CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106334_s0_p7 (6661)

Formula C₃₅H₄₁N₄O₃

MW 565.73

InChIKey CBNOGVWRWFAMFM-QWAPUQEBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 83

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 87

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.59

logP 5.3546

PSA 66.32

MR 176.383

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 101.73667

PM7_Total_Energy_ev -6476.04554

PM7_Electronic_Energy_ev -74075.44678

PM7_Dipole_Debye 5.62618

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.024

PM7_LUMO_Energy_ev -3.575

PM7_COSMO_Area_square_ang 526.39

PM7_COSMO_Volue_cubic_ang 729.63

PM7_Electron_Affinity_ev 3.575

PM7_Ionization_Energy_ev 11.024

PM7_Energy_Gap_ev 7.449

PM7_Global_Hardness_ev 3.7245

PM7_Global_Softness_ev 0.26849241508927374

PM7_Chemical_Potential_ev -7.2995

PM7_Electronigativity_ev 7.2995

PM7_Back_Donation_Energy_ev -0.931125

PM7_Electrophilicity_ev 7.153000436300174

OPENEYE_Name ~{N}-[(1~{S})-1-[[acetyl-[(2-methoxyphenyl)methyl]amino]methyl]-2-(1-naphthyl)ethyl]-2-(4-phenylpiperazin-1-ium-1-yl)acetamide

SMILES c1ccc(cc1)N2CC[NH+](CC2)CC(=O)NC(Cc3cccc4c3cccc4)CN(C(=O)C)Cc5ccccc5OC

Canonical_SMILES COc1ccccc1CN(C(=O)C)C[C@H](Cc1cccc2c1cccc2)NC(=O)C[NH+]1CCN(CC1)c1ccccc1

InChI 1/C35H40N4O3/c1-27(40)39(24-30-12-7-9-18-34(30)42-2)25-31(23-29-14-10-13-28-11-6-8-17-33(28)29)36-35(41)26-37-19-21-38(22-20-37)32-15-4-3-5-16-32/h3-18,31H,19-26H2,1-2H3,(H,36,41)/p+1/fC35H41N4O3/h36-37H/q+1

InChI_3D 1S/C35H40N4O3/c1-27(40)39(24-30-12-7-9-18-34(30)42-2)25-31(23-29-14-10-13-28-11-6-8-17-33(28)29)36-35(41)26-37-19-21-38(22-20-37)32-15-4-3-5-16-32/h3-18,31H,19-26H2,1-2H3,(H,36,41)/p+1/t31-/m0/s1

AuxInfo 1/1/N:29,30,1,5,6,2,4,3,7,8,9,12,11,13,14,15,10,16,27,28,25,26,31,32,34,33,23,17,19,20,35,21,18,22,24,38,37,36,39,40,41,42/E:(4,5)(15,16)(19,20)(21,22)/F:m/E:m/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;d1;s1;d4;;s2;s3;d8;s4;s8;s5;d6;s7;d9s11;d10s17;d13s18;d12;d14s15;d16s20;;;;;s25;s26;s23;;s19;s20;s24;;s31s34;s21s25s26;s27s28s33;s24s35;s23s32s34;d23;d24;s22s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s38;s37;/rC:.8674,-3.508,0;-.2058,9.5719,0;-.9733,8.9219,0;-6.3259,4.4032,0;-.0001,-3.0105,0;1.7349,-3.0105,0;-6.5073,5.3866,0;2.0383,6.9189,0;.7349,9.2313,0;-.7998,7.9314,0;1.8577,7.9074,0;-5.3856,4.063,0;1.27,6.2699,0;-.0001,-2.0053,0;1.7349,-2.0053,0;-5.7404,6.0365,0;.9168,8.2463,0;.1486,7.5973,0;.3212,6.6095,0;-4.6187,4.7129,0;.8674,-1.4976,0;-4.7922,5.7029,0;-2.5624,3.048,0;-.9043,3.6158,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-3.3272,2.4037,0;-2.5158,6.4969,0;-.4436,5.9652,0;-3.6783,4.3727,0;-.2601,2.851,0;-1.9732,4.6767,0;-1.2084,5.321,0;.8674,-.4976,0;.8674,1.5126,0;-.5641,4.5562,0;-2.738,4.0324,0;-1.6221,2.7078,0;-1.8888,3.4403,0;-3.4571,6.8343,0;.8674,-4.008,0;-.2942,10.064,0;-1.4434,9.0921,0;-6.7074,4.0799,0;-.4328,-3.2611,0;2.1675,-3.2611,0;-6.9782,5.5546,0;2.5089,6.7501,0;1.1164,9.5546,0;-1.1814,7.6083,0;2.2392,8.2306,0;-5.297,3.5709,0;1.3589,5.7779,0;-.4338,-1.7566,0;2.1686,-1.7566,0;-5.8311,6.5282,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-3.0051,2.0213,0;-3.6494,2.7861,0;-3.7096,2.0816,0;-2.6845,6.0262,0;-2.3471,6.9676,0;-2.0451,6.3282,0;-.1214,5.5828,0;-.7657,6.3476,0;-3.5082,4.8428,0;-3.8484,3.9025,0;.1223,3.1731,0;-.6425,2.5289,0;-1.651,4.2943,0;-2.2953,5.0591,0;-1.5305,5.7034,0;-.0719,4.6439,0;1.1895,1.895,0;

Duplicates CHEMBL106334_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106334_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106334_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106334_s0_p7.sdf

Formula	C₃₅H₄₁N₄O₃
MW	565.73
InChIKey	CBNOGVWRWFAMFM-QWAPUQEBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	83
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	87
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.59
logP	5.3546
PSA	66.32
MR	176.383
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	101.73667
PM7_Total_Energy_ev	-6476.04554
PM7_Electronic_Energy_ev	-74075.44678
PM7_Dipole_Debye	5.62618
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.024
PM7_LUMO_Energy_ev	-3.575
PM7_COSMO_Area_square_ang	526.39
PM7_COSMO_Volue_cubic_ang	729.63
PM7_Electron_Affinity_ev	3.575
PM7_Ionization_Energy_ev	11.024
PM7_Energy_Gap_ev	7.449
PM7_Global_Hardness_ev	3.7245
PM7_Global_Softness_ev	0.26849241508927374
PM7_Chemical_Potential_ev	-7.2995
PM7_Electronigativity_ev	7.2995
PM7_Back_Donation_Energy_ev	-0.931125
PM7_Electrophilicity_ev	7.153000436300174
OPENEYE_Name	~{N}-[(1~{S})-1-[[acetyl-[(2-methoxyphenyl)methyl]amino]methyl]-2-(1-naphthyl)ethyl]-2-(4-phenylpiperazin-1-ium-1-yl)acetamide
SMILES	c1ccc(cc1)N2CC[NH+](CC2)CC(=O)NC(Cc3cccc4c3cccc4)CN(C(=O)C)Cc5ccccc5OC
Canonical_SMILES	COc1ccccc1CN(C(=O)C)C[C@H](Cc1cccc2c1cccc2)NC(=O)C[NH+]1CCN(CC1)c1ccccc1
InChI	1/C35H40N4O3/c1-27(40)39(24-30-12-7-9-18-34(30)42-2)25-31(23-29-14-10-13-28-11-6-8-17-33(28)29)36-35(41)26-37-19-21-38(22-20-37)32-15-4-3-5-16-32/h3-18,31H,19-26H2,1-2H3,(H,36,41)/p+1/fC35H41N4O3/h36-37H/q+1
InChI_3D	1S/C35H40N4O3/c1-27(40)39(24-30-12-7-9-18-34(30)42-2)25-31(23-29-14-10-13-28-11-6-8-17-33(28)29)36-35(41)26-37-19-21-38(22-20-37)32-15-4-3-5-16-32/h3-18,31H,19-26H2,1-2H3,(H,36,41)/p+1/t31-/m0/s1
AuxInfo	1/1/N:29,30,1,5,6,2,4,3,7,8,9,12,11,13,14,15,10,16,27,28,25,26,31,32,34,33,23,17,19,20,35,21,18,22,24,38,37,36,39,40,41,42/E:(4,5)(15,16)(19,20)(21,22)/F:m/E:m/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;d1;s1;d4;;s2;s3;d8;s4;s8;s5;d6;s7;d9s11;d10s17;d13s18;d12;d14s15;d16s20;;;;;s25;s26;s23;;s19;s20;s24;;s31s34;s21s25s26;s27s28s33;s24s35;s23s32s34;d23;d24;s22s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s38;s37;/rC:.8674,-3.508,0;-.2058,9.5719,0;-.9733,8.9219,0;-6.3259,4.4032,0;-.0001,-3.0105,0;1.7349,-3.0105,0;-6.5073,5.3866,0;2.0383,6.9189,0;.7349,9.2313,0;-.7998,7.9314,0;1.8577,7.9074,0;-5.3856,4.063,0;1.27,6.2699,0;-.0001,-2.0053,0;1.7349,-2.0053,0;-5.7404,6.0365,0;.9168,8.2463,0;.1486,7.5973,0;.3212,6.6095,0;-4.6187,4.7129,0;.8674,-1.4976,0;-4.7922,5.7029,0;-2.5624,3.048,0;-.9043,3.6158,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-3.3272,2.4037,0;-2.5158,6.4969,0;-.4436,5.9652,0;-3.6783,4.3727,0;-.2601,2.851,0;-1.9732,4.6767,0;-1.2084,5.321,0;.8674,-.4976,0;.8674,1.5126,0;-.5641,4.5562,0;-2.738,4.0324,0;-1.6221,2.7078,0;-1.8888,3.4403,0;-3.4571,6.8343,0;.8674,-4.008,0;-.2942,10.064,0;-1.4434,9.0921,0;-6.7074,4.0799,0;-.4328,-3.2611,0;2.1675,-3.2611,0;-6.9782,5.5546,0;2.5089,6.7501,0;1.1164,9.5546,0;-1.1814,7.6083,0;2.2392,8.2306,0;-5.297,3.5709,0;1.3589,5.7779,0;-.4338,-1.7566,0;2.1686,-1.7566,0;-5.8311,6.5282,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-3.0051,2.0213,0;-3.6494,2.7861,0;-3.7096,2.0816,0;-2.6845,6.0262,0;-2.3471,6.9676,0;-2.0451,6.3282,0;-.1214,5.5828,0;-.7657,6.3476,0;-3.5082,4.8428,0;-3.8484,3.9025,0;.1223,3.1731,0;-.6425,2.5289,0;-1.651,4.2943,0;-2.2953,5.0591,0;-1.5305,5.7034,0;-.0719,4.6439,0;1.1895,1.895,0;
Duplicates	CHEMBL106334_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106334_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106334_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106334_s0_p7.sdf