CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101367_s0_p0 (1446)

Formula C₁₈H₂₃N

MW 253.39

InChIKey OIVQZTSVUCKKLN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 4.39

logP 4.4519

PSA 26.02

MR 82.7964

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 18.04319

PM7_Total_Energy_ev -2707.89326

PM7_Electronic_Energy_ev -19308.20319

PM7_Dipole_Debye 2.18

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.17

PM7_LUMO_Energy_ev 0.232

PM7_COSMO_Area_square_ang 324.69

PM7_COSMO_Volue_cubic_ang 354.64

PM7_Electron_Affinity_ev -0.232

PM7_Ionization_Energy_ev 9.17

PM7_Energy_Gap_ev 9.402

PM7_Global_Hardness_ev 4.701

PM7_Global_Softness_ev 0.21272069772388855

PM7_Chemical_Potential_ev -4.469

PM7_Electronigativity_ev 4.469

PM7_Back_Donation_Energy_ev -1.17525

PM7_Electrophilicity_ev 2.124224739417145

OPENEYE_Name (2~{S})-1-[4-(3-phenylpropyl)phenyl]propan-2-amine

SMILES c1ccc(cc1)CCCc2ccc(cc2)CC(C)N

Canonical_SMILES C[C@@H](Cc1ccc(cc1)CCCc1ccccc1)N

InChI 1/C18H23N/c1-15(19)14-18-12-10-17(11-13-18)9-5-8-16-6-3-2-4-7-16/h2-4,6-7,10-13,15H,5,8-9,14,19H2,1H3

InChI_3D 1S/C18H23N/c1-15(19)14-18-12-10-17(11-13-18)9-5-8-16-6-3-2-4-7-16/h2-4,6-7,10-13,15H,5,8-9,14,19H2,1H3/t15-/m0/s1

AuxInfo 1/0/N:13,1,2,3,17,4,5,14,15,6,7,8,9,16,18,10,11,12,19/E:(3,4)(6,7)(10,11)(12,13)/rA:42cCCCCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;s10;s11;s12;s14s15;s13s16;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.4975,2.1429,0;-3.4975,3.8779,0;-4.5027,2.1429,0;-4.5027,3.8779,0;0,2.0104,0;-3,3.0104,0;-5.0104,3.0104,0;-8.0104,3.0104,0;0,3.0104,0;-2,3.0104,0;-6.0104,3.0104,0;-1,3.0104,0;-7.0104,3.0104,0;-7.0104,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.2469,1.7103,0;-3.2469,4.3105,0;-4.7514,1.7092,0;-4.7514,4.3116,0;-8.0104,2.5104,0;-8.0104,3.5104,0;-8.5104,3.0104,0;0,3.5104,0;.5,3.0104,0;-2,2.5104,0;-2,3.5104,0;-6.0104,2.5104,0;-6.0104,3.5104,0;-1,2.5104,0;-1,3.5104,0;-7.0104,2.5104,0;-7.4434,4.2604,0;-6.5774,4.2604,0;

Duplicates CHEMBL101367_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101367_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101367_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101367_s0_p0.sdf

Formula	C₁₈H₂₃N
MW	253.39
InChIKey	OIVQZTSVUCKKLN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	4.39
logP	4.4519
PSA	26.02
MR	82.7964
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	18.04319
PM7_Total_Energy_ev	-2707.89326
PM7_Electronic_Energy_ev	-19308.20319
PM7_Dipole_Debye	2.18
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.17
PM7_LUMO_Energy_ev	0.232
PM7_COSMO_Area_square_ang	324.69
PM7_COSMO_Volue_cubic_ang	354.64
PM7_Electron_Affinity_ev	-0.232
PM7_Ionization_Energy_ev	9.17
PM7_Energy_Gap_ev	9.402
PM7_Global_Hardness_ev	4.701
PM7_Global_Softness_ev	0.21272069772388855
PM7_Chemical_Potential_ev	-4.469
PM7_Electronigativity_ev	4.469
PM7_Back_Donation_Energy_ev	-1.17525
PM7_Electrophilicity_ev	2.124224739417145
OPENEYE_Name	(2~{S})-1-[4-(3-phenylpropyl)phenyl]propan-2-amine
SMILES	c1ccc(cc1)CCCc2ccc(cc2)CC(C)N
Canonical_SMILES	C[C@@H](Cc1ccc(cc1)CCCc1ccccc1)N
InChI	1/C18H23N/c1-15(19)14-18-12-10-17(11-13-18)9-5-8-16-6-3-2-4-7-16/h2-4,6-7,10-13,15H,5,8-9,14,19H2,1H3
InChI_3D	1S/C18H23N/c1-15(19)14-18-12-10-17(11-13-18)9-5-8-16-6-3-2-4-7-16/h2-4,6-7,10-13,15H,5,8-9,14,19H2,1H3/t15-/m0/s1
AuxInfo	1/0/N:13,1,2,3,17,4,5,14,15,6,7,8,9,16,18,10,11,12,19/E:(3,4)(6,7)(10,11)(12,13)/rA:42cCCCCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;s10;s11;s12;s14s15;s13s16;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.4975,2.1429,0;-3.4975,3.8779,0;-4.5027,2.1429,0;-4.5027,3.8779,0;0,2.0104,0;-3,3.0104,0;-5.0104,3.0104,0;-8.0104,3.0104,0;0,3.0104,0;-2,3.0104,0;-6.0104,3.0104,0;-1,3.0104,0;-7.0104,3.0104,0;-7.0104,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.2469,1.7103,0;-3.2469,4.3105,0;-4.7514,1.7092,0;-4.7514,4.3116,0;-8.0104,2.5104,0;-8.0104,3.5104,0;-8.5104,3.0104,0;0,3.5104,0;.5,3.0104,0;-2,2.5104,0;-2,3.5104,0;-6.0104,2.5104,0;-6.0104,3.5104,0;-1,2.5104,0;-1,3.5104,0;-7.0104,2.5104,0;-7.4434,4.2604,0;-6.5774,4.2604,0;
Duplicates	CHEMBL101367_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101367_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101367_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101367_s0_p0.sdf