CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13476_p0 (11229)

Formula C₂₁H₂₉N

MW 295.47

InChIKey YBJKOPHEJOMRMN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 52

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 6.29

logP 5.3274

PSA 3.24

MR 97.247

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 17.37493

PM7_Total_Energy_ev -3156.99232

PM7_Electronic_Energy_ev -26832.72122

PM7_Dipole_Debye 1.28543

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.358

PM7_LUMO_Energy_ev 0.209

PM7_COSMO_Area_square_ang 354.84

PM7_COSMO_Volue_cubic_ang 424.1

PM7_Electron_Affinity_ev -0.209

PM7_Ionization_Energy_ev 8.358

PM7_Energy_Gap_ev 8.567

PM7_Global_Hardness_ev 4.2835

PM7_Global_Softness_ev 0.2334539512081242

PM7_Chemical_Potential_ev -4.0745

PM7_Electronigativity_ev 4.0745

PM7_Back_Donation_Energy_ev -1.070875

PM7_Electrophilicity_ev 1.9378487510213611

OPENEYE_Name ~{N},~{N}-diisopropyl-3,3-diphenyl-propan-1-amine

SMILES c1ccc(cc1)C(c2ccccc2)CCN(C(C)C)C(C)C

Canonical_SMILES CC(N(C(C)C)CCC(c1ccccc1)c1ccccc1)C

InChI 1/C21H29N/c1-17(2)22(18(3)4)16-15-21(19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-14,17-18,21H,15-16H2,1-4H3

InChI_3D 1S/C21H29N/c1-17(2)22(18(3)4)16-15-21(19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-14,17-18,21H,15-16H2,1-4H3

AuxInfo 1/0/N:13,14,15,16,1,2,3,4,5,6,7,8,9,10,17,18,20,21,11,12,19,22/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12,13,14)(17,18)(19,20)/rA:51nCCCCCCCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;s17;s11s12s17;s13s14;s15s16;s18s20s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s20;s21;/rC:;0,6.7708,0;-.8675,.4975,0;.8675,.4975,0;.8675,6.2733,0;-.8675,6.2733,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,5.2681,0;-.8675,5.2681,0;0,2.0104,0;0,4.7604,0;-4,1.2783,0;-2.634,1.6444,0;-2.634,4.3764,0;-4.366,3.3764,0;-1,3.0104,0;-2,3.0104,0;0,3.0104,0;-3.5,2.1444,0;-3.5,3.8764,0;-3,3.0104,0;0,-.5,0;0,7.2708,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,6.5239,0;-1.3002,6.5239,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,5.0194,0;-1.3012,5.0194,0;-4.433,1.5283,0;-3.567,1.0283,0;-4.25,.8453,0;-2.384,2.0774,0;-2.884,1.2114,0;-2.201,1.3944,0;-2.384,3.9434,0;-2.201,4.6264,0;-2.884,4.8094,0;-4.116,2.9434,0;-4.616,3.8094,0;-4.799,3.1264,0;-1,3.5104,0;-1,2.5104,0;-2,2.5104,0;-2,3.5104,0;.5,3.0104,0;-3.933,2.3944,0;-3.75,4.3094,0;

Duplicates DB13476_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13476_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13476_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13476_p0.sdf

Formula	C₂₁H₂₉N
MW	295.47
InChIKey	YBJKOPHEJOMRMN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	52
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	6.29
logP	5.3274
PSA	3.24
MR	97.247
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	17.37493
PM7_Total_Energy_ev	-3156.99232
PM7_Electronic_Energy_ev	-26832.72122
PM7_Dipole_Debye	1.28543
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.358
PM7_LUMO_Energy_ev	0.209
PM7_COSMO_Area_square_ang	354.84
PM7_COSMO_Volue_cubic_ang	424.1
PM7_Electron_Affinity_ev	-0.209
PM7_Ionization_Energy_ev	8.358
PM7_Energy_Gap_ev	8.567
PM7_Global_Hardness_ev	4.2835
PM7_Global_Softness_ev	0.2334539512081242
PM7_Chemical_Potential_ev	-4.0745
PM7_Electronigativity_ev	4.0745
PM7_Back_Donation_Energy_ev	-1.070875
PM7_Electrophilicity_ev	1.9378487510213611
OPENEYE_Name	~{N},~{N}-diisopropyl-3,3-diphenyl-propan-1-amine
SMILES	c1ccc(cc1)C(c2ccccc2)CCN(C(C)C)C(C)C
Canonical_SMILES	CC(N(C(C)C)CCC(c1ccccc1)c1ccccc1)C
InChI	1/C21H29N/c1-17(2)22(18(3)4)16-15-21(19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-14,17-18,21H,15-16H2,1-4H3
InChI_3D	1S/C21H29N/c1-17(2)22(18(3)4)16-15-21(19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-14,17-18,21H,15-16H2,1-4H3
AuxInfo	1/0/N:13,14,15,16,1,2,3,4,5,6,7,8,9,10,17,18,20,21,11,12,19,22/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12,13,14)(17,18)(19,20)/rA:51nCCCCCCCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;s17;s11s12s17;s13s14;s15s16;s18s20s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s20;s21;/rC:;0,6.7708,0;-.8675,.4975,0;.8675,.4975,0;.8675,6.2733,0;-.8675,6.2733,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,5.2681,0;-.8675,5.2681,0;0,2.0104,0;0,4.7604,0;-4,1.2783,0;-2.634,1.6444,0;-2.634,4.3764,0;-4.366,3.3764,0;-1,3.0104,0;-2,3.0104,0;0,3.0104,0;-3.5,2.1444,0;-3.5,3.8764,0;-3,3.0104,0;0,-.5,0;0,7.2708,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,6.5239,0;-1.3002,6.5239,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,5.0194,0;-1.3012,5.0194,0;-4.433,1.5283,0;-3.567,1.0283,0;-4.25,.8453,0;-2.384,2.0774,0;-2.884,1.2114,0;-2.201,1.3944,0;-2.384,3.9434,0;-2.201,4.6264,0;-2.884,4.8094,0;-4.116,2.9434,0;-4.616,3.8094,0;-4.799,3.1264,0;-1,3.5104,0;-1,2.5104,0;-2,2.5104,0;-2,3.5104,0;.5,3.0104,0;-3.933,2.3944,0;-3.75,4.3094,0;
Duplicates	DB13476_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13476_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13476_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13476_p0.sdf