CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101282_p7 (1365)

Formula C₃₃H₅₀N₄O₃

MW 550.78

InChIKey NSLBOKYCJGVYMO-QOFPOAKBNA-R

Entry_Date 2023-09-01

Net_Charge 4

Number_Atoms 90

Number_Heavy_Atoms 40

Number_Rings 6

Number_Bonds 95

Rotat_Bonds 12

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 6

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 3.96

logP 5.3204

PSA 75.29

MR 179.777

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 720.25483

PM7_Total_Energy_ev -6323.31634

PM7_Electronic_Energy_ev -68736.17096

PM7_Dipole_Debye 2.93024

PM7_Point_Group C1

PM7_HOMO_Energy_ev -19.452

PM7_LUMO_Energy_ev 0

PM7_COSMO_Area_square_ang 591.87

PM7_COSMO_Volue_cubic_ang 722.96

PM7_Electron_Affinity_ev 0.238

PM7_Ionization_Energy_ev -8.95

PM7_Energy_Gap_ev 8.95

PM7_Global_Hardness_ev 4.475

PM7_Global_Softness_ev 0.22346368715083798

PM7_Chemical_Potential_ev -4.323

PM7_Electronigativity_ev 4.323

PM7_Back_Donation_Energy_ev -1.11875

PM7_Electrophilicity_ev 2.0880814525139666

OPENEYE_Name bis[4-hydroxy-3,5-bis(pyrrolidin-1-ium-1-ylmethyl)phenyl]methanone

SMILES c1c(cc(c(c1C[NH+]2CCCC2)O)C[NH+]3CCCC3)C(=O)c4cc(c(c(c4)C[NH+]5CCCC5)O)C[NH+]6CCCC6

Canonical_SMILES O=C(c1cc(C[NH+]2CCCC2)c(c(c1)C[NH+]1CCCC1)O)c1cc(C[NH+]2CCCC2)c(c(c1)C[NH+]1CCCC1)O

InChI 1/C33H46N4O3/c38-31(25-17-27(21-34-9-1-2-10-34)32(39)28(18-25)22-35-11-3-4-12-35)26-19-29(23-36-13-5-6-14-36)33(40)30(20-26)24-37-15-7-8-16-37/h17-20,39-40H,1-16,21-24H2/p+4/fC33H50N4O3/h34-37H/q+4

InChI_3D 1S/C33H46N4O3/c38-31(25-17-27(21-34-9-1-2-10-34)32(39)28(18-25)22-35-11-3-4-12-35)26-19-29(23-36-13-5-6-14-36)33(40)30(20-26)24-37-15-7-8-16-37/h17-20,39-40H,1-16,21-24H2/p+4

AuxInfo 1/1/N:14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,1,2,3,4,30,31,32,33,5,6,7,8,9,10,13,11,12,34,35,36,37,38,39,40/E:(1,2,3,4,5,6,7,8)(9,10,11,12,13,14,15,16)(17,18,19,20)(21,22,23,24)(25,26)(27,28,29,30)(32,33)(34,35,36,37)(39,40)/F:m/E:m/rA:90nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+N+N+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;d3s4;s1;d2;s3;d4;d7s8;d9s10;s5s6;;s14;;s16;;s18;;s20;s14;s15;s16;s17;s18;s19;s20;s21;s7;s8;s9;s10;s22s23s30;s24s25s31;s26s27s32;s28s29s33;d13;s11;s12;s1;s2;s3;s4;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s39;s40;s34;s35;s36;s37;/rC:-1.0324,4.538,0;-2.682,5.0754,0;.4837,6.4052,0;.1243,8.1026,0;-1.7031,5.2798,0;-.1827,7.1508,0;-1.3437,3.5823,0;-2.9934,4.1197,0;1.4671,6.6134,0;1.1077,8.3108,0;-2.3258,3.3682,0;1.7841,7.5673,0;-1.161,6.9437,0;;1.0015,0,0;-6.7638,4.7694,0;-7.2697,3.905,0;4.8866,4.8973,0;4.7804,3.9014,0;.8617,12.1289,0;1.7748,12.5402,0;-.3065,.9518,0;1.3133,.9518,0;-5.7875,4.5531,0;-6.6057,3.1552,0;3.9727,5.303,0;3.8008,3.6923,0;.9731,11.1352,0;2.45,11.8004,0;-.673,2.8406,0;-3.9723,3.9154,0;2.1335,5.8678,0;1.4147,9.2625,0;.5008,1.5426,0;-5.6854,3.558,0;3.2996,4.5629,0;1.9518,10.928,0;-1.8296,7.6874,0;-2.6356,2.4174,0;2.7624,7.7744,0;-.5434,4.6423,0;-3.0158,5.4478,0;.3281,5.93,0;-.2105,8.4739,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-7.2192,4.9758,0;-6.6057,5.2437,0;-7.607,3.536,0;-7.6722,4.2016,0;5.3756,4.793,0;5.041,5.3728,0;4.8326,3.4041,0;5.2804,3.901,0;.7047,12.6036,0;.3732,12.0219,0;2.1776,12.8365,0;1.5226,12.9719,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-5.7321,5.0501,0;-5.2876,4.5509,0;-6.3587,2.7204,0;-7.0125,2.8644,0;4.2231,5.7358,0;3.5691,5.5981,0;3.344,3.4892,0;3.9554,3.2168,0;.4731,11.1327,0;.9223,10.6377,0;2.8561,11.5087,0;2.7823,12.174,0;-.3021,3.1759,0;-1.0438,2.5052,0;-3.8702,3.426,0;-4.0744,4.4049,0;1.7606,5.5346,0;2.5063,6.201,0;1.8905,9.109,0;.9388,9.416,0;-2.3013,2.0456,0;3.0967,7.4026,0;.835,1.9145,0;-5.5333,3.0817,0;2.8943,4.27,0;2.4093,10.7262,0;

Duplicates CHEMBL101282_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101282_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101282_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101282_p7.sdf

Formula	C₃₃H₅₀N₄O₃
MW	550.78
InChIKey	NSLBOKYCJGVYMO-QOFPOAKBNA-R
Entry_Date	2023-09-01
Net_Charge	4
Number_Atoms	90
Number_Heavy_Atoms	40
Number_Rings	6
Number_Bonds	95
Rotat_Bonds	12
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	6
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	3.96
logP	5.3204
PSA	75.29
MR	179.777
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	720.25483
PM7_Total_Energy_ev	-6323.31634
PM7_Electronic_Energy_ev	-68736.17096
PM7_Dipole_Debye	2.93024
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-19.452
PM7_LUMO_Energy_ev	0
PM7_COSMO_Area_square_ang	591.87
PM7_COSMO_Volue_cubic_ang	722.96
PM7_Electron_Affinity_ev	0.238
PM7_Ionization_Energy_ev	-8.95
PM7_Energy_Gap_ev	8.95
PM7_Global_Hardness_ev	4.475
PM7_Global_Softness_ev	0.22346368715083798
PM7_Chemical_Potential_ev	-4.323
PM7_Electronigativity_ev	4.323
PM7_Back_Donation_Energy_ev	-1.11875
PM7_Electrophilicity_ev	2.0880814525139666
OPENEYE_Name	bis[4-hydroxy-3,5-bis(pyrrolidin-1-ium-1-ylmethyl)phenyl]methanone
SMILES	c1c(cc(c(c1C[NH+]2CCCC2)O)C[NH+]3CCCC3)C(=O)c4cc(c(c(c4)C[NH+]5CCCC5)O)C[NH+]6CCCC6
Canonical_SMILES	O=C(c1cc(C[NH+]2CCCC2)c(c(c1)C[NH+]1CCCC1)O)c1cc(C[NH+]2CCCC2)c(c(c1)C[NH+]1CCCC1)O
InChI	1/C33H46N4O3/c38-31(25-17-27(21-34-9-1-2-10-34)32(39)28(18-25)22-35-11-3-4-12-35)26-19-29(23-36-13-5-6-14-36)33(40)30(20-26)24-37-15-7-8-16-37/h17-20,39-40H,1-16,21-24H2/p+4/fC33H50N4O3/h34-37H/q+4
InChI_3D	1S/C33H46N4O3/c38-31(25-17-27(21-34-9-1-2-10-34)32(39)28(18-25)22-35-11-3-4-12-35)26-19-29(23-36-13-5-6-14-36)33(40)30(20-26)24-37-15-7-8-16-37/h17-20,39-40H,1-16,21-24H2/p+4
AuxInfo	1/1/N:14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,1,2,3,4,30,31,32,33,5,6,7,8,9,10,13,11,12,34,35,36,37,38,39,40/E:(1,2,3,4,5,6,7,8)(9,10,11,12,13,14,15,16)(17,18,19,20)(21,22,23,24)(25,26)(27,28,29,30)(32,33)(34,35,36,37)(39,40)/F:m/E:m/rA:90nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+N+N+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;d3s4;s1;d2;s3;d4;d7s8;d9s10;s5s6;;s14;;s16;;s18;;s20;s14;s15;s16;s17;s18;s19;s20;s21;s7;s8;s9;s10;s22s23s30;s24s25s31;s26s27s32;s28s29s33;d13;s11;s12;s1;s2;s3;s4;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s39;s40;s34;s35;s36;s37;/rC:-1.0324,4.538,0;-2.682,5.0754,0;.4837,6.4052,0;.1243,8.1026,0;-1.7031,5.2798,0;-.1827,7.1508,0;-1.3437,3.5823,0;-2.9934,4.1197,0;1.4671,6.6134,0;1.1077,8.3108,0;-2.3258,3.3682,0;1.7841,7.5673,0;-1.161,6.9437,0;;1.0015,0,0;-6.7638,4.7694,0;-7.2697,3.905,0;4.8866,4.8973,0;4.7804,3.9014,0;.8617,12.1289,0;1.7748,12.5402,0;-.3065,.9518,0;1.3133,.9518,0;-5.7875,4.5531,0;-6.6057,3.1552,0;3.9727,5.303,0;3.8008,3.6923,0;.9731,11.1352,0;2.45,11.8004,0;-.673,2.8406,0;-3.9723,3.9154,0;2.1335,5.8678,0;1.4147,9.2625,0;.5008,1.5426,0;-5.6854,3.558,0;3.2996,4.5629,0;1.9518,10.928,0;-1.8296,7.6874,0;-2.6356,2.4174,0;2.7624,7.7744,0;-.5434,4.6423,0;-3.0158,5.4478,0;.3281,5.93,0;-.2105,8.4739,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-7.2192,4.9758,0;-6.6057,5.2437,0;-7.607,3.536,0;-7.6722,4.2016,0;5.3756,4.793,0;5.041,5.3728,0;4.8326,3.4041,0;5.2804,3.901,0;.7047,12.6036,0;.3732,12.0219,0;2.1776,12.8365,0;1.5226,12.9719,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-5.7321,5.0501,0;-5.2876,4.5509,0;-6.3587,2.7204,0;-7.0125,2.8644,0;4.2231,5.7358,0;3.5691,5.5981,0;3.344,3.4892,0;3.9554,3.2168,0;.4731,11.1327,0;.9223,10.6377,0;2.8561,11.5087,0;2.7823,12.174,0;-.3021,3.1759,0;-1.0438,2.5052,0;-3.8702,3.426,0;-4.0744,4.4049,0;1.7606,5.5346,0;2.5063,6.201,0;1.8905,9.109,0;.9388,9.416,0;-2.3013,2.0456,0;3.0967,7.4026,0;.835,1.9145,0;-5.5333,3.0817,0;2.8943,4.27,0;2.4093,10.7262,0;
Duplicates	CHEMBL101282_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101282_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101282_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101282_p7.sdf