CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12188_p0 (9930)

Formula C₂₂H₂₇ClN₂

MW 354.92

InChIKey BYPMJBXPNZMNQD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.13

logP 4.8185

PSA 6.48

MR 113.759

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 40.91158

PM7_Total_Energy_ev -3705.42244

PM7_Electronic_Energy_ev -32454.66696

PM7_Dipole_Debye 2.79872

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.567

PM7_LUMO_Energy_ev -0.141

PM7_COSMO_Area_square_ang 372.35

PM7_COSMO_Volue_cubic_ang 447.19

PM7_Electron_Affinity_ev 0.141

PM7_Ionization_Energy_ev 8.567

PM7_Energy_Gap_ev 8.426

PM7_Global_Hardness_ev 4.213

PM7_Global_Softness_ev 0.23736055067647757

PM7_Chemical_Potential_ev -4.354

PM7_Electronigativity_ev 4.354

PM7_Back_Donation_Energy_ev -1.05325

PM7_Electrophilicity_ev 2.2498594825539997

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

SMILES c1ccc(cc1)C2c3ccc(cc3C(C2)N4CCN(C(C4)(C)C)C)Cl

Canonical_SMILES Clc1ccc2c(c1)[C@@H](C[C@H]2c1ccccc1)N1CCN(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

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/t19-,21+/m0/s1

AuxInfo 1/0/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)/rA:52cCCCCCCCCCCCCCCCCCCCCCCNNClHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;.8674,3.2626,0;.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;.3674,3.2626,0;1.3674,3.2626,0;.8674,3.7626,0;

Duplicates DB12188_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12188_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12188_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12188_p0.sdf

Formula	C₂₂H₂₇ClN₂
MW	354.92
InChIKey	BYPMJBXPNZMNQD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.13
logP	4.8185
PSA	6.48
MR	113.759
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	40.91158
PM7_Total_Energy_ev	-3705.42244
PM7_Electronic_Energy_ev	-32454.66696
PM7_Dipole_Debye	2.79872
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.567
PM7_LUMO_Energy_ev	-0.141
PM7_COSMO_Area_square_ang	372.35
PM7_COSMO_Volue_cubic_ang	447.19
PM7_Electron_Affinity_ev	0.141
PM7_Ionization_Energy_ev	8.567
PM7_Energy_Gap_ev	8.426
PM7_Global_Hardness_ev	4.213
PM7_Global_Softness_ev	0.23736055067647757
PM7_Chemical_Potential_ev	-4.354
PM7_Electronigativity_ev	4.354
PM7_Back_Donation_Energy_ev	-1.05325
PM7_Electrophilicity_ev	2.2498594825539997
OPENEYE_Name	(1~{S},4~{S})-4-[(1~{R},3~{S})-6-chloro-3-phenyl-indan-1-yl]-1,2,2-trimethyl-piperazine
SMILES	c1ccc(cc1)C2c3ccc(cc3C(C2)N4CCN(C(C4)(C)C)C)Cl
Canonical_SMILES	Clc1ccc2c(c1)[C@@H](C[C@H]2c1ccccc1)N1CCN(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
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/t19-,21+/m0/s1
AuxInfo	1/0/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)/rA:52cCCCCCCCCCCCCCCCCCCCCCCNNClHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;.8674,3.2626,0;.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;.3674,3.2626,0;1.3674,3.2626,0;.8674,3.7626,0;
Duplicates	DB12188_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12188_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12188_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12188_p0.sdf