CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12188_p7 (9931)

Formula C₂₂H₂₈ClN₂

MW 355.93

InChIKey BYPMJBXPNZMNQD-VTEKQOPRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.13

logP 5.0327

PSA 7.68

MR 114.722

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 178.74759

PM7_Total_Energy_ev -3712.76206

PM7_Electronic_Energy_ev -32889.26647

PM7_Dipole_Debye 19.42222

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.458

PM7_LUMO_Energy_ev -3.651

PM7_COSMO_Area_square_ang 373.34

PM7_COSMO_Volue_cubic_ang 451.91

PM7_Electron_Affinity_ev 3.651

PM7_Ionization_Energy_ev 11.458

PM7_Energy_Gap_ev 7.807

PM7_Global_Hardness_ev 3.9035

PM7_Global_Softness_ev 0.2561803509670808

PM7_Chemical_Potential_ev -7.5545

PM7_Electronigativity_ev 7.5545

PM7_Back_Donation_Energy_ev -0.975875

PM7_Electrophilicity_ev 7.310166549250672

OPENEYE_Name (1~{S},4~{S})-4-[(1~{R},3~{S})-6-chloro-3-phenyl-indan-1-yl]-1,2,2-trimethyl-piperazin-1-ium

SMILES c1ccc(cc1)C2c3ccc(cc3C(C2)N4CC[NH+](C(C4)(C)C)C)Cl

Canonical_SMILES Clc1ccc2c(c1)[C@@H](C[C@H]2c1ccccc1)N1CC[N@@H+](C(C1)(C)C)C

InChI 1/C22H27ClN2/c1-22(2)15-25(12-11-24(22)3)21-14-19(16-7-5-4-6-8-16)18-10-9-17(23)13-20(18)21/h4-10,13,19,21H,11-12,14-15H2,1-3H3/p+1/fC22H28ClN2/h24H/q+1

InChI_3D 1S/C22H27ClN2/c1-22(2)15-25(12-11-24(22)3)21-14-19(16-7-5-4-6-8-16)18-10-9-17(23)13-20(18)21/h4-10,13,19,21H,11-12,14-15H2,1-3H3/p+1/t19-,21+/m0/s1

AuxInfo 1/1/N:20,21,22,1,2,3,4,5,7,6,15,14,8,13,16,9,12,10,17,11,18,19,25,24,23/E:(1,2)(5,6)(7,8)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCNN+ClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6;s8d10;s7d8;;;s14;;s9s10s13;s11s13;s16;s19;s19;;s14s16s18;s15s19s22;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s24;/rC:-3.8004,-1.1823,0;-2.9358,-.6798,0;-3.8032,-2.1824,0;-2.0653,-1.1823,0;-2.9327,-2.6849,0;.1988,-4.742,0;1.0726,-5.2397,0;1.9408,-3.7361,0;-2.0593,-2.1874,0;.2046,-3.7363,0;1.0767,-3.2327,0;1.9437,-4.7368,0;-.1342,-2.1423,0;;0,1.0051,0;1.7348,0,0;-.5437,-3.0624,0;.8674,-2.2476,0;1.7348,1.0051,0;2.3397,2.6472,0;3.4576,.6979,0;-.2601,2.851,0;.8674,-.4976,0;.8674,1.5126,0;2.8104,-5.2355,0;-4.2334,-.9324,0;-2.9366,-.1798,0;-4.2366,-2.4318,0;-1.633,-.931,0;-2.9341,-3.1849,0;-.2342,-4.992,0;1.0741,-5.7397,0;2.374,-3.4863,0;-.6098,-1.9879,0;-.0303,-1.6533,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.9173,0;-.1728,1.4743,0;2.2273,.0864,0;1.9049,-.4702,0;-.8376,-3.4668,0;1.3647,-2.1953,0;1.8705,2.8201,0;2.8089,2.4744,0;2.5125,3.1164,0;3.5454,1.1901,0;3.3699,.2057,0;3.9499,.6101,0;.1223,3.1731,0;-.6425,2.5289,0;-.5822,3.2334,0;1.1895,1.895,0;

Duplicates DB12188_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12188_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12188_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12188_p7.sdf

Formula	C₂₂H₂₈ClN₂
MW	355.93
InChIKey	BYPMJBXPNZMNQD-VTEKQOPRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.13
logP	5.0327
PSA	7.68
MR	114.722
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	178.74759
PM7_Total_Energy_ev	-3712.76206
PM7_Electronic_Energy_ev	-32889.26647
PM7_Dipole_Debye	19.42222
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.458
PM7_LUMO_Energy_ev	-3.651
PM7_COSMO_Area_square_ang	373.34
PM7_COSMO_Volue_cubic_ang	451.91
PM7_Electron_Affinity_ev	3.651
PM7_Ionization_Energy_ev	11.458
PM7_Energy_Gap_ev	7.807
PM7_Global_Hardness_ev	3.9035
PM7_Global_Softness_ev	0.2561803509670808
PM7_Chemical_Potential_ev	-7.5545
PM7_Electronigativity_ev	7.5545
PM7_Back_Donation_Energy_ev	-0.975875
PM7_Electrophilicity_ev	7.310166549250672
OPENEYE_Name	(1~{S},4~{S})-4-[(1~{R},3~{S})-6-chloro-3-phenyl-indan-1-yl]-1,2,2-trimethyl-piperazin-1-ium
SMILES	c1ccc(cc1)C2c3ccc(cc3C(C2)N4CC[NH+](C(C4)(C)C)C)Cl
Canonical_SMILES	Clc1ccc2c(c1)[C@@H](C[C@H]2c1ccccc1)N1CC[N@@H+](C(C1)(C)C)C
InChI	1/C22H27ClN2/c1-22(2)15-25(12-11-24(22)3)21-14-19(16-7-5-4-6-8-16)18-10-9-17(23)13-20(18)21/h4-10,13,19,21H,11-12,14-15H2,1-3H3/p+1/fC22H28ClN2/h24H/q+1
InChI_3D	1S/C22H27ClN2/c1-22(2)15-25(12-11-24(22)3)21-14-19(16-7-5-4-6-8-16)18-10-9-17(23)13-20(18)21/h4-10,13,19,21H,11-12,14-15H2,1-3H3/p+1/t19-,21+/m0/s1
AuxInfo	1/1/N:20,21,22,1,2,3,4,5,7,6,15,14,8,13,16,9,12,10,17,11,18,19,25,24,23/E:(1,2)(5,6)(7,8)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCNN+ClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6;s8d10;s7d8;;;s14;;s9s10s13;s11s13;s16;s19;s19;;s14s16s18;s15s19s22;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s24;/rC:-3.8004,-1.1823,0;-2.9358,-.6798,0;-3.8032,-2.1824,0;-2.0653,-1.1823,0;-2.9327,-2.6849,0;.1988,-4.742,0;1.0726,-5.2397,0;1.9408,-3.7361,0;-2.0593,-2.1874,0;.2046,-3.7363,0;1.0767,-3.2327,0;1.9437,-4.7368,0;-.1342,-2.1423,0;;0,1.0051,0;1.7348,0,0;-.5437,-3.0624,0;.8674,-2.2476,0;1.7348,1.0051,0;2.3397,2.6472,0;3.4576,.6979,0;-.2601,2.851,0;.8674,-.4976,0;.8674,1.5126,0;2.8104,-5.2355,0;-4.2334,-.9324,0;-2.9366,-.1798,0;-4.2366,-2.4318,0;-1.633,-.931,0;-2.9341,-3.1849,0;-.2342,-4.992,0;1.0741,-5.7397,0;2.374,-3.4863,0;-.6098,-1.9879,0;-.0303,-1.6533,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.9173,0;-.1728,1.4743,0;2.2273,.0864,0;1.9049,-.4702,0;-.8376,-3.4668,0;1.3647,-2.1953,0;1.8705,2.8201,0;2.8089,2.4744,0;2.5125,3.1164,0;3.5454,1.1901,0;3.3699,.2057,0;3.9499,.6101,0;.1223,3.1731,0;-.6425,2.5289,0;-.5822,3.2334,0;1.1895,1.895,0;
Duplicates	DB12188_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12188_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12188_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12188_p7.sdf