CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01012_p0 (1185)

Formula C₂₂H₂₂F₃N

MW 357.42

InChIKey VDHAWDNDOKGFTD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 6.5

logP 6.5329

PSA 12.03

MR 100.433

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -103.09086

PM7_Total_Energy_ev -4582.56026

PM7_Electronic_Energy_ev -34436.88958

PM7_Dipole_Debye 3.47344

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.486

PM7_LUMO_Energy_ev -0.614

PM7_COSMO_Area_square_ang 358.99

PM7_COSMO_Volue_cubic_ang 429.83

PM7_Electron_Affinity_ev 0.614

PM7_Ionization_Energy_ev 8.486

PM7_Energy_Gap_ev 7.872

PM7_Global_Hardness_ev 3.936

PM7_Global_Softness_ev 0.2540650406504065

PM7_Chemical_Potential_ev -4.55

PM7_Electronigativity_ev 4.55

PM7_Back_Donation_Energy_ev -0.984

PM7_Electrophilicity_ev 2.6298907520325203

OPENEYE_Name ~{N}-[(1~{R})-1-(1-naphthyl)ethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine

SMILES c1ccc2c(c1)cccc2C(C)NCCCc3cccc(c3)C(F)(F)F

Canonical_SMILES C[C@H](c1cccc2c1cccc2)NCCCc1cccc(c1)C(F)(F)F

InChI 1/C22H22F3N/c1-16(20-13-5-10-18-9-2-3-12-21(18)20)26-14-6-8-17-7-4-11-19(15-17)22(23,24)25/h2-5,7,9-13,15-16,26H,6,8,14H2,1H3

InChI_3D 1S/C22H22F3N/c1-16(20-13-5-10-18-9-2-3-12-21(18)20)26-14-6-8-17-7-4-11-19(15-17)22(23,24)25/h2-5,7,9-13,15-16,26H,6,8,14H2,1H3/t16-/m1/s1

AuxInfo 1/0/N:17,1,2,4,3,19,9,18,5,7,10,6,8,20,11,21,14,12,15,16,13,22,24,25,26,23/E:(23,24,25)/rA:48cCCCCCCCCCCCCCCCCCCCCCCNFFFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s3;d4;s4;;d5s7;d6s12;s9d11;d10s11;d8s13;;s14;s18;s19;s16s17;s15;s20s21;s22;s22;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s23;/rC:;0,1.0057,0;3.4748,.0022,0;-1.7449,7.7546,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4735,1.0079,0;-.8797,7.2532,0;-2.6148,7.251,0;-1.7455,5.7495,0;1.7371,0,0;1.7358,1.0057,0;-.8756,6.2531,0;-2.6195,6.2458,0;2.6012,1.5124,0;3.5965,3.2651,0;-.0082,5.7554,0;.8591,5.2578,0;1.7265,4.7601,0;2.5965,3.2624,0;-3.4849,5.7448,0;2.5939,4.2624,0;-3.986,6.6102,0;-2.9839,4.8794,0;-4.3504,5.2437,0;-.4327,-.2506,0;-.4337,1.2544,0;3.9078,-.2478,0;-1.7448,8.2546,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9064,1.258,0;-.447,7.5037,0;-3.0474,7.5017,0;-1.7434,5.2495,0;3.5979,2.7651,0;3.5952,3.7651,0;4.0965,3.2664,0;-.2571,5.3218,0;.2406,6.1891,0;.6103,4.8241,0;1.108,5.6914,0;1.4777,4.3264,0;1.9753,5.1938,0;2.0965,3.2611,0;3.0262,4.5135,0;

Duplicates DB01012_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01012_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01012_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01012_p0.sdf

Formula	C₂₂H₂₂F₃N
MW	357.42
InChIKey	VDHAWDNDOKGFTD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	6.5
logP	6.5329
PSA	12.03
MR	100.433
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-103.09086
PM7_Total_Energy_ev	-4582.56026
PM7_Electronic_Energy_ev	-34436.88958
PM7_Dipole_Debye	3.47344
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.486
PM7_LUMO_Energy_ev	-0.614
PM7_COSMO_Area_square_ang	358.99
PM7_COSMO_Volue_cubic_ang	429.83
PM7_Electron_Affinity_ev	0.614
PM7_Ionization_Energy_ev	8.486
PM7_Energy_Gap_ev	7.872
PM7_Global_Hardness_ev	3.936
PM7_Global_Softness_ev	0.2540650406504065
PM7_Chemical_Potential_ev	-4.55
PM7_Electronigativity_ev	4.55
PM7_Back_Donation_Energy_ev	-0.984
PM7_Electrophilicity_ev	2.6298907520325203
OPENEYE_Name	~{N}-[(1~{R})-1-(1-naphthyl)ethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine
SMILES	c1ccc2c(c1)cccc2C(C)NCCCc3cccc(c3)C(F)(F)F
Canonical_SMILES	C[C@H](c1cccc2c1cccc2)NCCCc1cccc(c1)C(F)(F)F
InChI	1/C22H22F3N/c1-16(20-13-5-10-18-9-2-3-12-21(18)20)26-14-6-8-17-7-4-11-19(15-17)22(23,24)25/h2-5,7,9-13,15-16,26H,6,8,14H2,1H3
InChI_3D	1S/C22H22F3N/c1-16(20-13-5-10-18-9-2-3-12-21(18)20)26-14-6-8-17-7-4-11-19(15-17)22(23,24)25/h2-5,7,9-13,15-16,26H,6,8,14H2,1H3/t16-/m1/s1
AuxInfo	1/0/N:17,1,2,4,3,19,9,18,5,7,10,6,8,20,11,21,14,12,15,16,13,22,24,25,26,23/E:(23,24,25)/rA:48cCCCCCCCCCCCCCCCCCCCCCCNFFFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s3;d4;s4;;d5s7;d6s12;s9d11;d10s11;d8s13;;s14;s18;s19;s16s17;s15;s20s21;s22;s22;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s23;/rC:;0,1.0057,0;3.4748,.0022,0;-1.7449,7.7546,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4735,1.0079,0;-.8797,7.2532,0;-2.6148,7.251,0;-1.7455,5.7495,0;1.7371,0,0;1.7358,1.0057,0;-.8756,6.2531,0;-2.6195,6.2458,0;2.6012,1.5124,0;3.5965,3.2651,0;-.0082,5.7554,0;.8591,5.2578,0;1.7265,4.7601,0;2.5965,3.2624,0;-3.4849,5.7448,0;2.5939,4.2624,0;-3.986,6.6102,0;-2.9839,4.8794,0;-4.3504,5.2437,0;-.4327,-.2506,0;-.4337,1.2544,0;3.9078,-.2478,0;-1.7448,8.2546,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9064,1.258,0;-.447,7.5037,0;-3.0474,7.5017,0;-1.7434,5.2495,0;3.5979,2.7651,0;3.5952,3.7651,0;4.0965,3.2664,0;-.2571,5.3218,0;.2406,6.1891,0;.6103,4.8241,0;1.108,5.6914,0;1.4777,4.3264,0;1.9753,5.1938,0;2.0965,3.2611,0;3.0262,4.5135,0;
Duplicates	DB01012_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01012_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01012_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01012_p0.sdf