CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105317_p7 (5516)

Formula C₂₃H₃₀N₃O₂

MW 380.51

InChIKey DSNCXRXGMZSRBV-YNSJPFLVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.6

logP 2.9456

PSA 37.22

MR 123.735

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 117.93365

PM7_Total_Energy_ev -4372.30855

PM7_Electronic_Energy_ev -37092.37568

PM7_Dipole_Debye 4.23698

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.996

PM7_LUMO_Energy_ev -3.687

PM7_COSMO_Area_square_ang 420.09

PM7_COSMO_Volue_cubic_ang 481.05

PM7_Electron_Affinity_ev 3.687

PM7_Ionization_Energy_ev 10.996

PM7_Energy_Gap_ev 7.309

PM7_Global_Hardness_ev 3.6545

PM7_Global_Softness_ev 0.27363524421945545

PM7_Chemical_Potential_ev -7.3415

PM7_Electronigativity_ev 7.3415

PM7_Back_Donation_Energy_ev -0.913625

PM7_Electrophilicity_ev 7.374144513613353

OPENEYE_Name 2-[4-[(4-methoxyphenyl)methyl]piperazin-1-ium-1-yl]-1-[(2~{R})-2-methylindolin-1-yl]ethanone

SMILES c1ccc2c(c1)CC(N2C(=O)C[NH+]3CCN(CC3)Cc4ccc(cc4)OC)C

Canonical_SMILES COc1ccc(cc1)CN1CC[NH+](CC1)CC(=O)N1[C@H](C)Cc2c1cccc2

InChI 1/C23H29N3O2/c1-18-15-20-5-3-4-6-22(20)26(18)23(27)17-25-13-11-24(12-14-25)16-19-7-9-21(28-2)10-8-19/h3-10,18H,11-17H2,1-2H3/p+1/fC23H30N3O2/h25H/q+1

InChI_3D 1S/C23H29N3O2/c1-18-15-20-5-3-4-6-22(20)26(18)23(27)17-25-13-11-24(12-14-25)16-19-7-9-21(28-2)10-8-19/h3-10,18H,11-17H2,1-2H3/p+1/t18-/m1/s1

AuxInfo 1/1/N:20,21,1,2,3,6,4,5,7,8,15,16,17,18,14,22,23,19,10,9,12,11,13,25,26,24,27,28/E:(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;d6s9;s7d8;;s9;;;s15;s16;s14;s19;;s10;s13;s11s13s19;s15s16s22;s17s18s23;d13;s12s21;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s26;/rC:;0,1.0058,0;.868,-.4978,0;.3787,9.5015,0;2.1128,9.5587,0;.868,1.5138,0;.3455,10.5062,0;2.0796,10.5634,0;1.736,-.0012,0;1.2621,9.0329,0;1.736,1.0058,0;1.1958,11.0422,0;3.2346,2.9813,0;2.6938,-.3125,0;2.2115,6.5653,0;.4776,6.508,0;2.2446,5.5607,0;.5108,5.5035,0;3.2858,.5023,0;4.0289,1.1715,0;.2808,12.5128,0;1.2951,8.0334,0;2.5654,3.7244,0;2.6938,1.3169,0;1.3281,7.034,0;1.3944,5.0249,0;4.2127,3.1892,0;1.1628,12.0417,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;-.0454,9.2367,0;2.5534,9.3225,0;.868,2.0138,0;-.0962,10.7404,0;2.5049,10.8263,0;3.1268,-.5625,0;2.4904,-.7693,0;2.366,7.0408,0;2.7065,6.4952,0;-.0118,6.4055,0;.292,6.9723,0;2.7337,5.6647,0;2.4328,5.0975,0;.3535,5.0289,0;.0159,5.575,0;3.6574,.1677,0;4.3635,.7999,0;3.6943,1.543,0;4.4004,1.5061,0;.0452,12.0718,0;.5164,12.9538,0;-.1602,12.7484,0;.7954,8.0169,0;1.7949,8.0499,0;2.1939,3.3898,0;2.937,4.059,0;1.0851,4.6321,0;

Duplicates CHEMBL105317_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105317_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105317_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105317_p7.sdf

Formula	C₂₃H₃₀N₃O₂
MW	380.51
InChIKey	DSNCXRXGMZSRBV-YNSJPFLVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.6
logP	2.9456
PSA	37.22
MR	123.735
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	117.93365
PM7_Total_Energy_ev	-4372.30855
PM7_Electronic_Energy_ev	-37092.37568
PM7_Dipole_Debye	4.23698
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.996
PM7_LUMO_Energy_ev	-3.687
PM7_COSMO_Area_square_ang	420.09
PM7_COSMO_Volue_cubic_ang	481.05
PM7_Electron_Affinity_ev	3.687
PM7_Ionization_Energy_ev	10.996
PM7_Energy_Gap_ev	7.309
PM7_Global_Hardness_ev	3.6545
PM7_Global_Softness_ev	0.27363524421945545
PM7_Chemical_Potential_ev	-7.3415
PM7_Electronigativity_ev	7.3415
PM7_Back_Donation_Energy_ev	-0.913625
PM7_Electrophilicity_ev	7.374144513613353
OPENEYE_Name	2-[4-[(4-methoxyphenyl)methyl]piperazin-1-ium-1-yl]-1-[(2~{R})-2-methylindolin-1-yl]ethanone
SMILES	c1ccc2c(c1)CC(N2C(=O)C[NH+]3CCN(CC3)Cc4ccc(cc4)OC)C
Canonical_SMILES	COc1ccc(cc1)CN1CC[NH+](CC1)CC(=O)N1[C@H](C)Cc2c1cccc2
InChI	1/C23H29N3O2/c1-18-15-20-5-3-4-6-22(20)26(18)23(27)17-25-13-11-24(12-14-25)16-19-7-9-21(28-2)10-8-19/h3-10,18H,11-17H2,1-2H3/p+1/fC23H30N3O2/h25H/q+1
InChI_3D	1S/C23H29N3O2/c1-18-15-20-5-3-4-6-22(20)26(18)23(27)17-25-13-11-24(12-14-25)16-19-7-9-21(28-2)10-8-19/h3-10,18H,11-17H2,1-2H3/p+1/t18-/m1/s1
AuxInfo	1/1/N:20,21,1,2,3,6,4,5,7,8,15,16,17,18,14,22,23,19,10,9,12,11,13,25,26,24,27,28/E:(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;d6s9;s7d8;;s9;;;s15;s16;s14;s19;;s10;s13;s11s13s19;s15s16s22;s17s18s23;d13;s12s21;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s26;/rC:;0,1.0058,0;.868,-.4978,0;.3787,9.5015,0;2.1128,9.5587,0;.868,1.5138,0;.3455,10.5062,0;2.0796,10.5634,0;1.736,-.0012,0;1.2621,9.0329,0;1.736,1.0058,0;1.1958,11.0422,0;3.2346,2.9813,0;2.6938,-.3125,0;2.2115,6.5653,0;.4776,6.508,0;2.2446,5.5607,0;.5108,5.5035,0;3.2858,.5023,0;4.0289,1.1715,0;.2808,12.5128,0;1.2951,8.0334,0;2.5654,3.7244,0;2.6938,1.3169,0;1.3281,7.034,0;1.3944,5.0249,0;4.2127,3.1892,0;1.1628,12.0417,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;-.0454,9.2367,0;2.5534,9.3225,0;.868,2.0138,0;-.0962,10.7404,0;2.5049,10.8263,0;3.1268,-.5625,0;2.4904,-.7693,0;2.366,7.0408,0;2.7065,6.4952,0;-.0118,6.4055,0;.292,6.9723,0;2.7337,5.6647,0;2.4328,5.0975,0;.3535,5.0289,0;.0159,5.575,0;3.6574,.1677,0;4.3635,.7999,0;3.6943,1.543,0;4.4004,1.5061,0;.0452,12.0718,0;.5164,12.9538,0;-.1602,12.7484,0;.7954,8.0169,0;1.7949,8.0499,0;2.1939,3.3898,0;2.937,4.059,0;1.0851,4.6321,0;
Duplicates	CHEMBL105317_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105317_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105317_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105317_p7.sdf