CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14064_s0_p0 (11788)

Formula C₂₃H₃₀N₂

MW 334.5

InChIKey DWAWDSVKAUWFHC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 56

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.84

logP 5.05868

PSA 27.03

MR 106.493

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 49.38665

PM7_Total_Energy_ev -3601.6973

PM7_Electronic_Energy_ev -30800.09292

PM7_Dipole_Debye 3.47624

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.811

PM7_LUMO_Energy_ev 0.015

PM7_COSMO_Area_square_ang 390.58

PM7_COSMO_Volue_cubic_ang 466.14

PM7_Electron_Affinity_ev -0.015

PM7_Ionization_Energy_ev 8.811

PM7_Energy_Gap_ev 8.826

PM7_Global_Hardness_ev 4.413

PM7_Global_Softness_ev 0.22660321776569228

PM7_Chemical_Potential_ev -4.398

PM7_Electronigativity_ev 4.398

PM7_Back_Donation_Energy_ev -1.10325

PM7_Electrophilicity_ev 2.1915254928619987

OPENEYE_Name (2~{S})-2-isopropyl-5-[methyl(2-phenylethyl)amino]-2-phenyl-pentanenitrile

SMILES C(#N)C(c1ccccc1)(CCCN(C)CCc2ccccc2)C(C)C

Canonical_SMILES N#C[C@](c1ccccc1)(C(C)C)CCCN(CCc1ccccc1)C

InChI 1/C23H30N2/c1-20(2)23(19-24,22-13-8-5-9-14-22)16-10-17-25(3)18-15-21-11-6-4-7-12-21/h4-9,11-14,20H,10,15-18H2,1-3H3

InChI_3D 1S/C23H30N2/c1-20(2)23(19-24,22-13-8-5-9-14-22)16-10-17-25(3)18-15-21-11-6-4-7-12-21/h4-9,11-14,20H,10,15-18H2,1-3H3/t23-/m0/s1

AuxInfo 1/0/N:14,15,16,2,3,4,5,6,7,18,8,9,10,11,17,19,21,20,1,22,12,13,23,24,25/E:(1,2)(6,7)(8,9)(11,12)(13,14)/rA:55cCCCCCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s2;d3;s3;s4;d5;s6;d7;d8s9;d10s11;;;;s12;;s18;s17;s18;s14s15;s1s13s19s22;t1;s16s20s21;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;/rC:3.9641,6.1444,0;;1.5839,10.267,0;-.8675,.4975,0;.8675,.4975,0;2.5839,10.2699,0;1.0814,9.4024,0;-.8675,1.5027,0;.8675,1.5027,0;3.0865,9.3994,0;1.584,8.5319,0;0,2.0104,0;2.5891,8.5259,0;4.8301,6.6444,0;5.1962,8.0104,0;-.866,5.5104,0;0,3.0104,0;1.732,6.0104,0;2.5981,6.5104,0;0,4.0104,0;.866,5.5104,0;4.3301,7.5104,0;3.4641,7.0104,0;4.4641,5.2783,0;0,5.0104,0;0,-.5,0;1.3339,10.7,0;-1.3001,.2469,0;1.3001,.2469,0;2.8333,10.7033,0;.5814,9.4031,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.5865,9.4009,0;1.3327,8.0996,0;5.2631,6.8944,0;4.3971,6.3944,0;5.0801,6.2114,0;4.9462,8.4434,0;5.4462,7.5774,0;5.6292,8.2604,0;-.616,5.9434,0;-1.116,5.0774,0;-1.299,5.7604,0;.5,3.0104,0;-.5,3.0104,0;1.482,6.4434,0;1.982,5.5774,0;2.3481,6.9434,0;2.8481,6.0774,0;-.5,4.0104,0;.5,4.0104,0;.616,5.9434,0;1.116,5.0774,0;4.0801,7.9434,0;

Duplicates DB14064_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14064_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14064_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14064_s0_p0.sdf

Formula	C₂₃H₃₀N₂
MW	334.5
InChIKey	DWAWDSVKAUWFHC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	56
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.84
logP	5.05868
PSA	27.03
MR	106.493
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	49.38665
PM7_Total_Energy_ev	-3601.6973
PM7_Electronic_Energy_ev	-30800.09292
PM7_Dipole_Debye	3.47624
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.811
PM7_LUMO_Energy_ev	0.015
PM7_COSMO_Area_square_ang	390.58
PM7_COSMO_Volue_cubic_ang	466.14
PM7_Electron_Affinity_ev	-0.015
PM7_Ionization_Energy_ev	8.811
PM7_Energy_Gap_ev	8.826
PM7_Global_Hardness_ev	4.413
PM7_Global_Softness_ev	0.22660321776569228
PM7_Chemical_Potential_ev	-4.398
PM7_Electronigativity_ev	4.398
PM7_Back_Donation_Energy_ev	-1.10325
PM7_Electrophilicity_ev	2.1915254928619987
OPENEYE_Name	(2~{S})-2-isopropyl-5-[methyl(2-phenylethyl)amino]-2-phenyl-pentanenitrile
SMILES	C(#N)C(c1ccccc1)(CCCN(C)CCc2ccccc2)C(C)C
Canonical_SMILES	N#C[C@](c1ccccc1)(C(C)C)CCCN(CCc1ccccc1)C
InChI	1/C23H30N2/c1-20(2)23(19-24,22-13-8-5-9-14-22)16-10-17-25(3)18-15-21-11-6-4-7-12-21/h4-9,11-14,20H,10,15-18H2,1-3H3
InChI_3D	1S/C23H30N2/c1-20(2)23(19-24,22-13-8-5-9-14-22)16-10-17-25(3)18-15-21-11-6-4-7-12-21/h4-9,11-14,20H,10,15-18H2,1-3H3/t23-/m0/s1
AuxInfo	1/0/N:14,15,16,2,3,4,5,6,7,18,8,9,10,11,17,19,21,20,1,22,12,13,23,24,25/E:(1,2)(6,7)(8,9)(11,12)(13,14)/rA:55cCCCCCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s2;d3;s3;s4;d5;s6;d7;d8s9;d10s11;;;;s12;;s18;s17;s18;s14s15;s1s13s19s22;t1;s16s20s21;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;/rC:3.9641,6.1444,0;;1.5839,10.267,0;-.8675,.4975,0;.8675,.4975,0;2.5839,10.2699,0;1.0814,9.4024,0;-.8675,1.5027,0;.8675,1.5027,0;3.0865,9.3994,0;1.584,8.5319,0;0,2.0104,0;2.5891,8.5259,0;4.8301,6.6444,0;5.1962,8.0104,0;-.866,5.5104,0;0,3.0104,0;1.732,6.0104,0;2.5981,6.5104,0;0,4.0104,0;.866,5.5104,0;4.3301,7.5104,0;3.4641,7.0104,0;4.4641,5.2783,0;0,5.0104,0;0,-.5,0;1.3339,10.7,0;-1.3001,.2469,0;1.3001,.2469,0;2.8333,10.7033,0;.5814,9.4031,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.5865,9.4009,0;1.3327,8.0996,0;5.2631,6.8944,0;4.3971,6.3944,0;5.0801,6.2114,0;4.9462,8.4434,0;5.4462,7.5774,0;5.6292,8.2604,0;-.616,5.9434,0;-1.116,5.0774,0;-1.299,5.7604,0;.5,3.0104,0;-.5,3.0104,0;1.482,6.4434,0;1.982,5.5774,0;2.3481,6.9434,0;2.8481,6.0774,0;-.5,4.0104,0;.5,4.0104,0;.616,5.9434,0;1.116,5.0774,0;4.0801,7.9434,0;
Duplicates	DB14064_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14064_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14064_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14064_s0_p0.sdf