CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198210_p7 (2541134)

Formula C₂₉H₄₆NO₄

MW 472.69

InChIKey IGJPVHQIRQEGQM-XGVYVCAENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 80

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 84

Rotat_Bonds 10

Unbranched_Chain 6

Chiral_Centers 3

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.9

logP 5.6643

PSA 63.36

MR 142.514

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.94951

PM7_Total_Energy_ev -5544.79409

PM7_Electronic_Energy_ev -59474.59698

PM7_Dipole_Debye 15.94704

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.892

PM7_LUMO_Energy_ev -3.711

PM7_COSMO_Area_square_ang 478.08

PM7_COSMO_Volue_cubic_ang 635

PM7_Electron_Affinity_ev 3.711

PM7_Ionization_Energy_ev 10.892

PM7_Energy_Gap_ev 7.181

PM7_Global_Hardness_ev 3.5905

PM7_Global_Softness_ev 0.27851274195794457

PM7_Chemical_Potential_ev -7.3015

PM7_Electronigativity_ev 7.3015

PM7_Back_Donation_Energy_ev -0.897625

PM7_Electrophilicity_ev 7.424022037320707

OPENEYE_Name (6~{a}~{R},9~{R},10~{a}~{R})-6,6-dimethyl-3-[1-(6-morpholin-4-ium-4-ylhexyl)cyclobutyl]-6~{a},7,8,9,10,10~{a}-hexahydrobenzo[c]chromene-1,9-diol

SMILES c1c(cc(c2c1OC(C3C2CC(CC3)O)(C)C)O)C4(CCC4)CCCCCC[NH+]5CCOCC5

Canonical_SMILES O[C@@H]1CC[C@@H]2[C@@H](C1)c1c(O)cc(cc1OC2(C)C)C1(CCCCCC[NH+]2CCOCC2)CCC1

InChI 1/C29H45NO4/c1-28(2)24-9-8-22(31)20-23(24)27-25(32)18-21(19-26(27)34-28)29(11-7-12-29)10-5-3-4-6-13-30-14-16-33-17-15-30/h18-19,22-24,31-32H,3-17,20H2,1-2H3/p+1/fC29H46NO4/h30H/q+1

InChI_3D 1S/C29H45NO4/c1-28(2)24-9-8-22(31)20-23(24)27-25(32)18-21(19-26(27)34-28)29(11-7-12-29)10-5-3-4-6-13-30-14-16-33-17-15-30/h18-19,22-24,31-32H,3-17,20H2,1-2H3/p+1/t22-,23-,24-/m1/s1

AuxInfo 1/1/N:22,23,26,27,25,28,7,9,8,24,10,11,29,13,14,15,16,2,1,12,3,19,17,18,6,5,4,21,20,30,34,33,32,31/E:(1,2)(11,12)(14,15)(16,17)/F:m/E:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;;s1d4;d2s4;;;s8;s7;s7;;;;s13;s14;s4s12;s8s17;s9s12;s3s10s11;s18;s21;s21;s20;s24;s25;s26;s27;s28;s13s14s29;s5s21;s15s16;s6;s19;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s33;s34;s30;/rC:8.6111,-6.2338,0;7.4944,-4.8997,0;7.6666,-5.8906,0;9.2063,-4.602,0;9.3787,-5.5928,0;8.2665,-4.2522,0;6.2003,-8.4229,0;11.7095,-3.6591,0;11.5365,-2.6595,0;6.9669,-7.7808,0;5.5582,-7.6562,0;9.8105,-2.9567,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;9.9802,-3.9491,0;10.9297,-4.3002,0;10.587,-2.3083,0;6.3249,-7.0142,0;11.1053,-5.2982,0;11.9729,-6.8179,0;12.7513,-4.7039,0;5.2013,-5.6725,0;4.5593,-4.9058,0;3.9172,-4.1392,0;3.2752,-3.3725,0;2.6331,-2.6058,0;1.9911,-1.8392,0;.8675,-.4975,0;10.3282,-5.941,0;.8675,1.5129,0;8.0966,-3.2667,0;11.4684,-.7965,0;8.6974,-6.7263,0;7.0248,-4.7281,0;5.8169,-8.7439,0;6.5213,-8.8062,0;11.9561,-4.094,0;12.1802,-3.4907,0;12.0365,-2.6615,0;11.6256,-2.1675,0;7.288,-8.1642,0;7.3503,-7.4598,0;5.2372,-7.2729,0;5.1749,-7.9772,0;9.5619,-2.5229,0;9.3399,-3.1257,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;10.0664,-4.4416,0;10.8466,-3.8072,0;10.205,-1.9856,0;11.5387,-7.0658,0;12.4072,-6.57,0;12.2209,-7.2521,0;12.9211,-5.1742,0;12.5815,-4.2336,0;13.2216,-4.5341,0;4.818,-5.9935,0;5.5846,-5.3515,0;4.1759,-5.2269,0;4.9426,-4.5848,0;3.5339,-4.4602,0;4.3006,-3.8181,0;2.8918,-3.6935,0;3.6585,-3.0515,0;2.2498,-2.9269,0;3.0165,-2.2848,0;1.6077,-2.1602,0;2.3744,-1.5181,0;7.6274,-3.0939,0;11.2203,-.3624,0;.5465,-.8808,0;

Duplicates CHEMBL5198210_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198210_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198210_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198210_p7.sdf

Formula	C₂₉H₄₆NO₄
MW	472.69
InChIKey	IGJPVHQIRQEGQM-XGVYVCAENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	80
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	84
Rotat_Bonds	10
Unbranched_Chain	6
Chiral_Centers	3
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.9
logP	5.6643
PSA	63.36
MR	142.514
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.94951
PM7_Total_Energy_ev	-5544.79409
PM7_Electronic_Energy_ev	-59474.59698
PM7_Dipole_Debye	15.94704
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.892
PM7_LUMO_Energy_ev	-3.711
PM7_COSMO_Area_square_ang	478.08
PM7_COSMO_Volue_cubic_ang	635
PM7_Electron_Affinity_ev	3.711
PM7_Ionization_Energy_ev	10.892
PM7_Energy_Gap_ev	7.181
PM7_Global_Hardness_ev	3.5905
PM7_Global_Softness_ev	0.27851274195794457
PM7_Chemical_Potential_ev	-7.3015
PM7_Electronigativity_ev	7.3015
PM7_Back_Donation_Energy_ev	-0.897625
PM7_Electrophilicity_ev	7.424022037320707
OPENEYE_Name	(6~{a}~{R},9~{R},10~{a}~{R})-6,6-dimethyl-3-[1-(6-morpholin-4-ium-4-ylhexyl)cyclobutyl]-6~{a},7,8,9,10,10~{a}-hexahydrobenzo[c]chromene-1,9-diol
SMILES	c1c(cc(c2c1OC(C3C2CC(CC3)O)(C)C)O)C4(CCC4)CCCCCC[NH+]5CCOCC5
Canonical_SMILES	O[C@@H]1CC[C@@H]2[C@@H](C1)c1c(O)cc(cc1OC2(C)C)C1(CCCCCC[NH+]2CCOCC2)CCC1
InChI	1/C29H45NO4/c1-28(2)24-9-8-22(31)20-23(24)27-25(32)18-21(19-26(27)34-28)29(11-7-12-29)10-5-3-4-6-13-30-14-16-33-17-15-30/h18-19,22-24,31-32H,3-17,20H2,1-2H3/p+1/fC29H46NO4/h30H/q+1
InChI_3D	1S/C29H45NO4/c1-28(2)24-9-8-22(31)20-23(24)27-25(32)18-21(19-26(27)34-28)29(11-7-12-29)10-5-3-4-6-13-30-14-16-33-17-15-30/h18-19,22-24,31-32H,3-17,20H2,1-2H3/p+1/t22-,23-,24-/m1/s1
AuxInfo	1/1/N:22,23,26,27,25,28,7,9,8,24,10,11,29,13,14,15,16,2,1,12,3,19,17,18,6,5,4,21,20,30,34,33,32,31/E:(1,2)(11,12)(14,15)(16,17)/F:m/E:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;;s1d4;d2s4;;;s8;s7;s7;;;;s13;s14;s4s12;s8s17;s9s12;s3s10s11;s18;s21;s21;s20;s24;s25;s26;s27;s28;s13s14s29;s5s21;s15s16;s6;s19;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s33;s34;s30;/rC:8.6111,-6.2338,0;7.4944,-4.8997,0;7.6666,-5.8906,0;9.2063,-4.602,0;9.3787,-5.5928,0;8.2665,-4.2522,0;6.2003,-8.4229,0;11.7095,-3.6591,0;11.5365,-2.6595,0;6.9669,-7.7808,0;5.5582,-7.6562,0;9.8105,-2.9567,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;9.9802,-3.9491,0;10.9297,-4.3002,0;10.587,-2.3083,0;6.3249,-7.0142,0;11.1053,-5.2982,0;11.9729,-6.8179,0;12.7513,-4.7039,0;5.2013,-5.6725,0;4.5593,-4.9058,0;3.9172,-4.1392,0;3.2752,-3.3725,0;2.6331,-2.6058,0;1.9911,-1.8392,0;.8675,-.4975,0;10.3282,-5.941,0;.8675,1.5129,0;8.0966,-3.2667,0;11.4684,-.7965,0;8.6974,-6.7263,0;7.0248,-4.7281,0;5.8169,-8.7439,0;6.5213,-8.8062,0;11.9561,-4.094,0;12.1802,-3.4907,0;12.0365,-2.6615,0;11.6256,-2.1675,0;7.288,-8.1642,0;7.3503,-7.4598,0;5.2372,-7.2729,0;5.1749,-7.9772,0;9.5619,-2.5229,0;9.3399,-3.1257,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;10.0664,-4.4416,0;10.8466,-3.8072,0;10.205,-1.9856,0;11.5387,-7.0658,0;12.4072,-6.57,0;12.2209,-7.2521,0;12.9211,-5.1742,0;12.5815,-4.2336,0;13.2216,-4.5341,0;4.818,-5.9935,0;5.5846,-5.3515,0;4.1759,-5.2269,0;4.9426,-4.5848,0;3.5339,-4.4602,0;4.3006,-3.8181,0;2.8918,-3.6935,0;3.6585,-3.0515,0;2.2498,-2.9269,0;3.0165,-2.2848,0;1.6077,-2.1602,0;2.3744,-1.5181,0;7.6274,-3.0939,0;11.2203,-.3624,0;.5465,-.8808,0;
Duplicates	CHEMBL5198210_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198210_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198210_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198210_p7.sdf