CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101284_s0_p7 (1367)

Formula C₂₃H₃₃N₂O₆

MW 433.52

InChIKey KSQCNASWXSCJTD-HDDOTFTPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 64

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 66

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.11

logP 2.5

PSA 74.06

MR 126.422

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.80826

PM7_Total_Energy_ev -5405.95969

PM7_Electronic_Energy_ev -49163.57289

PM7_Dipole_Debye 6.84362

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.951

PM7_LUMO_Energy_ev -3.432

PM7_COSMO_Area_square_ang 444.93

PM7_COSMO_Volue_cubic_ang 541.52

PM7_Electron_Affinity_ev 3.432

PM7_Ionization_Energy_ev 10.951

PM7_Energy_Gap_ev 7.519

PM7_Global_Hardness_ev 3.7595

PM7_Global_Softness_ev 0.26599281819390874

PM7_Chemical_Potential_ev -7.1915

PM7_Electronigativity_ev 7.1915

PM7_Back_Donation_Energy_ev -0.939875

PM7_Electrophilicity_ev 6.878264696103205

OPENEYE_Name (2~{S})-1-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol

SMILES c1ccc(c(c1)N2CC[NH+](CC2)CC(COc3cc(c(c(c3)OC)OC)OC)O)OC

Canonical_SMILES COc1cc(OC[C@H](C[NH+]2CCN(CC2)c2ccccc2OC)O)cc(c1OC)OC

InChI 1/C23H32N2O6/c1-27-20-8-6-5-7-19(20)25-11-9-24(10-12-25)15-17(26)16-31-18-13-21(28-2)23(30-4)22(14-18)29-3/h5-8,13-14,17,26H,9-12,15-16H2,1-4H3/p+1/fC23H33N2O6/h24H/q+1

InChI_3D 1S/C23H32N2O6/c1-27-20-8-6-5-7-19(20)25-11-9-24(10-12-25)15-17(26)16-31-18-13-21(28-2)23(30-4)22(14-18)29-3/h5-8,13-14,17,26H,9-12,15-16H2,1-4H3/p+1/t17-/m0/s1

AuxInfo 1/1/N:17,18,19,20,1,2,3,4,15,16,13,14,5,6,21,22,23,9,7,8,10,11,12,25,24,26,27,28,29,30,31/E:(2,3)(9,10)(11,12)(13,14)(21,22)(28,29)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d4s7;d5s6;s5;d6;d10s11;;;s13;s14;;;;;;;s21s22;s7s13s14;s15s16s21;s23;s8s17;s10s18;s11s19;s12s20;s9s22;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s26;s25;/rC:1.7395,-2.9977,0;.8763,-3.5027,0;1.7394,-1.9976,0;.0043,-3.0027,0;-2.0159,6.2751,0;-.3844,5.6849,0;.8674,-1.4976,0;-.0046,-1.9976,0;-1.3694,5.5122,0;-1.674,7.2204,0;-.0425,6.6301,0;-.6855,7.4026,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-1.7366,-2.0027,0;-3.3044,7.8048,0;1.2855,7.7421,0;-.9895,9.1078,0;.2231,2.2774,0;-1.0654,3.807,0;-.4211,3.0422,0;.8674,-.4976,0;.8674,1.5126,0;-1.1859,2.3979,0;-.8721,-1.5002,0;-2.3205,7.9833,0;.9425,6.8027,0;-.3453,8.343,0;-1.7096,4.5718,0;2.1732,-3.2464,0;.8785,-4.0027,0;2.172,-1.747,0;-.4272,-3.2553,0;-2.508,6.1866,0;-.0629,5.302,0;-.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;-1.4853,-2.435,0;-1.9879,-1.5704,0;-2.1689,-2.254,0;-3.2152,7.3128,0;-3.3936,8.2968,0;-3.7964,7.7156,0;.8158,7.9136,0;1.7552,7.5706,0;1.457,8.2118,0;-.6071,9.4299,0;-1.3719,8.7857,0;-1.3117,9.4902,0;.6055,2.5995,0;-.1593,1.9553,0;-1.4478,3.4849,0;-.683,4.1291,0;-.0387,3.3643,0;-1.0982,1.9057,0;1.1895,1.895,0;

Duplicates CHEMBL101284_s0_p7;CHEMBL545731_m2_s0_p7;CHEMBL3989561_m2_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101284_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101284_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101284_s0_p7.sdf

Formula	C₂₃H₃₃N₂O₆
MW	433.52
InChIKey	KSQCNASWXSCJTD-HDDOTFTPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	64
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	66
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.11
logP	2.5
PSA	74.06
MR	126.422
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.80826
PM7_Total_Energy_ev	-5405.95969
PM7_Electronic_Energy_ev	-49163.57289
PM7_Dipole_Debye	6.84362
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.951
PM7_LUMO_Energy_ev	-3.432
PM7_COSMO_Area_square_ang	444.93
PM7_COSMO_Volue_cubic_ang	541.52
PM7_Electron_Affinity_ev	3.432
PM7_Ionization_Energy_ev	10.951
PM7_Energy_Gap_ev	7.519
PM7_Global_Hardness_ev	3.7595
PM7_Global_Softness_ev	0.26599281819390874
PM7_Chemical_Potential_ev	-7.1915
PM7_Electronigativity_ev	7.1915
PM7_Back_Donation_Energy_ev	-0.939875
PM7_Electrophilicity_ev	6.878264696103205
OPENEYE_Name	(2~{S})-1-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol
SMILES	c1ccc(c(c1)N2CC[NH+](CC2)CC(COc3cc(c(c(c3)OC)OC)OC)O)OC
Canonical_SMILES	COc1cc(OC[C@H](C[NH+]2CCN(CC2)c2ccccc2OC)O)cc(c1OC)OC
InChI	1/C23H32N2O6/c1-27-20-8-6-5-7-19(20)25-11-9-24(10-12-25)15-17(26)16-31-18-13-21(28-2)23(30-4)22(14-18)29-3/h5-8,13-14,17,26H,9-12,15-16H2,1-4H3/p+1/fC23H33N2O6/h24H/q+1
InChI_3D	1S/C23H32N2O6/c1-27-20-8-6-5-7-19(20)25-11-9-24(10-12-25)15-17(26)16-31-18-13-21(28-2)23(30-4)22(14-18)29-3/h5-8,13-14,17,26H,9-12,15-16H2,1-4H3/p+1/t17-/m0/s1
AuxInfo	1/1/N:17,18,19,20,1,2,3,4,15,16,13,14,5,6,21,22,23,9,7,8,10,11,12,25,24,26,27,28,29,30,31/E:(2,3)(9,10)(11,12)(13,14)(21,22)(28,29)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d4s7;d5s6;s5;d6;d10s11;;;s13;s14;;;;;;;s21s22;s7s13s14;s15s16s21;s23;s8s17;s10s18;s11s19;s12s20;s9s22;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s26;s25;/rC:1.7395,-2.9977,0;.8763,-3.5027,0;1.7394,-1.9976,0;.0043,-3.0027,0;-2.0159,6.2751,0;-.3844,5.6849,0;.8674,-1.4976,0;-.0046,-1.9976,0;-1.3694,5.5122,0;-1.674,7.2204,0;-.0425,6.6301,0;-.6855,7.4026,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-1.7366,-2.0027,0;-3.3044,7.8048,0;1.2855,7.7421,0;-.9895,9.1078,0;.2231,2.2774,0;-1.0654,3.807,0;-.4211,3.0422,0;.8674,-.4976,0;.8674,1.5126,0;-1.1859,2.3979,0;-.8721,-1.5002,0;-2.3205,7.9833,0;.9425,6.8027,0;-.3453,8.343,0;-1.7096,4.5718,0;2.1732,-3.2464,0;.8785,-4.0027,0;2.172,-1.747,0;-.4272,-3.2553,0;-2.508,6.1866,0;-.0629,5.302,0;-.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;-1.4853,-2.435,0;-1.9879,-1.5704,0;-2.1689,-2.254,0;-3.2152,7.3128,0;-3.3936,8.2968,0;-3.7964,7.7156,0;.8158,7.9136,0;1.7552,7.5706,0;1.457,8.2118,0;-.6071,9.4299,0;-1.3719,8.7857,0;-1.3117,9.4902,0;.6055,2.5995,0;-.1593,1.9553,0;-1.4478,3.4849,0;-.683,4.1291,0;-.0387,3.3643,0;-1.0982,1.9057,0;1.1895,1.895,0;
Duplicates	CHEMBL101284_s0_p7;CHEMBL545731_m2_s0_p7;CHEMBL3989561_m2_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101284_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101284_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101284_s0_p7.sdf