CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100297_p0 (318)

Formula C₃₆H₄₁N₅O₂S

MW 607.81

InChIKey PLLWRXKRZRSORW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 85

Number_Heavy_Atoms 44

Number_Rings 6

Number_Bonds 90

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.05

logP 6.0256

PSA 100.74

MR 185.668

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 22.47173

PM7_Total_Energy_ev -6672.91044

PM7_Electronic_Energy_ev -76666.20714

PM7_Dipole_Debye 3.29902

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.201

PM7_LUMO_Energy_ev -0.285

PM7_COSMO_Area_square_ang 569.88

PM7_COSMO_Volue_cubic_ang 760.16

PM7_Electron_Affinity_ev 0.285

PM7_Ionization_Energy_ev 8.201

PM7_Energy_Gap_ev 7.916

PM7_Global_Hardness_ev 3.958

PM7_Global_Softness_ev 0.25265285497726125

PM7_Chemical_Potential_ev -4.243

PM7_Electronigativity_ev 4.243

PM7_Back_Donation_Energy_ev -0.9895

PM7_Electrophilicity_ev 2.274260864072764

OPENEYE_Name ~{N}1,~{N}2-bis[2-(1~{H}-indol-3-yl)ethyl]-~{N}1-methyl-~{N}2-(3-thiomorpholinopropyl)phthalamide

SMILES c1ccc2c(c1)c(c[nH]2)CCN(C(=O)c3ccccc3C(=O)N(CCc4c[nH]c5c4cccc5)CCCN6CCSCC6)C

Canonical_SMILES O=C(c1ccccc1C(=O)N(CCc1c[nH]c2c1cccc2)CCCN1CCSCC1)N(CCc1c[nH]c2c1cccc2)C

InChI 1/C36H41N5O2S/c1-39(19-15-27-25-37-33-13-6-4-9-29(27)33)35(42)31-11-2-3-12-32(31)36(43)41(18-8-17-40-21-23-44-24-22-40)20-16-28-26-38-34-14-7-5-10-30(28)34/h2-7,9-14,25-26,37-38H,8,15-24H2,1H3

InChI_3D 1S/C36H41N5O2S/c1-39(19-15-27-25-37-33-13-6-4-9-29(27)33)35(42)31-11-2-3-12-32(31)36(43)41(18-8-17-40-21-23-44-24-22-40)20-16-28-26-38-34-14-7-5-10-30(28)34/h2-7,9-14,25-26,37-38H,8,15-24H2,1H3

AuxInfo 1/0/N:29,3,4,1,2,5,6,32,7,8,9,10,11,12,30,31,33,36,34,35,25,26,27,28,13,14,19,20,15,16,17,18,21,22,23,24,37,38,40,39,41,42,43,44/E:(21,22)(23,24)/rA:85nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;d2;s1;s2;s3;s4;s5;s6;;;d7;d8;d9;d10s17;d13s15;d14s16;d11s15;d12s16;s17;s18;;;s25;s26;;s19;s20;;s32;s30;s31;s32;s13s21;s14s22;s25s26s33;s23s29s34;s24s35s36;d23;d24;s27s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;/rC:;7.193,-8.8441,0;4.7736,-6.7342,0;5.7506,-6.9478,0;0,1.0058,0;7.7817,-9.6596,0;.868,-.4978,0;7.6054,-7.9324,0;4.4647,-5.783,0;6.4254,-6.2029,0;.868,1.5138,0;8.7828,-9.5634,0;3.2858,.5023,0;10.1511,-7.3281,0;1.736,-.0012,0;8.5998,-7.827,0;5.1395,-5.0381,0;6.1233,-5.2442,0;2.6938,-.3125,0;9.1942,-7.014,0;1.736,1.0058,0;9.1892,-8.6435,0;4.5988,-3.3737,0;7.2982,-3.9472,0;11.9381,-1.4072,0;10.6522,-.2424,0;12.6129,-.6622,0;11.3271,.5026,0;2.9515,-3.9088,0;3.0028,-1.2636,0;8.888,-6.062,0;9.6184,-2.6758,0;10.2898,-1.9346,0;3.3117,-2.2146,0;8.5819,-5.11,0;8.9471,-3.4169,0;2.6938,1.3169,0;10.1479,-8.3351,0;10.9612,-1.1935,0;3.6207,-3.1657,0;8.2757,-4.158,0;5.268,-2.6306,0;6.992,-2.9952,0;12.3108,.2965,0;-.4327,-.2506,0;6.6955,-8.8941,0;4.438,-7.1047,0;5.903,-7.4241,0;-.4337,1.2545,0;7.5756,-10.1151,0;.8677,-.9978,0;7.3125,-7.5272,0;3.9758,-5.6783,0;6.9139,-6.3097,0;.868,2.0138,0;9.0755,-9.9688,0;3.7858,.5023,0;10.5565,-7.0355,0;11.7485,-1.8699,0;12.3611,-1.6738,0;10.3452,.1522,0;10.2105,-.4767,0;12.9188,-1.0577,0;13.056,-.4305,0;11.5139,.9664,0;10.9033,.768,0;3.3231,-4.2434,0;2.58,-3.5742,0;2.617,-4.2804,0;3.4783,-1.1091,0;2.5272,-1.4181,0;9.364,-5.9089,0;8.4121,-6.2151,0;9.2479,-2.3401,0;9.989,-3.0115,0;10.6604,-2.2703,0;9.9192,-1.599,0;3.7873,-2.0602,0;2.8362,-2.3691,0;9.0579,-4.9569,0;8.1059,-5.2631,0;8.5765,-3.0812,0;9.3176,-3.7526,0;2.8483,1.7924,0;10.5515,-8.6302,0;

Duplicates CHEMBL100297_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100297_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100297_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100297_p0.sdf

Formula	C₃₆H₄₁N₅O₂S
MW	607.81
InChIKey	PLLWRXKRZRSORW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	85
Number_Heavy_Atoms	44
Number_Rings	6
Number_Bonds	90
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.05
logP	6.0256
PSA	100.74
MR	185.668
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	22.47173
PM7_Total_Energy_ev	-6672.91044
PM7_Electronic_Energy_ev	-76666.20714
PM7_Dipole_Debye	3.29902
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.201
PM7_LUMO_Energy_ev	-0.285
PM7_COSMO_Area_square_ang	569.88
PM7_COSMO_Volue_cubic_ang	760.16
PM7_Electron_Affinity_ev	0.285
PM7_Ionization_Energy_ev	8.201
PM7_Energy_Gap_ev	7.916
PM7_Global_Hardness_ev	3.958
PM7_Global_Softness_ev	0.25265285497726125
PM7_Chemical_Potential_ev	-4.243
PM7_Electronigativity_ev	4.243
PM7_Back_Donation_Energy_ev	-0.9895
PM7_Electrophilicity_ev	2.274260864072764
OPENEYE_Name	~{N}1,~{N}2-bis[2-(1~{H}-indol-3-yl)ethyl]-~{N}1-methyl-~{N}2-(3-thiomorpholinopropyl)phthalamide
SMILES	c1ccc2c(c1)c(c[nH]2)CCN(C(=O)c3ccccc3C(=O)N(CCc4c[nH]c5c4cccc5)CCCN6CCSCC6)C
Canonical_SMILES	O=C(c1ccccc1C(=O)N(CCc1c[nH]c2c1cccc2)CCCN1CCSCC1)N(CCc1c[nH]c2c1cccc2)C
InChI	1/C36H41N5O2S/c1-39(19-15-27-25-37-33-13-6-4-9-29(27)33)35(42)31-11-2-3-12-32(31)36(43)41(18-8-17-40-21-23-44-24-22-40)20-16-28-26-38-34-14-7-5-10-30(28)34/h2-7,9-14,25-26,37-38H,8,15-24H2,1H3
InChI_3D	1S/C36H41N5O2S/c1-39(19-15-27-25-37-33-13-6-4-9-29(27)33)35(42)31-11-2-3-12-32(31)36(43)41(18-8-17-40-21-23-44-24-22-40)20-16-28-26-38-34-14-7-5-10-30(28)34/h2-7,9-14,25-26,37-38H,8,15-24H2,1H3
AuxInfo	1/0/N:29,3,4,1,2,5,6,32,7,8,9,10,11,12,30,31,33,36,34,35,25,26,27,28,13,14,19,20,15,16,17,18,21,22,23,24,37,38,40,39,41,42,43,44/E:(21,22)(23,24)/rA:85nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;d2;s1;s2;s3;s4;s5;s6;;;d7;d8;d9;d10s17;d13s15;d14s16;d11s15;d12s16;s17;s18;;;s25;s26;;s19;s20;;s32;s30;s31;s32;s13s21;s14s22;s25s26s33;s23s29s34;s24s35s36;d23;d24;s27s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;/rC:;7.193,-8.8441,0;4.7736,-6.7342,0;5.7506,-6.9478,0;0,1.0058,0;7.7817,-9.6596,0;.868,-.4978,0;7.6054,-7.9324,0;4.4647,-5.783,0;6.4254,-6.2029,0;.868,1.5138,0;8.7828,-9.5634,0;3.2858,.5023,0;10.1511,-7.3281,0;1.736,-.0012,0;8.5998,-7.827,0;5.1395,-5.0381,0;6.1233,-5.2442,0;2.6938,-.3125,0;9.1942,-7.014,0;1.736,1.0058,0;9.1892,-8.6435,0;4.5988,-3.3737,0;7.2982,-3.9472,0;11.9381,-1.4072,0;10.6522,-.2424,0;12.6129,-.6622,0;11.3271,.5026,0;2.9515,-3.9088,0;3.0028,-1.2636,0;8.888,-6.062,0;9.6184,-2.6758,0;10.2898,-1.9346,0;3.3117,-2.2146,0;8.5819,-5.11,0;8.9471,-3.4169,0;2.6938,1.3169,0;10.1479,-8.3351,0;10.9612,-1.1935,0;3.6207,-3.1657,0;8.2757,-4.158,0;5.268,-2.6306,0;6.992,-2.9952,0;12.3108,.2965,0;-.4327,-.2506,0;6.6955,-8.8941,0;4.438,-7.1047,0;5.903,-7.4241,0;-.4337,1.2545,0;7.5756,-10.1151,0;.8677,-.9978,0;7.3125,-7.5272,0;3.9758,-5.6783,0;6.9139,-6.3097,0;.868,2.0138,0;9.0755,-9.9688,0;3.7858,.5023,0;10.5565,-7.0355,0;11.7485,-1.8699,0;12.3611,-1.6738,0;10.3452,.1522,0;10.2105,-.4767,0;12.9188,-1.0577,0;13.056,-.4305,0;11.5139,.9664,0;10.9033,.768,0;3.3231,-4.2434,0;2.58,-3.5742,0;2.617,-4.2804,0;3.4783,-1.1091,0;2.5272,-1.4181,0;9.364,-5.9089,0;8.4121,-6.2151,0;9.2479,-2.3401,0;9.989,-3.0115,0;10.6604,-2.2703,0;9.9192,-1.599,0;3.7873,-2.0602,0;2.8362,-2.3691,0;9.0579,-4.9569,0;8.1059,-5.2631,0;8.5765,-3.0812,0;9.3176,-3.7526,0;2.8483,1.7924,0;10.5515,-8.6302,0;
Duplicates	CHEMBL100297_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100297_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100297_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100297_p0.sdf