CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103465_s0_p7 (3569)

Formula C₂₇H₃₂N₃O₂

MW 430.57

InChIKey KBEAGBIQEIUGAW-LUAOQZBHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 64

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.66

logP 3.8798

PSA 57.87

MR 135.432

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 139.91348

PM7_Total_Energy_ev -4890.23845

PM7_Electronic_Energy_ev -45530.58945

PM7_Dipole_Debye 14.84899

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.243

PM7_LUMO_Energy_ev -4.211

PM7_COSMO_Area_square_ang 460.63

PM7_COSMO_Volue_cubic_ang 550.77

PM7_Electron_Affinity_ev 4.211

PM7_Ionization_Energy_ev 11.243

PM7_Energy_Gap_ev 7.032

PM7_Global_Hardness_ev 3.516

PM7_Global_Softness_ev 0.2844141069397042

PM7_Chemical_Potential_ev -7.727

PM7_Electronigativity_ev 7.727

PM7_Back_Donation_Energy_ev -0.879

PM7_Electrophilicity_ev 8.490689562002276

OPENEYE_Name 1-[4-[(1~{S})-2-hydroxy-1-(2-methyl-3-pyridyl)ethyl]piperazin-4-ium-1-yl]-3,3-diphenyl-propan-1-one

SMILES c1ccc(cc1)C(c2ccccc2)CC(=O)N3CC[NH+](CC3)C(c4cccnc4C)CO

Canonical_SMILES OC[C@H](c1cccnc1C)[NH+]1CCN(CC1)C(=O)CC(c1ccccc1)c1ccccc1

InChI 1/C27H31N3O2/c1-21-24(13-8-14-28-21)26(20-31)29-15-17-30(18-16-29)27(32)19-25(22-9-4-2-5-10-22)23-11-6-3-7-12-23/h2-14,25-26,31H,15-20H2,1H3/p+1/fC27H32N3O2/h29H/q+1

InChI_3D 1S/C27H31N3O2/c1-21-24(13-8-14-28-21)26(20-31)29-15-17-30(18-16-29)27(32)19-25(22-9-4-2-5-10-22)23-11-6-3-7-12-23/h2-14,25-26,31H,15-20H2,1H3/p+1/t26-/m1/s1

AuxInfo 1/1/N:23,1,2,3,4,5,6,7,8,9,10,11,12,13,21,22,19,20,24,25,17,14,15,16,26,27,18,28,30,29,32,31/E:(2,3)(4,5,6,7)(9,10,11,12)(15,16)(17,18)(22,23)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;s5;d6;d7;s7;d8s9;d10s11;s12;d16;;;;s19;s20;s17;s18;;s14s15s24;s16s25;d13s17;s18s19s20;s21s22s27;d18;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s27;s32;s30;/rC:6.0056,-4.5522,0;11.7646,.2849,0;5.8287,-3.5679,0;6.9445,-4.8965,0;11.9416,-.6994,0;10.8257,.6292,0;-.8675,.4975,0;6.5984,-2.9214,0;7.7142,-4.25,0;11.1719,-1.3459,0;10.056,-.0173,0;;-.8675,1.5027,0;7.5451,-3.2592,0;10.2252,-1.0081,0;.8675,.4975,0;.8675,1.5027,0;7.5988,-.6022,0;5.2345,-.1394,0;5.5366,-1.8477,0;4.2448,-.3144,0;4.5468,-2.0227,0;2.3856,2.3732,0;8.242,-1.3679,0;1.8805,-1.245,0;8.8851,-2.1337,0;2.3818,-.3797,0;0,2.0104,0;5.8755,-.9069,0;3.896,-1.2569,0;7.9404,.3377,0;1.3793,-2.1103,0;5.6228,-4.8737,0;12.1475,.6064,0;5.3585,-3.3978,0;7.0309,-5.389,0;12.4118,-.8695,0;10.7394,1.1216,0;-1.3001,.2469,0;6.5099,-2.4293,0;8.1837,-4.4222,0;11.2604,-1.838,0;9.5866,.1548,0;0,-.5,0;-1.3012,1.7514,0;5.6679,.11,0;5.0637,.3305,0;5.5373,-2.3477,0;6.0292,-1.9334,0;4.2455,.1856,0;3.7527,-.2259,0;4.1149,-2.2746,0;4.719,-2.4921,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;8.6248,-1.0463,0;7.8591,-1.6895,0;1.4479,-.9944,0;2.3132,-1.4956,0;9.2067,-2.5165,0;2.6324,.053,0;.8793,-2.1096,0;3.5756,-1.6407,0;

Duplicates CHEMBL103465_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103465_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103465_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103465_s0_p7.sdf

Formula	C₂₇H₃₂N₃O₂
MW	430.57
InChIKey	KBEAGBIQEIUGAW-LUAOQZBHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	64
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.66
logP	3.8798
PSA	57.87
MR	135.432
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	139.91348
PM7_Total_Energy_ev	-4890.23845
PM7_Electronic_Energy_ev	-45530.58945
PM7_Dipole_Debye	14.84899
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.243
PM7_LUMO_Energy_ev	-4.211
PM7_COSMO_Area_square_ang	460.63
PM7_COSMO_Volue_cubic_ang	550.77
PM7_Electron_Affinity_ev	4.211
PM7_Ionization_Energy_ev	11.243
PM7_Energy_Gap_ev	7.032
PM7_Global_Hardness_ev	3.516
PM7_Global_Softness_ev	0.2844141069397042
PM7_Chemical_Potential_ev	-7.727
PM7_Electronigativity_ev	7.727
PM7_Back_Donation_Energy_ev	-0.879
PM7_Electrophilicity_ev	8.490689562002276
OPENEYE_Name	1-[4-[(1~{S})-2-hydroxy-1-(2-methyl-3-pyridyl)ethyl]piperazin-4-ium-1-yl]-3,3-diphenyl-propan-1-one
SMILES	c1ccc(cc1)C(c2ccccc2)CC(=O)N3CC[NH+](CC3)C(c4cccnc4C)CO
Canonical_SMILES	OC[C@H](c1cccnc1C)[NH+]1CCN(CC1)C(=O)CC(c1ccccc1)c1ccccc1
InChI	1/C27H31N3O2/c1-21-24(13-8-14-28-21)26(20-31)29-15-17-30(18-16-29)27(32)19-25(22-9-4-2-5-10-22)23-11-6-3-7-12-23/h2-14,25-26,31H,15-20H2,1H3/p+1/fC27H32N3O2/h29H/q+1
InChI_3D	1S/C27H31N3O2/c1-21-24(13-8-14-28-21)26(20-31)29-15-17-30(18-16-29)27(32)19-25(22-9-4-2-5-10-22)23-11-6-3-7-12-23/h2-14,25-26,31H,15-20H2,1H3/p+1/t26-/m1/s1
AuxInfo	1/1/N:23,1,2,3,4,5,6,7,8,9,10,11,12,13,21,22,19,20,24,25,17,14,15,16,26,27,18,28,30,29,32,31/E:(2,3)(4,5,6,7)(9,10,11,12)(15,16)(17,18)(22,23)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;s5;d6;d7;s7;d8s9;d10s11;s12;d16;;;;s19;s20;s17;s18;;s14s15s24;s16s25;d13s17;s18s19s20;s21s22s27;d18;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s27;s32;s30;/rC:6.0056,-4.5522,0;11.7646,.2849,0;5.8287,-3.5679,0;6.9445,-4.8965,0;11.9416,-.6994,0;10.8257,.6292,0;-.8675,.4975,0;6.5984,-2.9214,0;7.7142,-4.25,0;11.1719,-1.3459,0;10.056,-.0173,0;;-.8675,1.5027,0;7.5451,-3.2592,0;10.2252,-1.0081,0;.8675,.4975,0;.8675,1.5027,0;7.5988,-.6022,0;5.2345,-.1394,0;5.5366,-1.8477,0;4.2448,-.3144,0;4.5468,-2.0227,0;2.3856,2.3732,0;8.242,-1.3679,0;1.8805,-1.245,0;8.8851,-2.1337,0;2.3818,-.3797,0;0,2.0104,0;5.8755,-.9069,0;3.896,-1.2569,0;7.9404,.3377,0;1.3793,-2.1103,0;5.6228,-4.8737,0;12.1475,.6064,0;5.3585,-3.3978,0;7.0309,-5.389,0;12.4118,-.8695,0;10.7394,1.1216,0;-1.3001,.2469,0;6.5099,-2.4293,0;8.1837,-4.4222,0;11.2604,-1.838,0;9.5866,.1548,0;0,-.5,0;-1.3012,1.7514,0;5.6679,.11,0;5.0637,.3305,0;5.5373,-2.3477,0;6.0292,-1.9334,0;4.2455,.1856,0;3.7527,-.2259,0;4.1149,-2.2746,0;4.719,-2.4921,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;8.6248,-1.0463,0;7.8591,-1.6895,0;1.4479,-.9944,0;2.3132,-1.4956,0;9.2067,-2.5165,0;2.6324,.053,0;.8793,-2.1096,0;3.5756,-1.6407,0;
Duplicates	CHEMBL103465_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103465_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103465_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103465_s0_p7.sdf