CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00914_s0_p0_t0 (1059)

Formula C₁₀H₁₅N₅

MW 205.26

InChIKey ICFJFFQQTFMIBG-RWBDPUOCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 0

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.05

logP 1.9181

PSA 97.78

MR 61.3212

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 77.94319

PM7_Total_Energy_ev -2360.19735

PM7_Electronic_Energy_ev -14104.46775

PM7_Dipole_Debye 8.26875

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.156

PM7_LUMO_Energy_ev -0.136

PM7_COSMO_Area_square_ang 254.9

PM7_COSMO_Volue_cubic_ang 260.12

PM7_Electron_Affinity_ev 0.136

PM7_Ionization_Energy_ev 9.156

PM7_Energy_Gap_ev 9.02

PM7_Global_Hardness_ev 4.51

PM7_Global_Softness_ev 0.22172949002217296

PM7_Chemical_Potential_ev -4.646

PM7_Electronigativity_ev 4.646

PM7_Back_Donation_Energy_ev -1.1275

PM7_Electrophilicity_ev 2.3930505543237253

OPENEYE_Name 1-carbamimidoyl-3-(2-phenylethyl)guanidine

SMILES c1ccc(cc1)CCNC(=N)NC(=N)N

Canonical_SMILES N=C(NC(=N)N)NCCc1ccccc1

InChI 1/C10H15N5/c11-9(12)15-10(13)14-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H6,11,12,13,14,15)/f/h11,13-15H,12H2

InChI_3D 1S/C10H15N5/c11-9(12)15-10(13)14-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H6,11,12,13,14,15)

AuxInfo 1/1/N:1,2,3,4,5,9,10,6,7,8,11,13,12,15,14/E:(2,3)(4,5)(11,12)/F:m/E:(2,3)(4,5)/rA:30nCCCCCCCCCCNNNNNHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6;s9;w7;w8;s7;s7s8;s8s10;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s12;s13;s13;s14;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.7321,7.0104,0;-.866,5.5104,0;0,3.0104,0;0,4.0104,0;-2.5981,6.5104,0;-1.7321,5.0104,0;-1.7321,8.0104,0;-.866,6.5104,0;0,5.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;-2.5981,6.0104,0;-1.7321,4.5104,0;-2.1651,8.2604,0;-1.299,8.2604,0;-.433,6.7604,0;.433,5.2604,0;

Duplicates DB00914_s0_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00914_s0_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00914_s0_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00914_s0_p0_t0.sdf

Formula	C₁₀H₁₅N₅
MW	205.26
InChIKey	ICFJFFQQTFMIBG-RWBDPUOCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	0
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.05
logP	1.9181
PSA	97.78
MR	61.3212
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	77.94319
PM7_Total_Energy_ev	-2360.19735
PM7_Electronic_Energy_ev	-14104.46775
PM7_Dipole_Debye	8.26875
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.156
PM7_LUMO_Energy_ev	-0.136
PM7_COSMO_Area_square_ang	254.9
PM7_COSMO_Volue_cubic_ang	260.12
PM7_Electron_Affinity_ev	0.136
PM7_Ionization_Energy_ev	9.156
PM7_Energy_Gap_ev	9.02
PM7_Global_Hardness_ev	4.51
PM7_Global_Softness_ev	0.22172949002217296
PM7_Chemical_Potential_ev	-4.646
PM7_Electronigativity_ev	4.646
PM7_Back_Donation_Energy_ev	-1.1275
PM7_Electrophilicity_ev	2.3930505543237253
OPENEYE_Name	1-carbamimidoyl-3-(2-phenylethyl)guanidine
SMILES	c1ccc(cc1)CCNC(=N)NC(=N)N
Canonical_SMILES	N=C(NC(=N)N)NCCc1ccccc1
InChI	1/C10H15N5/c11-9(12)15-10(13)14-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H6,11,12,13,14,15)/f/h11,13-15H,12H2
InChI_3D	1S/C10H15N5/c11-9(12)15-10(13)14-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H6,11,12,13,14,15)
AuxInfo	1/1/N:1,2,3,4,5,9,10,6,7,8,11,13,12,15,14/E:(2,3)(4,5)(11,12)/F:m/E:(2,3)(4,5)/rA:30nCCCCCCCCCCNNNNNHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6;s9;w7;w8;s7;s7s8;s8s10;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s12;s13;s13;s14;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.7321,7.0104,0;-.866,5.5104,0;0,3.0104,0;0,4.0104,0;-2.5981,6.5104,0;-1.7321,5.0104,0;-1.7321,8.0104,0;-.866,6.5104,0;0,5.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;-2.5981,6.0104,0;-1.7321,4.5104,0;-2.1651,8.2604,0;-1.299,8.2604,0;-.433,6.7604,0;.433,5.2604,0;
Duplicates	DB00914_s0_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00914_s0_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00914_s0_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00914_s0_p0_t0.sdf