CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110626_s0_p0 (11489)

Formula C₂₉H₃₆N₂O₅

MW 492.61

InChIKey REVCVWLFVOBUJS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 75

Rotat_Bonds 12

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.94

logP 5.1669

PSA 61.42

MR 144.934

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -114.84305

PM7_Total_Energy_ev -5894.34824

PM7_Electronic_Energy_ev -61606.27974

PM7_Dipole_Debye 5.44222

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.634

PM7_LUMO_Energy_ev 0.355

PM7_COSMO_Area_square_ang 451.14

PM7_COSMO_Volue_cubic_ang 626.63

PM7_Electron_Affinity_ev -0.355

PM7_Ionization_Energy_ev 7.634

PM7_Energy_Gap_ev 7.989

PM7_Global_Hardness_ev 3.9945

PM7_Global_Softness_ev 0.2503442233070472

PM7_Chemical_Potential_ev -3.6395

PM7_Electronigativity_ev 3.6395

PM7_Back_Donation_Energy_ev -0.998625

PM7_Electrophilicity_ev 1.6580248153711352

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

SMILES c1ccc2c(c1)N(CC(O2)CCNCCc3ccc(c(c3)OC)OC)Cc4ccc(c(c4)OC)OC

Canonical_SMILES COc1cc(CCNCC[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

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/t23-/m0/s1

AuxInfo 1/0/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/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;0,1.0056,0;2.912,7.0653,0;3.4689,-3.0002,0;.8679,-.4977,0;.8679,1.5135,0;2.2725,7.8342,0;3.4732,-4.0003,0;1.5811,5.952,0;1.7338,-3.0027,0;2.5713,6.1251,0;2.6036,-2.4989,0;1.7371,0,0;1.7358,1.0056,0;1.2823,7.6611,0;2.6034,-4.5041,0;.9316,6.7191,0;1.7293,-4.0078,0;3.4748,.0023,0;3.4735,1.0079,0;.9891,9.3682,0;3.4759,-6.0003,0;-.6951,7.3139,0;-.0028,-4.0102,0;3.214,5.3591,0;2.6037,-1.4989,0;3.8155,1.9476,0;3.8568,4.593,0;4.1576,2.8873,0;2.6038,-.4989,0;4.4996,3.827,0;2.6012,1.5123,0;.6429,8.43,0;2.6077,-5.504,0;-.0535,6.5469,0;.8639,-4.509,0;-.4326,-.2506,0;-.4337,1.2543,0;3.4045,7.1514,0;3.9016,-2.7496,0;.8677,-.9977,0;.8679,2.0135,0;2.4449,8.3036,0;3.9069,-4.249,0;1.4108,5.4819,0;1.3012,-2.752,0;3.9672,.0893,0;3.6456,-.4676,0;3.966,.9214,0;1.4582,9.1951,0;.52,9.5412,0;1.1622,9.8372,0;3.724,-5.5662,0;3.2278,-6.4344,0;3.91,-6.2484,0;-.3116,7.6347,0;-1.0786,6.9931,0;-1.016,7.6974,0;.2466,-3.5769,0;-.2522,-4.4436,0;-.4361,-3.7608,0;2.831,5.0377,0;3.5971,5.6805,0;2.1037,-1.4989,0;3.1037,-1.4989,0;4.2854,1.7766,0;3.3457,2.1186,0;3.4738,4.2716,0;4.2399,4.9144,0;4.6274,2.7163,0;3.6877,3.0583,0;4.992,3.9138,0;

Duplicates CHEMBL110626_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110626_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110626_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110626_s0_p0.sdf

Formula	C₂₉H₃₆N₂O₅
MW	492.61
InChIKey	REVCVWLFVOBUJS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	75
Rotat_Bonds	12
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.94
logP	5.1669
PSA	61.42
MR	144.934
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-114.84305
PM7_Total_Energy_ev	-5894.34824
PM7_Electronic_Energy_ev	-61606.27974
PM7_Dipole_Debye	5.44222
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.634
PM7_LUMO_Energy_ev	0.355
PM7_COSMO_Area_square_ang	451.14
PM7_COSMO_Volue_cubic_ang	626.63
PM7_Electron_Affinity_ev	-0.355
PM7_Ionization_Energy_ev	7.634
PM7_Energy_Gap_ev	7.989
PM7_Global_Hardness_ev	3.9945
PM7_Global_Softness_ev	0.2503442233070472
PM7_Chemical_Potential_ev	-3.6395
PM7_Electronigativity_ev	3.6395
PM7_Back_Donation_Energy_ev	-0.998625
PM7_Electrophilicity_ev	1.6580248153711352
OPENEYE_Name	2-(3,4-dimethoxyphenyl)-~{N}-[2-[(2~{S})-4-[(3,4-dimethoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]ethanamine
SMILES	c1ccc2c(c1)N(CC(O2)CCNCCc3ccc(c(c3)OC)OC)Cc4ccc(c(c4)OC)OC
Canonical_SMILES	COc1cc(CCNCC[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
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/t23-/m0/s1
AuxInfo	1/0/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/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;0,1.0056,0;2.912,7.0653,0;3.4689,-3.0002,0;.8679,-.4977,0;.8679,1.5135,0;2.2725,7.8342,0;3.4732,-4.0003,0;1.5811,5.952,0;1.7338,-3.0027,0;2.5713,6.1251,0;2.6036,-2.4989,0;1.7371,0,0;1.7358,1.0056,0;1.2823,7.6611,0;2.6034,-4.5041,0;.9316,6.7191,0;1.7293,-4.0078,0;3.4748,.0023,0;3.4735,1.0079,0;.9891,9.3682,0;3.4759,-6.0003,0;-.6951,7.3139,0;-.0028,-4.0102,0;3.214,5.3591,0;2.6037,-1.4989,0;3.8155,1.9476,0;3.8568,4.593,0;4.1576,2.8873,0;2.6038,-.4989,0;4.4996,3.827,0;2.6012,1.5123,0;.6429,8.43,0;2.6077,-5.504,0;-.0535,6.5469,0;.8639,-4.509,0;-.4326,-.2506,0;-.4337,1.2543,0;3.4045,7.1514,0;3.9016,-2.7496,0;.8677,-.9977,0;.8679,2.0135,0;2.4449,8.3036,0;3.9069,-4.249,0;1.4108,5.4819,0;1.3012,-2.752,0;3.9672,.0893,0;3.6456,-.4676,0;3.966,.9214,0;1.4582,9.1951,0;.52,9.5412,0;1.1622,9.8372,0;3.724,-5.5662,0;3.2278,-6.4344,0;3.91,-6.2484,0;-.3116,7.6347,0;-1.0786,6.9931,0;-1.016,7.6974,0;.2466,-3.5769,0;-.2522,-4.4436,0;-.4361,-3.7608,0;2.831,5.0377,0;3.5971,5.6805,0;2.1037,-1.4989,0;3.1037,-1.4989,0;4.2854,1.7766,0;3.3457,2.1186,0;3.4738,4.2716,0;4.2399,4.9144,0;4.6274,2.7163,0;3.6877,3.0583,0;4.992,3.9138,0;
Duplicates	CHEMBL110626_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110626_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110626_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110626_s0_p0.sdf