CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07883_p0 (7390)

Formula C₂₀H₂₁NO

MW 291.39

InChIKey XJQDTOANLAPEIM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.78

logP 4.4808

PSA 43.09

MR 88.4829

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 24.35971

PM7_Total_Energy_ev -3220.41694

PM7_Electronic_Energy_ev -26760.21394

PM7_Dipole_Debye 2.67219

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.461

PM7_LUMO_Energy_ev -0.291

PM7_COSMO_Area_square_ang 292.31

PM7_COSMO_Volue_cubic_ang 367.65

PM7_Electron_Affinity_ev 0.291

PM7_Ionization_Energy_ev 9.461

PM7_Energy_Gap_ev 9.17

PM7_Global_Hardness_ev 4.585

PM7_Global_Softness_ev 0.21810250817884405

PM7_Chemical_Potential_ev -4.876

PM7_Electronigativity_ev 4.876

PM7_Back_Donation_Energy_ev -1.14625

PM7_Electrophilicity_ev 2.5927345692475465

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

SMILES c1ccc(cc1)C(=O)C2(C(C3CCC2C3)c4ccccc4)N

Canonical_SMILES O=C([C@@]1(N)[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

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/t16-,17+,18+,20+/m0/s1

AuxInfo 1/0/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)/rA:43cCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHH/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;/rC:.3029,4.8465,0;-3.0194,-3.5422,0;.6513,3.9091,0;-.6822,5.0191,0;-3.6696,-2.7824,0;-2.0353,-3.3648,0;.0082,3.1365,0;-1.3252,4.2465,0;-3.3322,-1.8355,0;-1.6979,-2.4179,0;-.9833,3.3013,0;-2.3446,-1.6485,0;-2.1029,1.9563,0;;0,1.018,0;-.4473,.4988,0;-1.7572,0,0;-.8638,-.5038,0;-.8786,1.5322,0;-1.7572,1.018,0;-3.48,.7107,0;-3.0884,2.1261,0;.6227,5.2307,0;-3.1873,-4.0132,0;1.1442,3.8249,0;-.8543,5.4885,0;-4.1613,-2.8733,0;-1.7118,-3.7461,0;.1825,2.6679,0;-1.8177,4.3329,0;-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;-3.8022,1.0931,0;-3.6501,.2405,0;

Duplicates DB07883_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07883_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07883_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07883_p0.sdf

Formula	C₂₀H₂₁NO
MW	291.39
InChIKey	XJQDTOANLAPEIM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.78
logP	4.4808
PSA	43.09
MR	88.4829
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	24.35971
PM7_Total_Energy_ev	-3220.41694
PM7_Electronic_Energy_ev	-26760.21394
PM7_Dipole_Debye	2.67219
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.461
PM7_LUMO_Energy_ev	-0.291
PM7_COSMO_Area_square_ang	292.31
PM7_COSMO_Volue_cubic_ang	367.65
PM7_Electron_Affinity_ev	0.291
PM7_Ionization_Energy_ev	9.461
PM7_Energy_Gap_ev	9.17
PM7_Global_Hardness_ev	4.585
PM7_Global_Softness_ev	0.21810250817884405
PM7_Chemical_Potential_ev	-4.876
PM7_Electronigativity_ev	4.876
PM7_Back_Donation_Energy_ev	-1.14625
PM7_Electrophilicity_ev	2.5927345692475465
OPENEYE_Name	[(1~{R},2~{R},3~{S},4~{S})-2-amino-3-phenyl-norbornan-2-yl]-phenyl-methanone
SMILES	c1ccc(cc1)C(=O)C2(C(C3CCC2C3)c4ccccc4)N
Canonical_SMILES	O=C([C@@]1(N)[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
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/t16-,17+,18+,20+/m0/s1
AuxInfo	1/0/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)/rA:43cCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHH/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;/rC:.3029,4.8465,0;-3.0194,-3.5422,0;.6513,3.9091,0;-.6822,5.0191,0;-3.6696,-2.7824,0;-2.0353,-3.3648,0;.0082,3.1365,0;-1.3252,4.2465,0;-3.3322,-1.8355,0;-1.6979,-2.4179,0;-.9833,3.3013,0;-2.3446,-1.6485,0;-2.1029,1.9563,0;;0,1.018,0;-.4473,.4988,0;-1.7572,0,0;-.8638,-.5038,0;-.8786,1.5322,0;-1.7572,1.018,0;-3.48,.7107,0;-3.0884,2.1261,0;.6227,5.2307,0;-3.1873,-4.0132,0;1.1442,3.8249,0;-.8543,5.4885,0;-4.1613,-2.8733,0;-1.7118,-3.7461,0;.1825,2.6679,0;-1.8177,4.3329,0;-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;-3.8022,1.0931,0;-3.6501,.2405,0;
Duplicates	DB07883_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07883_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07883_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07883_p0.sdf