CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31680_m1_s0_p0 (9667)

Formula C₂₁H₂₉ClN₂O₂

MW 376.93

InChIKey ZQDWXGKKHFNSQK-BHGHCPERNA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 55

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 9

Unbranched_Chain 6

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.97

logP 3.3601

PSA 38.34

MR 115.041

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 316.68551

PM7_Total_Energy_ev -4183.91358

PM7_Electronic_Energy_ev -36397.79785

PM7_Dipole_Debye 17.75413

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.487

PM7_LUMO_Energy_ev -7.337

PM7_COSMO_Area_square_ang 396.16

PM7_COSMO_Volue_cubic_ang 476.5

PM7_Electron_Affinity_ev 7.337

PM7_Ionization_Energy_ev 14.487

PM7_Energy_Gap_ev 7.15

PM7_Global_Hardness_ev 3.575

PM7_Global_Softness_ev 0.27972027972027974

PM7_Chemical_Potential_ev -10.912

PM7_Electronigativity_ev 10.912

PM7_Back_Donation_Energy_ev -0.89375

PM7_Electrophilicity_ev 16.653390769230768

OPENEYE_Name 2-[2-[4-[(~{R})-(4-chlorophenyl)-phenyl-methyl]piperazine-1,4-diium-1-yl]ethoxy]ethanol

SMILES c1ccc(cc1)C(c2ccc(cc2)Cl)[NH+]3CC[NH+](CC3)CCOCCO

Canonical_SMILES OCCOCC[N@@H+]1CC[N@H+](CC1)[C@@H](c1ccc(cc1)Cl)c1ccccc1

InChI 1/C21H27ClN2O2/c22-20-8-6-19(7-9-20)21(18-4-2-1-3-5-18)24-12-10-23(11-13-24)14-16-26-17-15-25/h1-9,21,25H,10-17H2/p+2/fC21H29ClN2O2/h23-24H/q+2

InChI_3D 1S/C21H27ClN2O2/c22-20-8-6-19(7-9-20)21(18-4-2-1-3-5-18)24-12-10-23(11-13-24)14-16-26-17-15-25/h1-9,21,25H,10-17H2/p+2/t21-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,13,14,15,16,17,19,18,20,10,11,12,21,26,22,23,24,25/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCN+N+OOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;s13;s14;;s17;;s19;s10s11;s13s14s17;s15s16s21;s19;s18s20;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;/rC:-2.6827,5.727,0;-1.6988,5.9054,0;-3.0257,4.7876,0;-1.0511,5.1366,0;-2.3781,4.0188,0;.8999,4.9625,0;2.0177,3.6355,0;1.6687,5.6101,0;2.7865,4.2831,0;-1.3875,4.1894,0;1.0784,3.9785,0;2.6159,5.2737,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;1.991,-1.8392,0;2.6331,-2.6059,0;4.5594,-4.9058,0;3.9173,-4.1391,0;-.2601,2.851,0;.8674,-.4976,0;.8674,1.5126,0;5.2014,-5.6724,0;3.2752,-3.3725,0;3.3807,5.918,0;-3.0049,6.1094,0;-1.5293,6.3758,0;-3.5181,4.7005,0;-.5592,5.2258,0;-2.5496,3.5491,0;.4295,5.1319,0;2.1048,3.1432,0;1.5795,6.102,0;3.2562,4.1116,0;-.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;1.6077,-2.1603,0;2.3744,-1.5182,0;3.0164,-2.2848,0;2.2498,-2.9269,0;4.9427,-4.5847,0;4.176,-5.2268,0;3.534,-4.4602,0;4.3006,-3.8181,0;-.6425,2.5289,0;.5464,-.8809,0;1.1895,1.895,0;5.6939,-5.586,0;

Duplicates ChEBI31680_m1_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31680_m1_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31680_m1_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31680_m1_s0_p0.sdf

Formula	C₂₁H₂₉ClN₂O₂
MW	376.93
InChIKey	ZQDWXGKKHFNSQK-BHGHCPERNA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	55
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	9
Unbranched_Chain	6
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.97
logP	3.3601
PSA	38.34
MR	115.041
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	316.68551
PM7_Total_Energy_ev	-4183.91358
PM7_Electronic_Energy_ev	-36397.79785
PM7_Dipole_Debye	17.75413
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.487
PM7_LUMO_Energy_ev	-7.337
PM7_COSMO_Area_square_ang	396.16
PM7_COSMO_Volue_cubic_ang	476.5
PM7_Electron_Affinity_ev	7.337
PM7_Ionization_Energy_ev	14.487
PM7_Energy_Gap_ev	7.15
PM7_Global_Hardness_ev	3.575
PM7_Global_Softness_ev	0.27972027972027974
PM7_Chemical_Potential_ev	-10.912
PM7_Electronigativity_ev	10.912
PM7_Back_Donation_Energy_ev	-0.89375
PM7_Electrophilicity_ev	16.653390769230768
OPENEYE_Name	2-[2-[4-[(~{R})-(4-chlorophenyl)-phenyl-methyl]piperazine-1,4-diium-1-yl]ethoxy]ethanol
SMILES	c1ccc(cc1)C(c2ccc(cc2)Cl)[NH+]3CC[NH+](CC3)CCOCCO
Canonical_SMILES	OCCOCC[N@@H+]1CC[N@H+](CC1)[C@@H](c1ccc(cc1)Cl)c1ccccc1
InChI	1/C21H27ClN2O2/c22-20-8-6-19(7-9-20)21(18-4-2-1-3-5-18)24-12-10-23(11-13-24)14-16-26-17-15-25/h1-9,21,25H,10-17H2/p+2/fC21H29ClN2O2/h23-24H/q+2
InChI_3D	1S/C21H27ClN2O2/c22-20-8-6-19(7-9-20)21(18-4-2-1-3-5-18)24-12-10-23(11-13-24)14-16-26-17-15-25/h1-9,21,25H,10-17H2/p+2/t21-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,13,14,15,16,17,19,18,20,10,11,12,21,26,22,23,24,25/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCN+N+OOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;s13;s14;;s17;;s19;s10s11;s13s14s17;s15s16s21;s19;s18s20;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;/rC:-2.6827,5.727,0;-1.6988,5.9054,0;-3.0257,4.7876,0;-1.0511,5.1366,0;-2.3781,4.0188,0;.8999,4.9625,0;2.0177,3.6355,0;1.6687,5.6101,0;2.7865,4.2831,0;-1.3875,4.1894,0;1.0784,3.9785,0;2.6159,5.2737,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;1.991,-1.8392,0;2.6331,-2.6059,0;4.5594,-4.9058,0;3.9173,-4.1391,0;-.2601,2.851,0;.8674,-.4976,0;.8674,1.5126,0;5.2014,-5.6724,0;3.2752,-3.3725,0;3.3807,5.918,0;-3.0049,6.1094,0;-1.5293,6.3758,0;-3.5181,4.7005,0;-.5592,5.2258,0;-2.5496,3.5491,0;.4295,5.1319,0;2.1048,3.1432,0;1.5795,6.102,0;3.2562,4.1116,0;-.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;1.6077,-2.1603,0;2.3744,-1.5182,0;3.0164,-2.2848,0;2.2498,-2.9269,0;4.9427,-4.5847,0;4.176,-5.2268,0;3.534,-4.4602,0;4.3006,-3.8181,0;-.6425,2.5289,0;.5464,-.8809,0;1.1895,1.895,0;5.6939,-5.586,0;
Duplicates	ChEBI31680_m1_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31680_m1_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31680_m1_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31680_m1_s0_p0.sdf