CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01036_p0 (1211)

Formula C₂₂H₃₁NO

MW 325.49

InChIKey OOGJQPCLVADCPB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 56

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.7

logP 5.3414

PSA 23.47

MR 104.236

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -31.35967

PM7_Total_Energy_ev -3602.23648

PM7_Electronic_Energy_ev -32281.60821

PM7_Dipole_Debye 1.62592

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.179

PM7_LUMO_Energy_ev 0.188

PM7_COSMO_Area_square_ang 363.4

PM7_COSMO_Volue_cubic_ang 452.46

PM7_Electron_Affinity_ev -0.188

PM7_Ionization_Energy_ev 8.179

PM7_Energy_Gap_ev 8.367

PM7_Global_Hardness_ev 4.1835

PM7_Global_Softness_ev 0.2390343014222541

PM7_Chemical_Potential_ev -3.9955

PM7_Electronigativity_ev 3.9955

PM7_Back_Donation_Energy_ev -1.045875

PM7_Electrophilicity_ev 1.907974214174734

OPENEYE_Name 2-[(1~{R})-3-(diisopropylamino)-1-phenyl-propyl]-4-methyl-phenol

SMILES c1ccc(cc1)C(c2cc(ccc2O)C)CCN(C(C)C)C(C)C

Canonical_SMILES Cc1ccc(c(c1)[C@@H](c1ccccc1)CCN(C(C)C)C(C)C)O

InChI 1/C22H31NO/c1-16(2)23(17(3)4)14-13-20(19-9-7-6-8-10-19)21-15-18(5)11-12-22(21)24/h6-12,15-17,20,24H,13-14H2,1-5H3

InChI_3D 1S/C22H31NO/c1-16(2)23(17(3)4)14-13-20(19-9-7-6-8-10-19)21-15-18(5)11-12-22(21)24/h6-12,15-17,20,24H,13-14H2,1-5H3/t20-/m1/s1

AuxInfo 1/0/N:14,15,16,17,13,1,2,3,4,5,6,7,18,19,8,21,22,10,9,20,11,12,23,24/E:(1,2,3,4)(7,8)(9,10)(16,17)/rA:55cCCCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s8;s7d11;s10;;;;;;s18;s9s11s18;s14s15;s16s17;s19s21s22;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s21;s22;s24;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.0089,6.7655,0;.8631,6.2655,0;-.872,5.2604,0;0,2.0104,0;-.8721,6.2605,0;0,4.7604,0;.872,5.2604,0;-1.7396,6.7579,0;-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;1.7395,4.763,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.0111,7.2655,0;1.2946,6.5181,0;-1.3046,5.0098,0;-1.4908,7.1917,0;-1.9883,6.3242,0;-2.1733,7.0066,0;-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;2.1717,5.0142,0;

Duplicates DB01036_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01036_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01036_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01036_p0.sdf

Formula	C₂₂H₃₁NO
MW	325.49
InChIKey	OOGJQPCLVADCPB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	56
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.7
logP	5.3414
PSA	23.47
MR	104.236
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-31.35967
PM7_Total_Energy_ev	-3602.23648
PM7_Electronic_Energy_ev	-32281.60821
PM7_Dipole_Debye	1.62592
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.179
PM7_LUMO_Energy_ev	0.188
PM7_COSMO_Area_square_ang	363.4
PM7_COSMO_Volue_cubic_ang	452.46
PM7_Electron_Affinity_ev	-0.188
PM7_Ionization_Energy_ev	8.179
PM7_Energy_Gap_ev	8.367
PM7_Global_Hardness_ev	4.1835
PM7_Global_Softness_ev	0.2390343014222541
PM7_Chemical_Potential_ev	-3.9955
PM7_Electronigativity_ev	3.9955
PM7_Back_Donation_Energy_ev	-1.045875
PM7_Electrophilicity_ev	1.907974214174734
OPENEYE_Name	2-[(1~{R})-3-(diisopropylamino)-1-phenyl-propyl]-4-methyl-phenol
SMILES	c1ccc(cc1)C(c2cc(ccc2O)C)CCN(C(C)C)C(C)C
Canonical_SMILES	Cc1ccc(c(c1)[C@@H](c1ccccc1)CCN(C(C)C)C(C)C)O
InChI	1/C22H31NO/c1-16(2)23(17(3)4)14-13-20(19-9-7-6-8-10-19)21-15-18(5)11-12-22(21)24/h6-12,15-17,20,24H,13-14H2,1-5H3
InChI_3D	1S/C22H31NO/c1-16(2)23(17(3)4)14-13-20(19-9-7-6-8-10-19)21-15-18(5)11-12-22(21)24/h6-12,15-17,20,24H,13-14H2,1-5H3/t20-/m1/s1
AuxInfo	1/0/N:14,15,16,17,13,1,2,3,4,5,6,7,18,19,8,21,22,10,9,20,11,12,23,24/E:(1,2,3,4)(7,8)(9,10)(16,17)/rA:55cCCCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s8;s7d11;s10;;;;;;s18;s9s11s18;s14s15;s16s17;s19s21s22;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s21;s22;s24;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.0089,6.7655,0;.8631,6.2655,0;-.872,5.2604,0;0,2.0104,0;-.8721,6.2605,0;0,4.7604,0;.872,5.2604,0;-1.7396,6.7579,0;-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;1.7395,4.763,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.0111,7.2655,0;1.2946,6.5181,0;-1.3046,5.0098,0;-1.4908,7.1917,0;-1.9883,6.3242,0;-2.1733,7.0066,0;-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;2.1717,5.0142,0;
Duplicates	DB01036_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01036_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01036_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01036_p0.sdf