CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03476_s0_p0 (3757)

Formula C₂₀H₁₈N₂

MW 286.38

InChIKey NQRIWXVAIWPBEM-BCHPQVRANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.5

logP 5.195

PSA 49.87

MR 92.1651

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 105.92943

PM7_Total_Energy_ev -3070.16311

PM7_Electronic_Energy_ev -22280.4991

PM7_Dipole_Debye 4.073

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.944

PM7_LUMO_Energy_ev -1.083

PM7_COSMO_Area_square_ang 329.57

PM7_COSMO_Volue_cubic_ang 363.48

PM7_Electron_Affinity_ev 1.083

PM7_Ionization_Energy_ev 8.944

PM7_Energy_Gap_ev 7.861

PM7_Global_Hardness_ev 3.9305

PM7_Global_Softness_ev 0.25442055718102025

PM7_Chemical_Potential_ev -5.0135

PM7_Electronigativity_ev 5.0135

PM7_Back_Donation_Energy_ev -0.982625

PM7_Electrophilicity_ev 3.197453536445745

OPENEYE_Name 6-[(1~{R},2~{R})-2-phenylcyclopropyl]naphthalene-2-carboxamidine

SMILES c1ccc(cc1)C2CC2c3ccc4cc(ccc4c3)C(=N)N

Canonical_SMILES NC(=N)c1ccc2c(c1)ccc(c2)[C@@H]1C[C@H]1c1ccccc1

InChI 1/C20H18N2/c21-20(22)17-9-7-14-10-16(8-6-15(14)11-17)19-12-18(19)13-4-2-1-3-5-13/h1-11,18-19H,12H2,(H3,21,22)/f/h21H,22H2

InChI_3D 1S/C20H18N2/c21-20(22)17-9-7-14-10-16(8-6-15(14)11-17)19-12-18(19)13-4-2-1-3-5-13/h1-11,18-19H,12H2,(H3,21,22)/t18-,19-/m0/s1

AuxInfo 1/1/N:1,2,3,7,8,5,4,9,6,11,10,18,15,13,12,16,14,19,20,17,21,22/E:(2,3)(4,5)(21,22)/F:m/E:(2,3)(4,5)/rA:40cCCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s2;d3;d5;;;s5s10;s4s11d12;s6d10;d7s8;s9d11;s14;;s15s18;s16s18s19;w17;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s19;s20;s21;s22;s22;/rC:5.9787,5.8165,0;6.8458,5.3183,0;5.1108,5.3197,0;.8679,1.5135,0;2.6038,-.4989,0;0,1.0057,0;6.845,4.3131,0;5.11,4.3145,0;3.4748,.0022,0;.8679,-.4978,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;;5.9771,3.8061,0;3.4735,1.0079,0;-.8653,-.5012,0;5.6336,1.1165,0;5.9757,2.0561,0;4.9888,1.8833,0;-.8639,-1.5012,0;-1.732,-.0025,0;5.9792,6.3165,0;7.2787,5.5686,0;4.6784,5.5707,0;.8679,2.0135,0;2.6037,-.9989,0;-.4337,1.2544,0;7.2786,4.064,0;4.6761,4.0662,0;3.9078,-.2479,0;.8677,-.9978,0;2.5999,2.0124,0;6.0666,.8666,0;5.3124,.7332,0;6.468,1.9691,0;4.818,2.3532,0;-1.2966,-1.7518,0;-1.7328,.4975,0;-2.1647,-.2531,0;

Duplicates DB03476_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03476_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03476_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03476_s0_p0.sdf

Formula	C₂₀H₁₈N₂
MW	286.38
InChIKey	NQRIWXVAIWPBEM-BCHPQVRANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.5
logP	5.195
PSA	49.87
MR	92.1651
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	105.92943
PM7_Total_Energy_ev	-3070.16311
PM7_Electronic_Energy_ev	-22280.4991
PM7_Dipole_Debye	4.073
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.944
PM7_LUMO_Energy_ev	-1.083
PM7_COSMO_Area_square_ang	329.57
PM7_COSMO_Volue_cubic_ang	363.48
PM7_Electron_Affinity_ev	1.083
PM7_Ionization_Energy_ev	8.944
PM7_Energy_Gap_ev	7.861
PM7_Global_Hardness_ev	3.9305
PM7_Global_Softness_ev	0.25442055718102025
PM7_Chemical_Potential_ev	-5.0135
PM7_Electronigativity_ev	5.0135
PM7_Back_Donation_Energy_ev	-0.982625
PM7_Electrophilicity_ev	3.197453536445745
OPENEYE_Name	6-[(1~{R},2~{R})-2-phenylcyclopropyl]naphthalene-2-carboxamidine
SMILES	c1ccc(cc1)C2CC2c3ccc4cc(ccc4c3)C(=N)N
Canonical_SMILES	NC(=N)c1ccc2c(c1)ccc(c2)[C@@H]1C[C@H]1c1ccccc1
InChI	1/C20H18N2/c21-20(22)17-9-7-14-10-16(8-6-15(14)11-17)19-12-18(19)13-4-2-1-3-5-13/h1-11,18-19H,12H2,(H3,21,22)/f/h21H,22H2
InChI_3D	1S/C20H18N2/c21-20(22)17-9-7-14-10-16(8-6-15(14)11-17)19-12-18(19)13-4-2-1-3-5-13/h1-11,18-19H,12H2,(H3,21,22)/t18-,19-/m0/s1
AuxInfo	1/1/N:1,2,3,7,8,5,4,9,6,11,10,18,15,13,12,16,14,19,20,17,21,22/E:(2,3)(4,5)(21,22)/F:m/E:(2,3)(4,5)/rA:40cCCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s2;d3;d5;;;s5s10;s4s11d12;s6d10;d7s8;s9d11;s14;;s15s18;s16s18s19;w17;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s19;s20;s21;s22;s22;/rC:5.9787,5.8165,0;6.8458,5.3183,0;5.1108,5.3197,0;.8679,1.5135,0;2.6038,-.4989,0;0,1.0057,0;6.845,4.3131,0;5.11,4.3145,0;3.4748,.0022,0;.8679,-.4978,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;;5.9771,3.8061,0;3.4735,1.0079,0;-.8653,-.5012,0;5.6336,1.1165,0;5.9757,2.0561,0;4.9888,1.8833,0;-.8639,-1.5012,0;-1.732,-.0025,0;5.9792,6.3165,0;7.2787,5.5686,0;4.6784,5.5707,0;.8679,2.0135,0;2.6037,-.9989,0;-.4337,1.2544,0;7.2786,4.064,0;4.6761,4.0662,0;3.9078,-.2479,0;.8677,-.9978,0;2.5999,2.0124,0;6.0666,.8666,0;5.3124,.7332,0;6.468,1.9691,0;4.818,2.3532,0;-1.2966,-1.7518,0;-1.7328,.4975,0;-2.1647,-.2531,0;
Duplicates	DB03476_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03476_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03476_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03476_s0_p0.sdf