CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07883_p7 (7391)

Formula C₂₀H₂₂NO

MW 292.4

InChIKey XJQDTOANLAPEIM-JTFBGQTHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.78

logP 3.0637

PSA 44.71

MR 89.7406

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 170.01992

PM7_Total_Energy_ev -3227.45563

PM7_Electronic_Energy_ev -26967.89237

PM7_Dipole_Debye 9.54721

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.454

PM7_LUMO_Energy_ev -4.015

PM7_COSMO_Area_square_ang 302.14

PM7_COSMO_Volue_cubic_ang 368.87

PM7_Electron_Affinity_ev 4.015

PM7_Ionization_Energy_ev 12.454

PM7_Energy_Gap_ev 8.439

PM7_Global_Hardness_ev 4.2195

PM7_Global_Softness_ev 0.2369949046095509

PM7_Chemical_Potential_ev -8.2345

PM7_Electronigativity_ev 8.2345

PM7_Back_Donation_Energy_ev -1.054875

PM7_Electrophilicity_ev 8.034955593079749

OPENEYE_Name [(1~{R},2~{R},3~{S},4~{S})-2-benzoyl-3-phenyl-norbornan-2-yl]ammonium

SMILES c1ccc(cc1)C(=O)C2(C(C3CCC2C3)c4ccccc4)[NH3+]

Canonical_SMILES O=C([C@@]1([NH3+])[C@@H]2CC[C@H]([C@H]1c1ccccc1)C2)c1ccccc1

InChI 1/C20H21NO/c21-20(19(22)15-9-5-2-6-10-15)17-12-11-16(13-17)18(20)14-7-3-1-4-8-14/h1-10,16-18H,11-13,21H2/p+1/fC20H22NO/h21H/q+1

InChI_3D 1S/C20H21NO/c21-20(19(22)15-9-5-2-6-10-15)17-12-11-16(13-17)18(20)14-7-3-1-4-8-14/h1-10,16-18H,11-13,21H2/p+1/t16-,17+,18+,20+/m0/s1

AuxInfo 1/1/N:2,1,5,6,3,4,9,10,7,8,14,15,16,12,11,18,19,17,13,20,21,22/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;;s14;;s12;s14s16s17;s15s16;s13s17s19;s20;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s18;s19;s21;s21;s21;/rC:-5.9028,3.5866,0;-3.0194,-3.5422,0;-4.9188,3.765,0;-6.2457,2.6472,0;-3.6696,-2.7824,0;-2.0353,-3.3648,0;-4.2712,2.9963,0;-5.5981,1.8784,0;-3.3322,-1.8355,0;-1.6979,-2.4179,0;-4.6075,2.0491,0;-2.3446,-1.6485,0;-3.48,.7107,0;;0,1.018,0;-.4473,.4988,0;-1.7572,0,0;-.8638,-.5038,0;-.8786,1.5322,0;-1.7572,1.018,0;-2.3622,2.6601,0;-3.8202,-.2296,0;-6.225,3.969,0;-3.1873,-4.0132,0;-4.7494,4.2355,0;-6.7381,2.5601,0;-4.1613,-2.8733,0;-1.7118,-3.7461,0;-3.7792,3.0855,0;-5.7696,1.4088,0;-3.6573,-1.4556,0;-1.2058,-2.3292,0;.4923,.0875,0;.1724,-.4693,0;.1729,1.4872,0;.4922,.9302,0;-.0511,.8038,0;-.0506,.1945,0;-2.2499,.0852,0;-.8602,-1.0038,0;-.8786,2.0322,0;-2.8314,2.4872,0;-2.5351,3.1293,0;-1.893,2.833,0;

Duplicates DB07883_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07883_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07883_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07883_p7.sdf

Formula	C₂₀H₂₂NO
MW	292.4
InChIKey	XJQDTOANLAPEIM-JTFBGQTHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.78
logP	3.0637
PSA	44.71
MR	89.7406
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	170.01992
PM7_Total_Energy_ev	-3227.45563
PM7_Electronic_Energy_ev	-26967.89237
PM7_Dipole_Debye	9.54721
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.454
PM7_LUMO_Energy_ev	-4.015
PM7_COSMO_Area_square_ang	302.14
PM7_COSMO_Volue_cubic_ang	368.87
PM7_Electron_Affinity_ev	4.015
PM7_Ionization_Energy_ev	12.454
PM7_Energy_Gap_ev	8.439
PM7_Global_Hardness_ev	4.2195
PM7_Global_Softness_ev	0.2369949046095509
PM7_Chemical_Potential_ev	-8.2345
PM7_Electronigativity_ev	8.2345
PM7_Back_Donation_Energy_ev	-1.054875
PM7_Electrophilicity_ev	8.034955593079749
OPENEYE_Name	[(1~{R},2~{R},3~{S},4~{S})-2-benzoyl-3-phenyl-norbornan-2-yl]ammonium
SMILES	c1ccc(cc1)C(=O)C2(C(C3CCC2C3)c4ccccc4)[NH3+]
Canonical_SMILES	O=C([C@@]1([NH3+])[C@@H]2CC[C@H]([C@H]1c1ccccc1)C2)c1ccccc1
InChI	1/C20H21NO/c21-20(19(22)15-9-5-2-6-10-15)17-12-11-16(13-17)18(20)14-7-3-1-4-8-14/h1-10,16-18H,11-13,21H2/p+1/fC20H22NO/h21H/q+1
InChI_3D	1S/C20H21NO/c21-20(19(22)15-9-5-2-6-10-15)17-12-11-16(13-17)18(20)14-7-3-1-4-8-14/h1-10,16-18H,11-13,21H2/p+1/t16-,17+,18+,20+/m0/s1
AuxInfo	1/1/N:2,1,5,6,3,4,9,10,7,8,14,15,16,12,11,18,19,17,13,20,21,22/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;;s14;;s12;s14s16s17;s15s16;s13s17s19;s20;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s18;s19;s21;s21;s21;/rC:-5.9028,3.5866,0;-3.0194,-3.5422,0;-4.9188,3.765,0;-6.2457,2.6472,0;-3.6696,-2.7824,0;-2.0353,-3.3648,0;-4.2712,2.9963,0;-5.5981,1.8784,0;-3.3322,-1.8355,0;-1.6979,-2.4179,0;-4.6075,2.0491,0;-2.3446,-1.6485,0;-3.48,.7107,0;;0,1.018,0;-.4473,.4988,0;-1.7572,0,0;-.8638,-.5038,0;-.8786,1.5322,0;-1.7572,1.018,0;-2.3622,2.6601,0;-3.8202,-.2296,0;-6.225,3.969,0;-3.1873,-4.0132,0;-4.7494,4.2355,0;-6.7381,2.5601,0;-4.1613,-2.8733,0;-1.7118,-3.7461,0;-3.7792,3.0855,0;-5.7696,1.4088,0;-3.6573,-1.4556,0;-1.2058,-2.3292,0;.4923,.0875,0;.1724,-.4693,0;.1729,1.4872,0;.4922,.9302,0;-.0511,.8038,0;-.0506,.1945,0;-2.2499,.0852,0;-.8602,-1.0038,0;-.8786,2.0322,0;-2.8314,2.4872,0;-2.5351,3.1293,0;-1.893,2.833,0;
Duplicates	DB07883_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07883_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07883_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07883_p7.sdf