_ev	-0.77
PM7_Ionization_Energy_ev	8.67
PM7_Energy_Gap_ev	9.44
PM7_Global_Hardness_ev	4.72
PM7_Global_Softness_ev	0.211864406779661
PM7_Chemical_Potential_ev	-3.95
PM7_Electronigativity_ev	3.95
PM7_Back_Donation_Energy_ev	-1.18
PM7_Electrophilicity_ev	1.6528072033898304
OPENEYE_Name	1-(4-aminobutyl)-3-(3-methylbut-2-enyl)guanidine
SMILES	C(=C(C)C)CNC(=N)NCCCCN
Canonical_SMILES	NCCCCNC(=N)NCC=C(C)C
InChI	1/C10H22N4/c1-9(2)5-8-14-10(12)13-7-4-3-6-11/h5H,3-4,6-8,11H2,1-2H3,(H3,12,13,14)/f/h12-14H
InChI_3D	1S/C10H22N4/c1-9(2)5-8-14-10(12)13-7-4-3-6-11/h5H,3-4,6-8,11H2,1-2H3,(H3,12,13,14)
AuxInfo	1/1/N:4,5,7,8,1,9,10,6,2,3,12,11,14,13/E:(1,2)/F:m/E:m/rA:36nCCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s2;s2;s1;;s7;s7;s8;w3;s9;s3s6;s3s10;s1;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s14;/rC:;-.5,-.866,0;-2,1.7321,0;0,-1.7321,0;-1.5,-.866,0;-.5,.866,0;-5.5,2.5981,0;-4.5,2.5981,0;-6.5,2.5981,0;-3.5,2.5981,0;-2.5,.866,0;-7.5,2.5981,0;-1,1.7321,0;-2.5,2.5981,0;.5,0,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-.067,1.116,0;-.933,.616,0;-5.5,3.0981,0;-5.5,2.0981,0;-4.5,2.0981,0;-4.5,3.0981,0;-6.5,3.0981,0;-6.5,2.0981,0;-3.5,2.0981,0;-3.5,3.0981,0;-3,.866,0;-7.75,3.0311,0;-7.75,2.1651,0;-.75,2.1651,0;-2.25,3.0311,0;
Duplicates	CHEMBL111759_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111759_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111759_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111759_s0_p0_t0.sdf