CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00280_s0_p0 (238)

Formula C₂₁H₂₉N₃O

MW 339.48

InChIKey UVTNFZQICZKOEM-MRSUPTMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 55

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.06

logP 4.0622

PSA 59.22

MR 102.639

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -6.00296

PM7_Total_Energy_ev -3824.5167

PM7_Electronic_Energy_ev -34369.27883

PM7_Dipole_Debye 3.28605

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.401

PM7_LUMO_Energy_ev -0.173

PM7_COSMO_Area_square_ang 364.9

PM7_COSMO_Volue_cubic_ang 453.14

PM7_Electron_Affinity_ev 0.173

PM7_Ionization_Energy_ev 8.401

PM7_Energy_Gap_ev 8.228

PM7_Global_Hardness_ev 4.114

PM7_Global_Softness_ev 0.24307243558580457

PM7_Chemical_Potential_ev -4.287

PM7_Electronigativity_ev 4.287

PM7_Back_Donation_Energy_ev -1.0285

PM7_Electrophilicity_ev 2.233637457462324

OPENEYE_Name (2~{S})-4-(diisopropylamino)-2-phenyl-2-(2-pyridyl)butanamide

SMILES c1ccc(cc1)C(c2ccccn2)(C(=O)N)CCN(C(C)C)C(C)C

Canonical_SMILES CC(N(C(C)C)CC[C@@](c1ccccn1)(c1ccccc1)C(=O)N)C

InChI 1/C21H29N3O/c1-16(2)24(17(3)4)15-13-21(20(22)25,18-10-6-5-7-11-18)19-12-8-9-14-23-19/h5-12,14,16-17H,13,15H2,1-4H3,(H2,22,25)/f/h22H2

InChI_3D 1S/C21H29N3O/c1-16(2)24(17(3)4)15-13-21(20(22)25,18-10-6-5-7-11-18)19-12-8-9-14-23-19/h5-12,14,16-17H,13,15H2,1-4H3,(H2,22,25)/t21-/m0/s1

AuxInfo 1/1/N:13,14,15,16,1,2,3,4,5,6,7,8,17,9,18,19,20,10,11,12,21,23,22,24,25/E:(1,2,3,4)(6,7)(10,11)(16,17)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;;;;;;;s17;s13s14;s15s16;s10s11s12s17;d9s11;s12;s18s19s20;d12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s20;s23;s23;/rC:4.9971,3.8707,0;4.134,4.3758,0;4.9971,2.8707,0;;-.8675,.4975,0;3.262,3.8758,0;4.1251,2.3707,0;.8675,.4975,0;-.8675,1.5027,0;3.2531,2.8707,0;.8675,1.5027,0;1.2376,2.8676,0;3.5893,-1.9694,0;1.8602,-.9643,0;5.2273,-.6082,0;4.2303,.3947,0;2.2324,1.1326,0;2.7299,.2651,0;2.7248,-1.4669,0;4.2273,-.6053,0;1.735,2.0001,0;0,2.0104,0;.2376,2.8706,0;3.2273,-.6023,0;1.7401,3.7322,0;5.4309,4.1194,0;4.1362,4.8758,0;5.4297,2.62,0;0,-.5,0;-1.3001,.2469,0;2.8305,4.1283,0;4.1251,1.8707,0;1.3001,.2469,0;-1.3012,1.7514,0;3.338,-2.4017,0;4.0216,-2.2207,0;3.8406,-1.5372,0;1.6089,-1.3966,0;1.428,-.7131,0;2.1115,-.5321,0;5.2258,-1.1082,0;5.2288,-.1083,0;5.7273,-.6097,0;4.7303,.3932,0;3.7303,.3962,0;4.2317,.8947,0;2.6662,1.3814,0;1.7987,.8839,0;2.2961,.0164,0;3.1636,.5139,0;2.4735,-1.8992,0;4.2258,-1.1053,0;-.0137,2.4383,0;-.0112,3.3043,0;

Duplicates DB00280_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00280_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00280_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00280_s0_p0.sdf

Formula	C₂₁H₂₉N₃O
MW	339.48
InChIKey	UVTNFZQICZKOEM-MRSUPTMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	55
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.06
logP	4.0622
PSA	59.22
MR	102.639
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-6.00296
PM7_Total_Energy_ev	-3824.5167
PM7_Electronic_Energy_ev	-34369.27883
PM7_Dipole_Debye	3.28605
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.401
PM7_LUMO_Energy_ev	-0.173
PM7_COSMO_Area_square_ang	364.9
PM7_COSMO_Volue_cubic_ang	453.14
PM7_Electron_Affinity_ev	0.173
PM7_Ionization_Energy_ev	8.401
PM7_Energy_Gap_ev	8.228
PM7_Global_Hardness_ev	4.114
PM7_Global_Softness_ev	0.24307243558580457
PM7_Chemical_Potential_ev	-4.287
PM7_Electronigativity_ev	4.287
PM7_Back_Donation_Energy_ev	-1.0285
PM7_Electrophilicity_ev	2.233637457462324
OPENEYE_Name	(2~{S})-4-(diisopropylamino)-2-phenyl-2-(2-pyridyl)butanamide
SMILES	c1ccc(cc1)C(c2ccccn2)(C(=O)N)CCN(C(C)C)C(C)C
Canonical_SMILES	CC(N(C(C)C)CC[C@@](c1ccccn1)(c1ccccc1)C(=O)N)C
InChI	1/C21H29N3O/c1-16(2)24(17(3)4)15-13-21(20(22)25,18-10-6-5-7-11-18)19-12-8-9-14-23-19/h5-12,14,16-17H,13,15H2,1-4H3,(H2,22,25)/f/h22H2
InChI_3D	1S/C21H29N3O/c1-16(2)24(17(3)4)15-13-21(20(22)25,18-10-6-5-7-11-18)19-12-8-9-14-23-19/h5-12,14,16-17H,13,15H2,1-4H3,(H2,22,25)/t21-/m0/s1
AuxInfo	1/1/N:13,14,15,16,1,2,3,4,5,6,7,8,17,9,18,19,20,10,11,12,21,23,22,24,25/E:(1,2,3,4)(6,7)(10,11)(16,17)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;;;;;;;s17;s13s14;s15s16;s10s11s12s17;d9s11;s12;s18s19s20;d12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s20;s23;s23;/rC:4.9971,3.8707,0;4.134,4.3758,0;4.9971,2.8707,0;;-.8675,.4975,0;3.262,3.8758,0;4.1251,2.3707,0;.8675,.4975,0;-.8675,1.5027,0;3.2531,2.8707,0;.8675,1.5027,0;1.2376,2.8676,0;3.5893,-1.9694,0;1.8602,-.9643,0;5.2273,-.6082,0;4.2303,.3947,0;2.2324,1.1326,0;2.7299,.2651,0;2.7248,-1.4669,0;4.2273,-.6053,0;1.735,2.0001,0;0,2.0104,0;.2376,2.8706,0;3.2273,-.6023,0;1.7401,3.7322,0;5.4309,4.1194,0;4.1362,4.8758,0;5.4297,2.62,0;0,-.5,0;-1.3001,.2469,0;2.8305,4.1283,0;4.1251,1.8707,0;1.3001,.2469,0;-1.3012,1.7514,0;3.338,-2.4017,0;4.0216,-2.2207,0;3.8406,-1.5372,0;1.6089,-1.3966,0;1.428,-.7131,0;2.1115,-.5321,0;5.2258,-1.1082,0;5.2288,-.1083,0;5.7273,-.6097,0;4.7303,.3932,0;3.7303,.3962,0;4.2317,.8947,0;2.6662,1.3814,0;1.7987,.8839,0;2.2961,.0164,0;3.1636,.5139,0;2.4735,-1.8992,0;4.2258,-1.1053,0;-.0137,2.4383,0;-.0112,3.3043,0;
Duplicates	DB00280_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00280_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00280_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00280_s0_p0.sdf