CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101282_p0 (1364)

Formula C₃₃H₄₆N₄O₃

MW 546.75

InChIKey NSLBOKYCJGVYMO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 86

Number_Heavy_Atoms 40

Number_Rings 6

Number_Bonds 91

Rotat_Bonds 12

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 3.96

logP 4.4636

PSA 70.49

MR 175.927

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -74.32126

PM7_Total_Energy_ev -6304.33154

PM7_Electronic_Energy_ev -69747.40943

PM7_Dipole_Debye 5.94693

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.408

PM7_LUMO_Energy_ev -0.238

PM7_COSMO_Area_square_ang 546.91

PM7_COSMO_Volue_cubic_ang 719.33

PM7_Electron_Affinity_ev 0.238

PM7_Ionization_Energy_ev 8.408

PM7_Energy_Gap_ev 8.17

PM7_Global_Hardness_ev 4.085

PM7_Global_Softness_ev 0.24479804161566707

PM7_Chemical_Potential_ev -4.323

PM7_Electronigativity_ev 4.323

PM7_Back_Donation_Energy_ev -1.02125

PM7_Electrophilicity_ev 2.287433170134639

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

SMILES c1c(cc(c(c1CN2CCCC2)O)CN3CCCC3)C(=O)c4cc(c(c(c4)CN5CCCC5)O)CN6CCCC6

Canonical_SMILES O=C(c1cc(CN2CCCC2)c(c(c1)CN1CCCC1)O)c1cc(CN2CCCC2)c(c(c1)CN1CCCC1)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

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

AuxInfo 1/0/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)/rA:86nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:1.369,4.044,0;.5036,5.5477,0;2.0189,7.4156,0;3.7539,7.4131,0;1.3675,5.044,0;2.8857,6.9168,0;.4977,3.5426,0;-.3676,5.0464,0;2.0204,8.4208,0;3.7553,8.4183,0;-.375,4.0413,0;2.8886,8.9272,0;2.8843,5.9168,0;;1.0015,0,0;-3.1737,7.2653,0;-3.6795,6.401,0;-.7988,10.6231,0;-1.2995,9.7558,0;7.0801,9.7389,0;6.5844,10.6092,0;-.3065,.9518,0;1.3133,.9518,0;-2.1974,7.0491,0;-3.0156,5.6511,0;.1788,10.4127,0;-.6311,9.0099,0;6.4047,9.0016,0;5.603,10.4091,0;.4993,2.5426,0;-1.2315,5.5502,0;1.1536,8.9194,0;4.6236,8.9145,0;.5008,1.5426,0;-2.0953,6.0539,0;.2868,9.4181,0;5.4918,9.4107,0;3.7496,5.4156,0;-1.2417,3.5425,0;2.89,9.9272,0;1.802,3.794,0;.5051,6.0477,0;1.5859,7.1656,0;4.1862,7.1619,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-3.6291,7.4718,0;-3.0155,7.7397,0;-4.0169,6.0319,0;-4.0821,6.6976,0;-1.2554,10.8269,0;-.6434,11.0984,0;-1.6347,9.3848,0;-1.7038,10.05,0;7.4865,10.0301,0;7.4118,9.3648,0;6.4335,11.0859,0;7.0426,10.8095,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-2.1419,7.546,0;-1.6974,7.0469,0;-2.7686,5.2164,0;-3.4223,5.3603,0;.2313,10.9099,0;.6788,10.4134,0;-.3816,8.5766,0;-1.0361,8.7167,0;6.8072,8.7051,0;6.1527,8.5697,0;5.1031,10.4126,0;5.5546,10.9068,0;.9993,2.5434,0;-.0007,2.5418,0;-1.4833,5.1183,0;-.9796,5.9821,0;.9042,8.486,0;1.4029,9.3528,0;4.3754,9.3486,0;4.8717,8.4804,0;-1.2424,3.0425,0;2.4573,10.1778,0;

Duplicates CHEMBL101282_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101282_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101282_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101282_p0.sdf

Formula	C₃₃H₄₆N₄O₃
MW	546.75
InChIKey	NSLBOKYCJGVYMO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	86
Number_Heavy_Atoms	40
Number_Rings	6
Number_Bonds	91
Rotat_Bonds	12
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	3.96
logP	4.4636
PSA	70.49
MR	175.927
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-74.32126
PM7_Total_Energy_ev	-6304.33154
PM7_Electronic_Energy_ev	-69747.40943
PM7_Dipole_Debye	5.94693
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.408
PM7_LUMO_Energy_ev	-0.238
PM7_COSMO_Area_square_ang	546.91
PM7_COSMO_Volue_cubic_ang	719.33
PM7_Electron_Affinity_ev	0.238
PM7_Ionization_Energy_ev	8.408
PM7_Energy_Gap_ev	8.17
PM7_Global_Hardness_ev	4.085
PM7_Global_Softness_ev	0.24479804161566707
PM7_Chemical_Potential_ev	-4.323
PM7_Electronigativity_ev	4.323
PM7_Back_Donation_Energy_ev	-1.02125
PM7_Electrophilicity_ev	2.287433170134639
OPENEYE_Name	bis[4-hydroxy-3,5-bis(pyrrolidin-1-ylmethyl)phenyl]methanone
SMILES	c1c(cc(c(c1CN2CCCC2)O)CN3CCCC3)C(=O)c4cc(c(c(c4)CN5CCCC5)O)CN6CCCC6
Canonical_SMILES	O=C(c1cc(CN2CCCC2)c(c(c1)CN1CCCC1)O)c1cc(CN2CCCC2)c(c(c1)CN1CCCC1)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
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
AuxInfo	1/0/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)/rA:86nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:1.369,4.044,0;.5036,5.5477,0;2.0189,7.4156,0;3.7539,7.4131,0;1.3675,5.044,0;2.8857,6.9168,0;.4977,3.5426,0;-.3676,5.0464,0;2.0204,8.4208,0;3.7553,8.4183,0;-.375,4.0413,0;2.8886,8.9272,0;2.8843,5.9168,0;;1.0015,0,0;-3.1737,7.2653,0;-3.6795,6.401,0;-.7988,10.6231,0;-1.2995,9.7558,0;7.0801,9.7389,0;6.5844,10.6092,0;-.3065,.9518,0;1.3133,.9518,0;-2.1974,7.0491,0;-3.0156,5.6511,0;.1788,10.4127,0;-.6311,9.0099,0;6.4047,9.0016,0;5.603,10.4091,0;.4993,2.5426,0;-1.2315,5.5502,0;1.1536,8.9194,0;4.6236,8.9145,0;.5008,1.5426,0;-2.0953,6.0539,0;.2868,9.4181,0;5.4918,9.4107,0;3.7496,5.4156,0;-1.2417,3.5425,0;2.89,9.9272,0;1.802,3.794,0;.5051,6.0477,0;1.5859,7.1656,0;4.1862,7.1619,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-3.6291,7.4718,0;-3.0155,7.7397,0;-4.0169,6.0319,0;-4.0821,6.6976,0;-1.2554,10.8269,0;-.6434,11.0984,0;-1.6347,9.3848,0;-1.7038,10.05,0;7.4865,10.0301,0;7.4118,9.3648,0;6.4335,11.0859,0;7.0426,10.8095,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-2.1419,7.546,0;-1.6974,7.0469,0;-2.7686,5.2164,0;-3.4223,5.3603,0;.2313,10.9099,0;.6788,10.4134,0;-.3816,8.5766,0;-1.0361,8.7167,0;6.8072,8.7051,0;6.1527,8.5697,0;5.1031,10.4126,0;5.5546,10.9068,0;.9993,2.5434,0;-.0007,2.5418,0;-1.4833,5.1183,0;-.9796,5.9821,0;.9042,8.486,0;1.4029,9.3528,0;4.3754,9.3486,0;4.8717,8.4804,0;-1.2424,3.0425,0;2.4573,10.1778,0;
Duplicates	CHEMBL101282_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101282_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101282_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101282_p0.sdf