CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110626_s0_p7 (11490)

Formula C₂₉H₃₇N₂O₅

MW 493.62

InChIKey REVCVWLFVOBUJS-ROOVGPIGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 73

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 76

Rotat_Bonds 12

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.94

logP 3.7498

PSA 66

MR 146.191

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 14.43728

PM7_Total_Energy_ev -5902.01012

PM7_Electronic_Energy_ev -62310.52761

PM7_Dipole_Debye 15.31802

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.299

PM7_LUMO_Energy_ev -3.192

PM7_COSMO_Area_square_ang 448.29

PM7_COSMO_Volue_cubic_ang 635.47

PM7_Electron_Affinity_ev 3.192

PM7_Ionization_Energy_ev 10.299

PM7_Energy_Gap_ev 7.107

PM7_Global_Hardness_ev 3.5535

PM7_Global_Softness_ev 0.28141269171239625

PM7_Chemical_Potential_ev -6.7455

PM7_Electronigativity_ev 6.7455

PM7_Back_Donation_Energy_ev -0.888375

PM7_Electrophilicity_ev 6.402387821865766

OPENEYE_Name 2-(3,4-dimethoxyphenyl)ethyl-[2-[(2~{S})-4-[(3,4-dimethoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]ammonium

SMILES c1ccc2c(c1)N(CC(O2)CC[NH2+]CCc3ccc(c(c3)OC)OC)Cc4ccc(c(c4)OC)OC

Canonical_SMILES COc1cc(CC[NH2+]CC[C@H]2CN(Cc3ccc(c(c3)OC)OC)c3c(O2)cccc3)ccc1OC

InChI 1/C29H36N2O5/c1-32-26-11-9-21(17-28(26)34-3)13-15-30-16-14-23-20-31(24-7-5-6-8-25(24)36-23)19-22-10-12-27(33-2)29(18-22)35-4/h5-12,17-18,23,30H,13-16,19-20H2,1-4H3/p+1/fC29H37N2O5/h30H/q+1

InChI_3D 1S/C29H36N2O5/c1-32-26-11-9-21(17-28(26)34-3)13-15-30-16-14-23-20-31(24-7-5-6-8-25(24)36-23)19-22-10-12-27(33-2)29(18-22)35-4/h5-12,17-18,23,30H,13-16,19-20H2,1-4H3/p+1/t23-/m0/s1

AuxInfo 1/1/N:21,22,23,24,1,2,5,6,3,4,7,8,25,27,28,29,9,10,26,19,11,12,20,13,14,15,16,17,18,31,30,33,34,35,36,32/F:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;d4;;;s3d9;s4d10;d5;d6s13;s7;s8;s9d15;s10d16;;s19;;;;;s11;s12;s20;s25;s27;s13s19s26;s28s29;s14s20;s15s21;s16s22;s17s23;s18s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s31;s31;/rC:;0,1.0056,0;9.5375,1.5839,0;3.4689,-3.0002,0;.8679,-.4977,0;.8679,1.5135,0;10.4787,1.2459,0;3.4732,-4.0003,0;8.9465,-.0475,0;1.7338,-3.0027,0;8.7705,.9422,0;2.6036,-2.4989,0;1.7371,0,0;1.7358,1.0056,0;10.6547,.2562,0;2.6034,-4.5041,0;9.8895,-.3955,0;1.7293,-4.0078,0;3.4748,.0023,0;3.4735,1.0079,0;12.3591,.5645,0;3.4759,-6.0003,0;11.0047,-1.7207,0;-.0028,-4.0102,0;7.8308,1.2842,0;2.6037,-1.4989,0;4.0721,2.6524,0;6.8911,1.6263,0;5.0117,2.3103,0;2.6038,-.4989,0;5.9514,1.9683,0;2.6012,1.5123,0;11.5959,-.0817,0;2.6077,-5.504,0;10.0645,-1.38,0;.8639,-4.509,0;-.4326,-.2506,0;-.4337,1.2543,0;9.45,2.0761,0;3.9016,-2.7496,0;.8677,-.9977,0;.8679,2.0135,0;10.8608,1.5684,0;3.9069,-4.249,0;8.563,-.3683,0;1.3012,-2.752,0;3.9672,.0893,0;3.6456,-.4676,0;3.966,.9214,0;12.6822,.1829,0;12.036,.9461,0;12.7407,.8876,0;3.724,-5.5662,0;3.2278,-6.4344,0;3.91,-6.2484,0;11.175,-1.2506,0;10.8344,-2.1908,0;11.4748,-1.891,0;.2466,-3.5769,0;-.2522,-4.4436,0;-.4361,-3.7608,0;7.6598,.8144,0;8.0018,1.7541,0;2.1037,-1.4989,0;3.1037,-1.4989,0;4.2431,3.1222,0;3.6022,2.8234,0;6.7201,1.1564,0;7.0621,2.0961,0;5.1828,2.7802,0;4.8407,1.8405,0;5.7804,1.4984,0;6.1225,2.4381,0;

Duplicates CHEMBL110626_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110626_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110626_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110626_s0_p7.sdf

Formula	C₂₉H₃₇N₂O₅
MW	493.62
InChIKey	REVCVWLFVOBUJS-ROOVGPIGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	73
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	76
Rotat_Bonds	12
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.94
logP	3.7498
PSA	66
MR	146.191
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	14.43728
PM7_Total_Energy_ev	-5902.01012
PM7_Electronic_Energy_ev	-62310.52761
PM7_Dipole_Debye	15.31802
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.299
PM7_LUMO_Energy_ev	-3.192
PM7_COSMO_Area_square_ang	448.29
PM7_COSMO_Volue_cubic_ang	635.47
PM7_Electron_Affinity_ev	3.192
PM7_Ionization_Energy_ev	10.299
PM7_Energy_Gap_ev	7.107
PM7_Global_Hardness_ev	3.5535
PM7_Global_Softness_ev	0.28141269171239625
PM7_Chemical_Potential_ev	-6.7455
PM7_Electronigativity_ev	6.7455
PM7_Back_Donation_Energy_ev	-0.888375
PM7_Electrophilicity_ev	6.402387821865766
OPENEYE_Name	2-(3,4-dimethoxyphenyl)ethyl-[2-[(2~{S})-4-[(3,4-dimethoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]ammonium
SMILES	c1ccc2c(c1)N(CC(O2)CC[NH2+]CCc3ccc(c(c3)OC)OC)Cc4ccc(c(c4)OC)OC
Canonical_SMILES	COc1cc(CC[NH2+]CC[C@H]2CN(Cc3ccc(c(c3)OC)OC)c3c(O2)cccc3)ccc1OC
InChI	1/C29H36N2O5/c1-32-26-11-9-21(17-28(26)34-3)13-15-30-16-14-23-20-31(24-7-5-6-8-25(24)36-23)19-22-10-12-27(33-2)29(18-22)35-4/h5-12,17-18,23,30H,13-16,19-20H2,1-4H3/p+1/fC29H37N2O5/h30H/q+1
InChI_3D	1S/C29H36N2O5/c1-32-26-11-9-21(17-28(26)34-3)13-15-30-16-14-23-20-31(24-7-5-6-8-25(24)36-23)19-22-10-12-27(33-2)29(18-22)35-4/h5-12,17-18,23,30H,13-16,19-20H2,1-4H3/p+1/t23-/m0/s1
AuxInfo	1/1/N:21,22,23,24,1,2,5,6,3,4,7,8,25,27,28,29,9,10,26,19,11,12,20,13,14,15,16,17,18,31,30,33,34,35,36,32/F:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;d4;;;s3d9;s4d10;d5;d6s13;s7;s8;s9d15;s10d16;;s19;;;;;s11;s12;s20;s25;s27;s13s19s26;s28s29;s14s20;s15s21;s16s22;s17s23;s18s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s31;s31;/rC:;0,1.0056,0;9.5375,1.5839,0;3.4689,-3.0002,0;.8679,-.4977,0;.8679,1.5135,0;10.4787,1.2459,0;3.4732,-4.0003,0;8.9465,-.0475,0;1.7338,-3.0027,0;8.7705,.9422,0;2.6036,-2.4989,0;1.7371,0,0;1.7358,1.0056,0;10.6547,.2562,0;2.6034,-4.5041,0;9.8895,-.3955,0;1.7293,-4.0078,0;3.4748,.0023,0;3.4735,1.0079,0;12.3591,.5645,0;3.4759,-6.0003,0;11.0047,-1.7207,0;-.0028,-4.0102,0;7.8308,1.2842,0;2.6037,-1.4989,0;4.0721,2.6524,0;6.8911,1.6263,0;5.0117,2.3103,0;2.6038,-.4989,0;5.9514,1.9683,0;2.6012,1.5123,0;11.5959,-.0817,0;2.6077,-5.504,0;10.0645,-1.38,0;.8639,-4.509,0;-.4326,-.2506,0;-.4337,1.2543,0;9.45,2.0761,0;3.9016,-2.7496,0;.8677,-.9977,0;.8679,2.0135,0;10.8608,1.5684,0;3.9069,-4.249,0;8.563,-.3683,0;1.3012,-2.752,0;3.9672,.0893,0;3.6456,-.4676,0;3.966,.9214,0;12.6822,.1829,0;12.036,.9461,0;12.7407,.8876,0;3.724,-5.5662,0;3.2278,-6.4344,0;3.91,-6.2484,0;11.175,-1.2506,0;10.8344,-2.1908,0;11.4748,-1.891,0;.2466,-3.5769,0;-.2522,-4.4436,0;-.4361,-3.7608,0;7.6598,.8144,0;8.0018,1.7541,0;2.1037,-1.4989,0;3.1037,-1.4989,0;4.2431,3.1222,0;3.6022,2.8234,0;6.7201,1.1564,0;7.0621,2.0961,0;5.1828,2.7802,0;4.8407,1.8405,0;5.7804,1.4984,0;6.1225,2.4381,0;
Duplicates	CHEMBL110626_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110626_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110626_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110626_s0_p7.sdf