CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185025_p7 (2526780)

Formula C₂₇H₃₄NO₇

MW 484.57

InChIKey CSAPQDDZYJTXOD-TYMQVBEUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 69

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 72

Rotat_Bonds 11

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 4.05

logP 4.9013

PSA 80.8

MR 139.689

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.74587

PM7_Total_Energy_ev -6019.83808

PM7_Electronic_Energy_ev -54755.84336

PM7_Dipole_Debye 30.54241

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.918

PM7_LUMO_Energy_ev -3.642

PM7_COSMO_Area_square_ang 511.96

PM7_COSMO_Volue_cubic_ang 590.91

PM7_Electron_Affinity_ev 3.642

PM7_Ionization_Energy_ev 9.918

PM7_Energy_Gap_ev 6.276

PM7_Global_Hardness_ev 3.138

PM7_Global_Softness_ev 0.3186743148502231

PM7_Chemical_Potential_ev -6.78

PM7_Electronigativity_ev 6.78

PM7_Back_Donation_Energy_ev -0.7845

PM7_Electrophilicity_ev 7.324474187380497

OPENEYE_Name 2-(3,4-dimethoxyphenyl)-3,7-dimethoxy-5-(4-pyrrolidin-1-ium-1-ylbutoxy)chromen-4-one

SMILES c1cc(c(cc1c2c(c(=O)c3c(o2)cc(cc3OCCCC[NH+]4CCCC4)OC)OC)OC)OC

Canonical_SMILES COc1cc(OCCCC[NH+]2CCCC2)c2c(c1)oc(c(c2=O)OC)c1ccc(c(c1)OC)OC

InChI 1/C27H33NO7/c1-30-19-16-22(34-14-8-7-13-28-11-5-6-12-28)24-23(17-19)35-26(27(33-4)25(24)29)18-9-10-20(31-2)21(15-18)32-3/h9-10,15-17H,5-8,11-14H2,1-4H3/p+1/fC27H34NO7/h28H/q+1

InChI_3D 1S/C27H33NO7/c1-30-19-16-22(34-14-8-7-13-28-11-5-6-12-28)24-23(17-19)35-26(27(33-4)25(24)29)18-9-10-20(31-2)21(15-18)32-3/h9-10,15-17H,5-8,11-14H2,1-4H3/p+1

AuxInfo 1/1/N:22,20,21,23,16,17,24,25,1,2,18,19,26,27,3,5,4,6,11,9,10,12,8,7,14,13,15,28,29,33,31,32,35,34,30/E:(5,6)(11,12)/F:m/E:m/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s6;s7;d13s14;;s16;s16;s17;;;;;;s24;s24;s25;s18s19s26;d14;s8s13;s9s20;s10s21;s11s22;s12s27;s15s23;s1;s2;s3;s4;s5;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;/rC:-7.9984,8.3682,0;-8.671,9.1082,0;-6.7111,9.5316,0;-6.3002,5.1738,0;-4.6375,4.6439,0;-7.02,8.5751,0;-5.0019,6.3413,0;-5.9865,6.1307,0;-8.3621,10.0648,0;-7.3806,10.2813,0;-5.6207,4.4322,0;-4.3337,5.5973,0;-6.3506,7.8321,0;-4.6936,7.2942,0;-5.3659,8.0429,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-10.0119,10.5922,0;-7.7438,11.9749,0;-5.251,2.7401,0;-4.0787,9.2019,0;-1.3437,3.5823,0;-2.0145,4.3239,0;-.673,2.8406,0;-2.6852,5.0656,0;.5008,1.5426,0;-3.7154,7.502,0;-6.6631,6.8726,0;-9.0348,10.8047,0;-7.0733,11.2329,0;-5.9243,3.4794,0;-3.356,5.8073,0;-5.0569,8.994,0;-8.152,7.8924,0;-9.1598,9.0027,0;-6.2219,9.635,0;-6.7889,5.0683,0;-4.3014,4.2738,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-9.9057,10.1036,0;-10.1182,11.0808,0;-10.5005,10.4859,0;-8.1147,11.6396,0;-7.3728,12.3101,0;-8.079,12.3458,0;-4.8813,3.0768,0;-4.9143,2.3704,0;-5.6206,2.4034,0;-3.9748,8.7128,0;-4.1827,9.691,0;-3.5897,9.3058,0;-1.7146,3.2469,0;-.9729,3.9176,0;-1.6436,4.6593,0;-2.3853,3.9886,0;-.3021,3.1759,0;-1.0438,2.5052,0;-2.3144,5.401,0;-3.0561,4.7303,0;.835,1.9145,0;

Duplicates CHEMBL5185025_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185025_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185025_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185025_p7.sdf

Formula	C₂₇H₃₄NO₇
MW	484.57
InChIKey	CSAPQDDZYJTXOD-TYMQVBEUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	69
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	72
Rotat_Bonds	11
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	4.05
logP	4.9013
PSA	80.8
MR	139.689
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.74587
PM7_Total_Energy_ev	-6019.83808
PM7_Electronic_Energy_ev	-54755.84336
PM7_Dipole_Debye	30.54241
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.918
PM7_LUMO_Energy_ev	-3.642
PM7_COSMO_Area_square_ang	511.96
PM7_COSMO_Volue_cubic_ang	590.91
PM7_Electron_Affinity_ev	3.642
PM7_Ionization_Energy_ev	9.918
PM7_Energy_Gap_ev	6.276
PM7_Global_Hardness_ev	3.138
PM7_Global_Softness_ev	0.3186743148502231
PM7_Chemical_Potential_ev	-6.78
PM7_Electronigativity_ev	6.78
PM7_Back_Donation_Energy_ev	-0.7845
PM7_Electrophilicity_ev	7.324474187380497
OPENEYE_Name	2-(3,4-dimethoxyphenyl)-3,7-dimethoxy-5-(4-pyrrolidin-1-ium-1-ylbutoxy)chromen-4-one
SMILES	c1cc(c(cc1c2c(c(=O)c3c(o2)cc(cc3OCCCC[NH+]4CCCC4)OC)OC)OC)OC
Canonical_SMILES	COc1cc(OCCCC[NH+]2CCCC2)c2c(c1)oc(c(c2=O)OC)c1ccc(c(c1)OC)OC
InChI	1/C27H33NO7/c1-30-19-16-22(34-14-8-7-13-28-11-5-6-12-28)24-23(17-19)35-26(27(33-4)25(24)29)18-9-10-20(31-2)21(15-18)32-3/h9-10,15-17H,5-8,11-14H2,1-4H3/p+1/fC27H34NO7/h28H/q+1
InChI_3D	1S/C27H33NO7/c1-30-19-16-22(34-14-8-7-13-28-11-5-6-12-28)24-23(17-19)35-26(27(33-4)25(24)29)18-9-10-20(31-2)21(15-18)32-3/h9-10,15-17H,5-8,11-14H2,1-4H3/p+1
AuxInfo	1/1/N:22,20,21,23,16,17,24,25,1,2,18,19,26,27,3,5,4,6,11,9,10,12,8,7,14,13,15,28,29,33,31,32,35,34,30/E:(5,6)(11,12)/F:m/E:m/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s6;s7;d13s14;;s16;s16;s17;;;;;;s24;s24;s25;s18s19s26;d14;s8s13;s9s20;s10s21;s11s22;s12s27;s15s23;s1;s2;s3;s4;s5;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;/rC:-7.9984,8.3682,0;-8.671,9.1082,0;-6.7111,9.5316,0;-6.3002,5.1738,0;-4.6375,4.6439,0;-7.02,8.5751,0;-5.0019,6.3413,0;-5.9865,6.1307,0;-8.3621,10.0648,0;-7.3806,10.2813,0;-5.6207,4.4322,0;-4.3337,5.5973,0;-6.3506,7.8321,0;-4.6936,7.2942,0;-5.3659,8.0429,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-10.0119,10.5922,0;-7.7438,11.9749,0;-5.251,2.7401,0;-4.0787,9.2019,0;-1.3437,3.5823,0;-2.0145,4.3239,0;-.673,2.8406,0;-2.6852,5.0656,0;.5008,1.5426,0;-3.7154,7.502,0;-6.6631,6.8726,0;-9.0348,10.8047,0;-7.0733,11.2329,0;-5.9243,3.4794,0;-3.356,5.8073,0;-5.0569,8.994,0;-8.152,7.8924,0;-9.1598,9.0027,0;-6.2219,9.635,0;-6.7889,5.0683,0;-4.3014,4.2738,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-9.9057,10.1036,0;-10.1182,11.0808,0;-10.5005,10.4859,0;-8.1147,11.6396,0;-7.3728,12.3101,0;-8.079,12.3458,0;-4.8813,3.0768,0;-4.9143,2.3704,0;-5.6206,2.4034,0;-3.9748,8.7128,0;-4.1827,9.691,0;-3.5897,9.3058,0;-1.7146,3.2469,0;-.9729,3.9176,0;-1.6436,4.6593,0;-2.3853,3.9886,0;-.3021,3.1759,0;-1.0438,2.5052,0;-2.3144,5.401,0;-3.0561,4.7303,0;.835,1.9145,0;
Duplicates	CHEMBL5185025_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185025_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185025_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185025_p7.sdf