CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13395_s0_p7 (11136)

Formula C₂₂H₃₁N₂O₂

MW 355.5

InChIKey QSRHLIUOSXVKTG-BBQNMCCZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.76

logP 3.2054

PSA 37.14

MR 113.876

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 105.92498

PM7_Total_Energy_ev -4076.4968

PM7_Electronic_Energy_ev -33975.45907

PM7_Dipole_Debye 10.57821

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.473

PM7_LUMO_Energy_ev -3.584

PM7_COSMO_Area_square_ang 409.93

PM7_COSMO_Volue_cubic_ang 472.01

PM7_Electron_Affinity_ev 3.584

PM7_Ionization_Energy_ev 11.473

PM7_Energy_Gap_ev 7.889

PM7_Global_Hardness_ev 3.9445

PM7_Global_Softness_ev 0.25351755609075927

PM7_Chemical_Potential_ev -7.5285

PM7_Electronigativity_ev 7.5285

PM7_Back_Donation_Energy_ev -0.986125

PM7_Electrophilicity_ev 7.184473602484472

OPENEYE_Name (1~{S})-3-[4-[(2~{R})-2-methoxy-2-phenyl-ethyl]piperazin-4-ium-1-yl]-1-phenyl-propan-1-ol

SMILES c1ccc(cc1)C(CCN2CC[NH+](CC2)CC(c3ccccc3)OC)O

Canonical_SMILES CO[C@H](c1ccccc1)C[N@@H+]1CCN(CC1)CC[C@@H](c1ccccc1)O

InChI 1/C22H30N2O2/c1-26-22(20-10-6-3-7-11-20)18-24-16-14-23(15-17-24)13-12-21(25)19-8-4-2-5-9-19/h2-11,21-22,25H,12-18H2,1H3/p+1/fC22H31N2O2/h24H/q+1

InChI_3D 1S/C22H30N2O2/c1-26-22(20-10-6-3-7-11-20)18-24-16-14-23(15-17-24)13-12-21(25)19-8-4-2-5-9-19/h2-11,21-22,25H,12-18H2,1H3/p+1/t21-,22-/m0/s1

AuxInfo 1/1/N:17,1,2,3,4,5,6,7,8,9,10,18,19,13,14,15,16,20,11,12,21,22,23,24,25,26/E:(4,5)(6,7)(8,9)(10,11)(14,15)(16,17)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s13;s14;;;s18;;s11s18;s12s20;s13s14s19;s15s16s20;s21;s17s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s25;s24;/rC:.8674,-6.508,0;-2.8438,5.9182,0;-.0001,-6.0105,0;1.7349,-6.0105,0;-1.8598,6.0966,0;-3.1868,4.9788,0;-.0001,-5.0053,0;1.7349,-5.0053,0;-1.2122,5.3278,0;-2.5391,4.21,0;.8674,-4.4976,0;-1.5486,4.3806,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.6253,4.9043,0;.8674,-2.4976,0;.8674,-1.4976,0;-.2601,2.851,0;.8674,-3.4976,0;-.9043,3.6158,0;.8674,-.4976,0;.8674,1.5126,0;-.1326,-3.4976,0;-.1395,4.2601,0;.8674,-7.008,0;-3.1659,6.3006,0;-.4328,-6.2611,0;2.1675,-6.2611,0;-1.6904,6.567,0;-3.6791,4.8917,0;-.4338,-4.7566,0;2.1686,-4.7566,0;-.7202,5.417,0;-2.7106,3.7403,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;.3032,5.2867,0;.9474,4.5219,0;1.0077,5.2265,0;1.3674,-2.4976,0;.3674,-2.4976,0;.3674,-1.4976,0;1.3674,-1.4976,0;.1223,3.1731,0;-.6425,2.5289,0;1.3674,-3.4976,0;-1.2867,3.2937,0;-.3826,-3.0646,0;1.1895,1.895,0;

Duplicates DB13395_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13395_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13395_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13395_s0_p7.sdf

Formula	C₂₂H₃₁N₂O₂
MW	355.5
InChIKey	QSRHLIUOSXVKTG-BBQNMCCZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.76
logP	3.2054
PSA	37.14
MR	113.876
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	105.92498
PM7_Total_Energy_ev	-4076.4968
PM7_Electronic_Energy_ev	-33975.45907
PM7_Dipole_Debye	10.57821
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.473
PM7_LUMO_Energy_ev	-3.584
PM7_COSMO_Area_square_ang	409.93
PM7_COSMO_Volue_cubic_ang	472.01
PM7_Electron_Affinity_ev	3.584
PM7_Ionization_Energy_ev	11.473
PM7_Energy_Gap_ev	7.889
PM7_Global_Hardness_ev	3.9445
PM7_Global_Softness_ev	0.25351755609075927
PM7_Chemical_Potential_ev	-7.5285
PM7_Electronigativity_ev	7.5285
PM7_Back_Donation_Energy_ev	-0.986125
PM7_Electrophilicity_ev	7.184473602484472
OPENEYE_Name	(1~{S})-3-[4-[(2~{R})-2-methoxy-2-phenyl-ethyl]piperazin-4-ium-1-yl]-1-phenyl-propan-1-ol
SMILES	c1ccc(cc1)C(CCN2CC[NH+](CC2)CC(c3ccccc3)OC)O
Canonical_SMILES	CO[C@H](c1ccccc1)C[N@@H+]1CCN(CC1)CC[C@@H](c1ccccc1)O
InChI	1/C22H30N2O2/c1-26-22(20-10-6-3-7-11-20)18-24-16-14-23(15-17-24)13-12-21(25)19-8-4-2-5-9-19/h2-11,21-22,25H,12-18H2,1H3/p+1/fC22H31N2O2/h24H/q+1
InChI_3D	1S/C22H30N2O2/c1-26-22(20-10-6-3-7-11-20)18-24-16-14-23(15-17-24)13-12-21(25)19-8-4-2-5-9-19/h2-11,21-22,25H,12-18H2,1H3/p+1/t21-,22-/m0/s1
AuxInfo	1/1/N:17,1,2,3,4,5,6,7,8,9,10,18,19,13,14,15,16,20,11,12,21,22,23,24,25,26/E:(4,5)(6,7)(8,9)(10,11)(14,15)(16,17)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s13;s14;;;s18;;s11s18;s12s20;s13s14s19;s15s16s20;s21;s17s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s25;s24;/rC:.8674,-6.508,0;-2.8438,5.9182,0;-.0001,-6.0105,0;1.7349,-6.0105,0;-1.8598,6.0966,0;-3.1868,4.9788,0;-.0001,-5.0053,0;1.7349,-5.0053,0;-1.2122,5.3278,0;-2.5391,4.21,0;.8674,-4.4976,0;-1.5486,4.3806,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.6253,4.9043,0;.8674,-2.4976,0;.8674,-1.4976,0;-.2601,2.851,0;.8674,-3.4976,0;-.9043,3.6158,0;.8674,-.4976,0;.8674,1.5126,0;-.1326,-3.4976,0;-.1395,4.2601,0;.8674,-7.008,0;-3.1659,6.3006,0;-.4328,-6.2611,0;2.1675,-6.2611,0;-1.6904,6.567,0;-3.6791,4.8917,0;-.4338,-4.7566,0;2.1686,-4.7566,0;-.7202,5.417,0;-2.7106,3.7403,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;.3032,5.2867,0;.9474,4.5219,0;1.0077,5.2265,0;1.3674,-2.4976,0;.3674,-2.4976,0;.3674,-1.4976,0;1.3674,-1.4976,0;.1223,3.1731,0;-.6425,2.5289,0;1.3674,-3.4976,0;-1.2867,3.2937,0;-.3826,-3.0646,0;1.1895,1.895,0;
Duplicates	DB13395_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13395_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13395_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13395_s0_p7.sdf