CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196223_p7 (2538985)

Formula C₃₉H₃₃NO₇

MW 627.69

InChIKey DNIYZSYANLBEQL-JGQOHXQGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 47

Number_Rings 7

Number_Bonds 87

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.44

logP 7.4648

PSA 110.64

MR 185.481

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -127.07939

PM7_Total_Energy_ev -7486.38521

PM7_Electronic_Energy_ev -77307.40135

PM7_Dipole_Debye 7.95843

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.794

PM7_LUMO_Energy_ev -1.226

PM7_COSMO_Area_square_ang 611.43

PM7_COSMO_Volue_cubic_ang 743.54

PM7_Electron_Affinity_ev 1.226

PM7_Ionization_Energy_ev 8.794

PM7_Energy_Gap_ev 7.568

PM7_Global_Hardness_ev 3.784

PM7_Global_Softness_ev 0.2642706131078224

PM7_Chemical_Potential_ev -5.01

PM7_Electronigativity_ev 5.01

PM7_Back_Donation_Energy_ev -0.946

PM7_Electrophilicity_ev 3.3166094080338264

OPENEYE_Name (1~{R},2~{S},4~{R})-4-hydroxy-1-[[4-[(2-methyl-3-phenyl-phenyl)methoxy]-2-(2-oxobenzo[h]chromen-4-yl)oxy-phenyl]methyl]pyrrolidin-1-ium-2-carboxylate

SMILES c1ccc(cc1)c2cccc(c2C)COc3ccc(c(c3)Oc4c5ccc6ccccc6c5oc(=O)c4)C[NH+]7CC(CC7C(=O)[O-])O

Canonical_SMILES O=c1cc(Oc2cc(ccc2C[N@@H+]2C[C@@H](C[C@H]2C(=O)O)O)OCc2cccc(c2C)c2ccccc2)c2c(o1)c1ccccc1cc2

InChI 1/C39H33NO7/c1-24-28(11-7-13-31(24)25-8-3-2-4-9-25)23-45-30-16-14-27(21-40-22-29(41)18-34(40)39(43)44)35(19-30)46-36-20-37(42)47-38-32-12-6-5-10-26(32)15-17-33(36)38/h2-17,19-20,29,34,41H,18,21-23H2,1H3,(H,43,44)/f/h40H

InChI_3D 1S/C39H33NO7/c1-24-28(11-7-13-31(24)25-8-3-2-4-9-25)23-45-30-16-14-27(21-40-22-29(41)18-34(40)39(43)44)35(19-30)46-36-20-37(42)47-38-32-12-6-5-10-26(32)15-17-33(36)38/h2-17,19-20,29,34,41H,18,21-23H2,1H3,(H,43,44)/p+1/t29-,34+/m1/s1

AuxInfo 1/1/N:37,1,4,5,2,3,6,10,11,7,14,8,12,15,9,16,13,33,17,29,38,34,39,25,20,18,24,23,36,27,21,19,22,35,28,30,31,26,32,40,45,41,42,44,47,46,43/E:(3,4)(8,9)(43,44)/F:m/E:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;s3;;s4;d5;d6;d9;s6;;d15;;d7s9;d8s18;d10s11;s12s20;s13;d14;s15;d21s23;s19d22;s16d17;s17d24;;s22d29;s29;;;;s32s33;s33s34;s25;s24;s23;s34s35s38;d31;d32;s26s31;s32;s36;s28s30;s27s39;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s29;s33;s33;s34;s34;s35;s36;s37;s37;s37;s38;s38;s39;s39;s45;s40;/rC:-9.0257,8.1006,0;5.7349,7.1152,0;5.0568,7.867,0;-8.0509,8.3235,0;-9.3256,7.1466,0;-6.098,3.6439,0;5.4241,6.1495,0;4.068,7.653,0;4.1282,4.9781,0;-7.369,7.585,0;-8.6438,6.408,0;-6.7764,4.3787,0;3.1416,4.7693,0;-5.1213,3.8583,0;-1.8228,2.812,0;-2.4936,3.5536,0;-1.2101,4.7212,0;4.4359,5.9435,0;3.7578,6.6952,0;-7.662,6.6235,0;-6.4749,5.3377,0;2.4621,5.5184,0;-4.8198,4.8172,0;-.8407,3.026,0;-5.495,5.5618,0;2.7693,6.4761,0;-2.1922,4.5072,0;-.5293,3.9817,0;.8074,6.0493,0;1.4847,5.3069,0;1.1147,7.0069,0;-1.9056,.241,0;;1.3133,.9518,0;-.3065,.9518,0;1.0015,0,0;-5.1951,6.5157,0;-.1699,2.2843,0;-3.843,5.0316,0;.5008,1.5426,0;.4421,7.7469,0;-2.7143,.8292,0;2.0992,7.2221,0;-2.0108,-.7535,0;2.7127,-.3666,0;1.1805,4.3543,0;-2.8662,5.2459,0;-9.3649,8.468,0;6.2238,7.22,0;5.2102,8.3428,0;-7.903,8.8012,0;-9.8135,7.0372,0;-6.248,3.167,0;5.7585,5.7777,0;3.7326,8.0238,0;4.4637,4.6073,0;-6.8816,7.6964,0;-8.7937,5.931,0;-7.2643,4.2694,0;2.9877,4.2936,0;-4.7837,3.4895,0;-1.9756,2.3359,0;-2.9822,3.4472,0;-1.0594,5.198,0;.3188,5.9428,0;.0518,-.4973,0;-.4893,-.1031,0;1.5638,1.3845,0;1.7697,.7476,0;-.5571,1.3845,0;.9488,-.4972,0;-5.6721,6.6657,0;-4.7181,6.3658,0;-5.0451,6.9927,0;-.5408,1.9489,0;.2009,2.6197,0;-3.7358,4.5432,0;-3.9502,5.52,0;2.8664,-.8424,0;.835,1.9145,0;

Duplicates CHEMBL5196223_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196223_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196223_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196223_p7.sdf

Formula	C₃₉H₃₃NO₇
MW	627.69
InChIKey	DNIYZSYANLBEQL-JGQOHXQGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	47
Number_Rings	7
Number_Bonds	87
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.44
logP	7.4648
PSA	110.64
MR	185.481
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-127.07939
PM7_Total_Energy_ev	-7486.38521
PM7_Electronic_Energy_ev	-77307.40135
PM7_Dipole_Debye	7.95843
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.794
PM7_LUMO_Energy_ev	-1.226
PM7_COSMO_Area_square_ang	611.43
PM7_COSMO_Volue_cubic_ang	743.54
PM7_Electron_Affinity_ev	1.226
PM7_Ionization_Energy_ev	8.794
PM7_Energy_Gap_ev	7.568
PM7_Global_Hardness_ev	3.784
PM7_Global_Softness_ev	0.2642706131078224
PM7_Chemical_Potential_ev	-5.01
PM7_Electronigativity_ev	5.01
PM7_Back_Donation_Energy_ev	-0.946
PM7_Electrophilicity_ev	3.3166094080338264
OPENEYE_Name	(1~{R},2~{S},4~{R})-4-hydroxy-1-[[4-[(2-methyl-3-phenyl-phenyl)methoxy]-2-(2-oxobenzo[h]chromen-4-yl)oxy-phenyl]methyl]pyrrolidin-1-ium-2-carboxylate
SMILES	c1ccc(cc1)c2cccc(c2C)COc3ccc(c(c3)Oc4c5ccc6ccccc6c5oc(=O)c4)C[NH+]7CC(CC7C(=O)[O-])O
Canonical_SMILES	O=c1cc(Oc2cc(ccc2C[N@@H+]2C[C@@H](C[C@H]2C(=O)O)O)OCc2cccc(c2C)c2ccccc2)c2c(o1)c1ccccc1cc2
InChI	1/C39H33NO7/c1-24-28(11-7-13-31(24)25-8-3-2-4-9-25)23-45-30-16-14-27(21-40-22-29(41)18-34(40)39(43)44)35(19-30)46-36-20-37(42)47-38-32-12-6-5-10-26(32)15-17-33(36)38/h2-17,19-20,29,34,41H,18,21-23H2,1H3,(H,43,44)/f/h40H
InChI_3D	1S/C39H33NO7/c1-24-28(11-7-13-31(24)25-8-3-2-4-9-25)23-45-30-16-14-27(21-40-22-29(41)18-34(40)39(43)44)35(19-30)46-36-20-37(42)47-38-32-12-6-5-10-26(32)15-17-33(36)38/h2-17,19-20,29,34,41H,18,21-23H2,1H3,(H,43,44)/p+1/t29-,34+/m1/s1
AuxInfo	1/1/N:37,1,4,5,2,3,6,10,11,7,14,8,12,15,9,16,13,33,17,29,38,34,39,25,20,18,24,23,36,27,21,19,22,35,28,30,31,26,32,40,45,41,42,44,47,46,43/E:(3,4)(8,9)(43,44)/F:m/E:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;s3;;s4;d5;d6;d9;s6;;d15;;d7s9;d8s18;d10s11;s12s20;s13;d14;s15;d21s23;s19d22;s16d17;s17d24;;s22d29;s29;;;;s32s33;s33s34;s25;s24;s23;s34s35s38;d31;d32;s26s31;s32;s36;s28s30;s27s39;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s29;s33;s33;s34;s34;s35;s36;s37;s37;s37;s38;s38;s39;s39;s45;s40;/rC:-9.0257,8.1006,0;5.7349,7.1152,0;5.0568,7.867,0;-8.0509,8.3235,0;-9.3256,7.1466,0;-6.098,3.6439,0;5.4241,6.1495,0;4.068,7.653,0;4.1282,4.9781,0;-7.369,7.585,0;-8.6438,6.408,0;-6.7764,4.3787,0;3.1416,4.7693,0;-5.1213,3.8583,0;-1.8228,2.812,0;-2.4936,3.5536,0;-1.2101,4.7212,0;4.4359,5.9435,0;3.7578,6.6952,0;-7.662,6.6235,0;-6.4749,5.3377,0;2.4621,5.5184,0;-4.8198,4.8172,0;-.8407,3.026,0;-5.495,5.5618,0;2.7693,6.4761,0;-2.1922,4.5072,0;-.5293,3.9817,0;.8074,6.0493,0;1.4847,5.3069,0;1.1147,7.0069,0;-1.9056,.241,0;;1.3133,.9518,0;-.3065,.9518,0;1.0015,0,0;-5.1951,6.5157,0;-.1699,2.2843,0;-3.843,5.0316,0;.5008,1.5426,0;.4421,7.7469,0;-2.7143,.8292,0;2.0992,7.2221,0;-2.0108,-.7535,0;2.7127,-.3666,0;1.1805,4.3543,0;-2.8662,5.2459,0;-9.3649,8.468,0;6.2238,7.22,0;5.2102,8.3428,0;-7.903,8.8012,0;-9.8135,7.0372,0;-6.248,3.167,0;5.7585,5.7777,0;3.7326,8.0238,0;4.4637,4.6073,0;-6.8816,7.6964,0;-8.7937,5.931,0;-7.2643,4.2694,0;2.9877,4.2936,0;-4.7837,3.4895,0;-1.9756,2.3359,0;-2.9822,3.4472,0;-1.0594,5.198,0;.3188,5.9428,0;.0518,-.4973,0;-.4893,-.1031,0;1.5638,1.3845,0;1.7697,.7476,0;-.5571,1.3845,0;.9488,-.4972,0;-5.6721,6.6657,0;-4.7181,6.3658,0;-5.0451,6.9927,0;-.5408,1.9489,0;.2009,2.6197,0;-3.7358,4.5432,0;-3.9502,5.52,0;2.8664,-.8424,0;.835,1.9145,0;
Duplicates	CHEMBL5196223_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196223_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196223_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196223_p7.sdf