CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI33534_p0 (10570)

Formula C₃₅H₄₃N₇O₂

MW 593.77

InChIKey RKPYSYRMIXRZJT-AKEVKKPTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 87

Number_Heavy_Atoms 44

Number_Rings 6

Number_Bonds 92

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.78

logP 6.1412

PSA 92.84

MR 189.089

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 34.4928

PM7_Total_Energy_ev -6772.45046

PM7_Electronic_Energy_ev -67535.16426

PM7_Dipole_Debye 1.31237

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.258

PM7_LUMO_Energy_ev -1.473

PM7_COSMO_Area_square_ang 641.43

PM7_COSMO_Volue_cubic_ang 732.47

PM7_Electron_Affinity_ev 1.473

PM7_Ionization_Energy_ev 7.258

PM7_Energy_Gap_ev 5.785

PM7_Global_Hardness_ev 2.8925

PM7_Global_Softness_ev 0.34572169403630076

PM7_Chemical_Potential_ev -4.3655

PM7_Electronigativity_ev 4.3655

PM7_Back_Donation_Energy_ev -0.723125

PM7_Electrophilicity_ev 3.2943111927398445

OPENEYE_Name ~{N}-[9-[4-(dimethylamino)anilino]-6-(3-pyrrolidin-1-ylpropanoylamino)acridin-3-yl]-3-pyrrolidin-1-yl-propanamide

SMILES c1cc(cc2c1c(c3ccc(cc3n2)NC(=O)CCN4CCCC4)Nc5ccc(cc5)N(C)C)NC(=O)CCN6CCCC6

Canonical_SMILES O=C(Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2)N(C)C)ccc(c1)NC(=O)CCN1CCCC1)CCN1CCCC1

InChI 1/C35H43N7O2/c1-40(2)28-11-7-25(8-12-28)38-35-29-13-9-26(36-33(43)15-21-41-17-3-4-18-41)23-31(29)39-32-24-27(10-14-30(32)35)37-34(44)16-22-42-19-5-6-20-42/h7-14,23-24H,3-6,15-22H2,1-2H3,(H,36,43)(H,37,44)(H,38,39)/f/h36-38H

InChI_3D 1S/C35H43N7O2/c1-40(2)28-11-7-25(8-12-28)38-35-29-13-9-26(36-33(43)15-21-41-17-3-4-18-41)23-31(29)39-32-24-27(10-14-30(32)35)37-34(44)16-22-42-19-5-6-20-42/h7-14,23-24H,3-6,15-22H2,1-2H3,(H,36,43)(H,37,44)(H,38,39)

AuxInfo 1/1/N:30,31,22,23,24,25,5,6,3,4,7,8,1,2,32,33,26,27,28,29,34,35,9,10,15,17,18,16,11,12,13,14,20,21,19,40,41,39,36,42,37,38,43,44/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)(26,27)(29,30)(31,32)(33,34)(36,37)(41,42)(43,44)/gE:(1,2)/F:m/E:m/rA:87nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;d5;s6;;;s1;s2;s9d11;s10s12;s5d6;s7d8;s3d9;s4d10;s11d12;;;;s22;;s24;s22;s23;s24;s25;;;s20;s21;s32;s33;s13d14;s26s27s34;s28s29s35;s15s19;s17s20;s18s21;s16s30s31;d20;d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s39;s40;s41;/rC:.8679,.5079,0;4.3415,.5094,0;;5.2154,.0028,0;1.0789,4.1277,0;.2154,2.6228,0;.207,4.6279,0;-.6565,3.1231,0;.8679,-1.5033,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;1.0786,3.1276,0;-.6651,4.1282,0;0,-1.0057,0;5.2158,-1.0053,0;2.6012,.5067,0;-.8638,-2.507,0;6.9478,-1.0071,0;-5.0459,-4.3485,0;-4.5452,-5.2158,0;10.6268,-3.7176,0;11.1298,-2.8515,0;-4.3749,-3.6072,0;-3.565,-5.01,0;9.6498,-3.5046,0;10.4633,-2.1039,0;-1.5351,5.6259,0;-2.3971,4.1236,0;-1.729,-3.0083,0;7.8134,-1.508,0;-2.5943,-3.5096,0;8.6789,-2.0089,0;2.6038,-1.5046,0;-3.4596,-4.0109,0;9.5444,-2.5098,0;2.5965,2.2567,0;-.8653,-1.507,0;6.0813,-1.5062,0;-1.5324,4.6259,0;.003,-3.0057,0;6.9489,-.0071,0;.8679,1.0079,0;4.3406,1.0094,0;-.4337,.2487,0;5.6486,.2525,0;1.5116,4.3782,0;.2175,2.1228,0;.2071,5.1279,0;-1.0881,2.8706,0;.8677,-2.0033,0;4.3417,-2.0068,0;-5.4507,-4.642,0;-5.3798,-3.9763,0;-4.3915,-5.6916,0;-5.0021,-5.4188,0;11.0829,-3.9225,0;10.4702,-4.1924,0;11.4659,-2.4814,0;11.5333,-3.1468,0;-4.7792,-3.313,0;-4.1255,-3.1738,0;-3.065,-5.0105,0;-3.5136,-5.5073,0;9.596,-4.0017,0;9.1498,-3.504,0;10.2149,-1.67,0;10.8691,-1.8118,0;-1.0351,5.6272,0;-2.0351,5.6245,0;-1.5365,6.1259,0;-2.6483,4.5559,0;-2.146,3.6912,0;-2.8295,3.8724,0;-1.4784,-3.4409,0;-1.9797,-2.5757,0;8.0638,-1.0752,0;7.5629,-1.9407,0;-2.3437,-3.9422,0;-2.845,-3.077,0;8.9293,-1.5761,0;8.4284,-2.4416,0;3.0289,2.5078,0;-1.2987,-1.2577,0;6.0808,-2.0062,0;

Duplicates ChEBI33534_p0;ChEBI39440_m1_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033500-0000033749/ChEBI33534_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033500-0000033749/ChEBI33534_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033500-0000033749/ChEBI33534_p0.sdf

Formula	C₃₅H₄₃N₇O₂
MW	593.77
InChIKey	RKPYSYRMIXRZJT-AKEVKKPTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	87
Number_Heavy_Atoms	44
Number_Rings	6
Number_Bonds	92
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.78
logP	6.1412
PSA	92.84
MR	189.089
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	34.4928
PM7_Total_Energy_ev	-6772.45046
PM7_Electronic_Energy_ev	-67535.16426
PM7_Dipole_Debye	1.31237
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.258
PM7_LUMO_Energy_ev	-1.473
PM7_COSMO_Area_square_ang	641.43
PM7_COSMO_Volue_cubic_ang	732.47
PM7_Electron_Affinity_ev	1.473
PM7_Ionization_Energy_ev	7.258
PM7_Energy_Gap_ev	5.785
PM7_Global_Hardness_ev	2.8925
PM7_Global_Softness_ev	0.34572169403630076
PM7_Chemical_Potential_ev	-4.3655
PM7_Electronigativity_ev	4.3655
PM7_Back_Donation_Energy_ev	-0.723125
PM7_Electrophilicity_ev	3.2943111927398445
OPENEYE_Name	~{N}-[9-[4-(dimethylamino)anilino]-6-(3-pyrrolidin-1-ylpropanoylamino)acridin-3-yl]-3-pyrrolidin-1-yl-propanamide
SMILES	c1cc(cc2c1c(c3ccc(cc3n2)NC(=O)CCN4CCCC4)Nc5ccc(cc5)N(C)C)NC(=O)CCN6CCCC6
Canonical_SMILES	O=C(Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2)N(C)C)ccc(c1)NC(=O)CCN1CCCC1)CCN1CCCC1
InChI	1/C35H43N7O2/c1-40(2)28-11-7-25(8-12-28)38-35-29-13-9-26(36-33(43)15-21-41-17-3-4-18-41)23-31(29)39-32-24-27(10-14-30(32)35)37-34(44)16-22-42-19-5-6-20-42/h7-14,23-24H,3-6,15-22H2,1-2H3,(H,36,43)(H,37,44)(H,38,39)/f/h36-38H
InChI_3D	1S/C35H43N7O2/c1-40(2)28-11-7-25(8-12-28)38-35-29-13-9-26(36-33(43)15-21-41-17-3-4-18-41)23-31(29)39-32-24-27(10-14-30(32)35)37-34(44)16-22-42-19-5-6-20-42/h7-14,23-24H,3-6,15-22H2,1-2H3,(H,36,43)(H,37,44)(H,38,39)
AuxInfo	1/1/N:30,31,22,23,24,25,5,6,3,4,7,8,1,2,32,33,26,27,28,29,34,35,9,10,15,17,18,16,11,12,13,14,20,21,19,40,41,39,36,42,37,38,43,44/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)(26,27)(29,30)(31,32)(33,34)(36,37)(41,42)(43,44)/gE:(1,2)/F:m/E:m/rA:87nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;d5;s6;;;s1;s2;s9d11;s10s12;s5d6;s7d8;s3d9;s4d10;s11d12;;;;s22;;s24;s22;s23;s24;s25;;;s20;s21;s32;s33;s13d14;s26s27s34;s28s29s35;s15s19;s17s20;s18s21;s16s30s31;d20;d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s39;s40;s41;/rC:.8679,.5079,0;4.3415,.5094,0;;5.2154,.0028,0;1.0789,4.1277,0;.2154,2.6228,0;.207,4.6279,0;-.6565,3.1231,0;.8679,-1.5033,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;1.0786,3.1276,0;-.6651,4.1282,0;0,-1.0057,0;5.2158,-1.0053,0;2.6012,.5067,0;-.8638,-2.507,0;6.9478,-1.0071,0;-5.0459,-4.3485,0;-4.5452,-5.2158,0;10.6268,-3.7176,0;11.1298,-2.8515,0;-4.3749,-3.6072,0;-3.565,-5.01,0;9.6498,-3.5046,0;10.4633,-2.1039,0;-1.5351,5.6259,0;-2.3971,4.1236,0;-1.729,-3.0083,0;7.8134,-1.508,0;-2.5943,-3.5096,0;8.6789,-2.0089,0;2.6038,-1.5046,0;-3.4596,-4.0109,0;9.5444,-2.5098,0;2.5965,2.2567,0;-.8653,-1.507,0;6.0813,-1.5062,0;-1.5324,4.6259,0;.003,-3.0057,0;6.9489,-.0071,0;.8679,1.0079,0;4.3406,1.0094,0;-.4337,.2487,0;5.6486,.2525,0;1.5116,4.3782,0;.2175,2.1228,0;.2071,5.1279,0;-1.0881,2.8706,0;.8677,-2.0033,0;4.3417,-2.0068,0;-5.4507,-4.642,0;-5.3798,-3.9763,0;-4.3915,-5.6916,0;-5.0021,-5.4188,0;11.0829,-3.9225,0;10.4702,-4.1924,0;11.4659,-2.4814,0;11.5333,-3.1468,0;-4.7792,-3.313,0;-4.1255,-3.1738,0;-3.065,-5.0105,0;-3.5136,-5.5073,0;9.596,-4.0017,0;9.1498,-3.504,0;10.2149,-1.67,0;10.8691,-1.8118,0;-1.0351,5.6272,0;-2.0351,5.6245,0;-1.5365,6.1259,0;-2.6483,4.5559,0;-2.146,3.6912,0;-2.8295,3.8724,0;-1.4784,-3.4409,0;-1.9797,-2.5757,0;8.0638,-1.0752,0;7.5629,-1.9407,0;-2.3437,-3.9422,0;-2.845,-3.077,0;8.9293,-1.5761,0;8.4284,-2.4416,0;3.0289,2.5078,0;-1.2987,-1.2577,0;6.0808,-2.0062,0;
Duplicates	ChEBI33534_p0;ChEBI39440_m1_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033500-0000033749/ChEBI33534_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033500-0000033749/ChEBI33534_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033500-0000033749/ChEBI33534_p0.sdf