CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03476_s0_p7 (3758)

Formula C₂₀H₁₉N₂

MW 287.38

InChIKey NQRIWXVAIWPBEM-JKFQFCCYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.5

logP 5.4092

PSA 52.04

MR 93.1278

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 235.39092

PM7_Total_Energy_ev -3077.87113

PM7_Electronic_Energy_ev -22592.58225

PM7_Dipole_Debye 23.04999

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.267

PM7_LUMO_Energy_ev -4.679

PM7_COSMO_Area_square_ang 331.88

PM7_COSMO_Volue_cubic_ang 365.77

PM7_Electron_Affinity_ev 4.679

PM7_Ionization_Energy_ev 11.267

PM7_Energy_Gap_ev 6.588

PM7_Global_Hardness_ev 3.294

PM7_Global_Softness_ev 0.3035822707953855

PM7_Chemical_Potential_ev -7.973

PM7_Electronigativity_ev 7.973

PM7_Back_Donation_Energy_ev -0.8235

PM7_Electrophilicity_ev 9.64916955069824

OPENEYE_Name [amino-[6-[(1~{R},2~{R})-2-phenylcyclopropyl]-2-naphthyl]methylene]ammonium

SMILES c1ccc(cc1)C2CC2c3ccc4cc(ccc4c3)C(=[NH2+])N

Canonical_SMILES NC(=[NH2])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)/p+1/fC20H19N2/h21-22H2/q+1

InChI_3D 1S/C20H19N2/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,12,21-22H2/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:m/rA:41cCCCCCCCCCCCCCCCCCCCCN+NHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s2;d3;d5;;;s5s10;s4s11d12;s6d10;d7s8;s9d11;s14;;s15s18;s16s18s19;d17;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s19;s20;s21;s22;s22;s21;/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;-.4305,-1.7506,0;

Duplicates DB03476_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03476_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03476_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03476_s0_p7.sdf

Formula	C₂₀H₁₉N₂
MW	287.38
InChIKey	NQRIWXVAIWPBEM-JKFQFCCYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.5
logP	5.4092
PSA	52.04
MR	93.1278
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	235.39092
PM7_Total_Energy_ev	-3077.87113
PM7_Electronic_Energy_ev	-22592.58225
PM7_Dipole_Debye	23.04999
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.267
PM7_LUMO_Energy_ev	-4.679
PM7_COSMO_Area_square_ang	331.88
PM7_COSMO_Volue_cubic_ang	365.77
PM7_Electron_Affinity_ev	4.679
PM7_Ionization_Energy_ev	11.267
PM7_Energy_Gap_ev	6.588
PM7_Global_Hardness_ev	3.294
PM7_Global_Softness_ev	0.3035822707953855
PM7_Chemical_Potential_ev	-7.973
PM7_Electronigativity_ev	7.973
PM7_Back_Donation_Energy_ev	-0.8235
PM7_Electrophilicity_ev	9.64916955069824
OPENEYE_Name	[amino-[6-[(1~{R},2~{R})-2-phenylcyclopropyl]-2-naphthyl]methylene]ammonium
SMILES	c1ccc(cc1)C2CC2c3ccc4cc(ccc4c3)C(=[NH2+])N
Canonical_SMILES	NC(=[NH2])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)/p+1/fC20H19N2/h21-22H2/q+1
InChI_3D	1S/C20H19N2/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,12,21-22H2/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:m/rA:41cCCCCCCCCCCCCCCCCCCCCN+NHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s2;d3;d5;;;s5s10;s4s11d12;s6d10;d7s8;s9d11;s14;;s15s18;s16s18s19;d17;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s19;s20;s21;s22;s22;s21;/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;-.4305,-1.7506,0;
Duplicates	DB03476_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03476_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03476_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03476_s0_p7.sdf