CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111648_s0_p0 (12707)

Formula C₃₀H₄₅Cl₂N₇O₅

MW 654.64

InChIKey APQVCZXWHWWQGH-WKNSBEQJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 89

Number_Heavy_Atoms 44

Number_Rings 3

Number_Bonds 91

Rotat_Bonds 22

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 12

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 0.78

logP 3.5656

PSA 172.16

MR 179.821

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -215.86877

PM7_Total_Energy_ev -7607.45742

PM7_Electronic_Energy_ev -88670.44593

PM7_Dipole_Debye 7.34326

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.206

PM7_LUMO_Energy_ev 0.131

PM7_COSMO_Area_square_ang 554.74

PM7_COSMO_Volue_cubic_ang 809.19

PM7_Electron_Affinity_ev -0.131

PM7_Ionization_Energy_ev 8.206

PM7_Energy_Gap_ev 8.337

PM7_Global_Hardness_ev 4.1685

PM7_Global_Softness_ev 0.23989444644356483

PM7_Chemical_Potential_ev -4.0375

PM7_Electronigativity_ev 4.0375

PM7_Back_Donation_Energy_ev -1.042125

PM7_Electrophilicity_ev 1.955308414297709

OPENEYE_Name (2~{R})-1-[(2~{S})-2-[[(2~{S})-1-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoyl]pyrrolidine-2-carbonyl]amino]-5-guanidino-pentanoyl]pyrrolidine-2-carboxylic acid

SMILES c1cc(ccc1CCCC(=O)N2CCCC2C(=O)NC(C(=O)N3CCCC3C(=O)O)CCCNC(=N)N)N(CCCl)CCCl

Canonical_SMILES ClCCN(c1ccc(cc1)CCCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N1CCC[C@@H]1C(=O)O)CCCNC(=N)N)CCCl

InChI 1/C30H45Cl2N7O5/c31-14-19-37(20-15-32)22-12-10-21(11-13-22)5-1-9-26(40)38-17-3-7-24(38)27(41)36-23(6-2-16-35-30(33)34)28(42)39-18-4-8-25(39)29(43)44/h10-13,23-25H,1-9,14-20H2,(H,36,41)(H,43,44)(H4,33,34,35)/f/h33,35-36,43H,34H2

InChI_3D 1S/C30H45Cl2N7O5/c31-14-19-37(20-15-32)22-12-10-21(11-13-22)5-1-9-26(40)38-17-3-7-24(38)27(41)36-23(6-2-16-35-30(33)34)28(42)39-18-4-8-25(39)29(43)44/h10-13,23-25H,1-9,14-20H2,(H,36,41)(H,43,44)(H4,33,34,35)/t23-,24-,25+/m0/s1

AuxInfo 1/1/N:22,23,12,13,20,24,14,15,21,1,2,3,4,28,29,25,16,17,26,27,5,6,30,18,19,9,7,10,8,11,43,44,31,34,36,35,37,32,33,40,38,41,39,42/E:(10,11)(12,13)(14,15)(19,20)(31,32)(33,34)(43,44)/F:22,23,12,13,20,24,14,15,21,1,2,3,4,28,29,25,16,17,26,27,5,6,30,18,19,9,7,10,8,11,43,44,31,34,36,35,37,32,33,40,38,41,42,39/E:(10,11)(12,13)(14,15)(19,20)(31,32)/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;;s12;s13;s12;s13;s7s14;s8s15;s5;s9;s20s21;;s23;s23;;;s26;s27;s10s24;w11;s9s16s18;s10s17s19;s11;s7s30;s11s25;s6s26s27;d7;d8;d9;d10;s8;s28;s29;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s34;s34;s35;s36;s42;/rC:-3.8317,4.0335,0;-2.9665,5.5373,0;-4.703,4.5347,0;-3.8378,6.0386,0;-2.9679,4.5373,0;-4.7105,5.5398,0;2.2261,.5435,0;7.4944,-1.7361,0;.4993,2.5426,0;4.8618,.3132,0;6.577,4.4757,0;;4.6227,-2.2669,0;1.0015,0,0;5.619,-2.1655,0;-.3065,.9518,0;4.2213,-1.351,0;1.3133,.9518,0;5.8328,-1.187,0;-2.1011,4.0386,0;-.3675,3.0413,0;-1.2343,3.54,0;4.7657,2.5472,0;4.3573,1.6344,0;5.174,3.46,0;-6.4425,5.5372,0;-5.5788,7.0385,0;-7.3078,5.0359,0;-5.5803,8.0385,0;3.949,.7215,0;6.9853,5.3885,0;.5008,1.5426,0;4.9646,-.6815,0;7.1634,3.6656,0;3.0362,1.1299,0;5.5823,4.3729,0;-5.5773,6.0385,0;2.3289,-.4512,0;8.2409,-1.0707,0;1.3645,3.0439,0;5.6719,.8996,0;7.6974,-2.7153,0;-8.173,4.5345,0;-5.5819,9.0385,0;-3.8302,3.5335,0;-2.5335,5.7874,0;-5.1349,4.2828,0;-3.8371,6.5386,0;.0518,-.4973,0;-.4893,-.1031,0;4.7246,-2.7564,0;4.1464,-2.419,0;1.4904,-.1047,0;.9488,-.4972,0;6.116,-2.2201,0;5.617,-2.6655,0;-.7634,.7487,0;-.5571,1.3845,0;3.7874,-1.5993,0;3.9282,-.946,0;1.5638,1.3845,0;6.0381,-.7311,0;-1.8518,4.472,0;-2.3504,3.6052,0;-.1182,3.4747,0;-.6169,2.6079,0;-1.4836,3.1066,0;-.985,3.9733,0;4.3092,2.7514,0;5.2221,2.343,0;3.9009,1.8385,0;4.8138,1.4302,0;5.6304,3.2559,0;4.7176,3.6642,0;-6.6932,5.9698,0;-6.1919,5.1046,0;-5.0788,7.0393,0;-6.0788,7.0377,0;-7.5584,5.4685,0;-7.0571,4.6032,0;-5.0803,8.0393,0;-6.0803,8.0377,0;3.7448,.2651,0;6.6921,5.7935,0;6.9592,3.2092,0;7.6607,3.717,0;2.9848,1.6272,0;5.2891,4.7779,0;8.1722,-2.8721,0;

Duplicates CHEMBL111648_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111648_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111648_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111648_s0_p0.sdf

Formula	C₃₀H₄₅Cl₂N₇O₅
MW	654.64
InChIKey	APQVCZXWHWWQGH-WKNSBEQJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	89
Number_Heavy_Atoms	44
Number_Rings	3
Number_Bonds	91
Rotat_Bonds	22
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	12
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	0.78
logP	3.5656
PSA	172.16
MR	179.821
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-215.86877
PM7_Total_Energy_ev	-7607.45742
PM7_Electronic_Energy_ev	-88670.44593
PM7_Dipole_Debye	7.34326
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.206
PM7_LUMO_Energy_ev	0.131
PM7_COSMO_Area_square_ang	554.74
PM7_COSMO_Volue_cubic_ang	809.19
PM7_Electron_Affinity_ev	-0.131
PM7_Ionization_Energy_ev	8.206
PM7_Energy_Gap_ev	8.337
PM7_Global_Hardness_ev	4.1685
PM7_Global_Softness_ev	0.23989444644356483
PM7_Chemical_Potential_ev	-4.0375
PM7_Electronigativity_ev	4.0375
PM7_Back_Donation_Energy_ev	-1.042125
PM7_Electrophilicity_ev	1.955308414297709
OPENEYE_Name	(2~{R})-1-[(2~{S})-2-[[(2~{S})-1-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoyl]pyrrolidine-2-carbonyl]amino]-5-guanidino-pentanoyl]pyrrolidine-2-carboxylic acid
SMILES	c1cc(ccc1CCCC(=O)N2CCCC2C(=O)NC(C(=O)N3CCCC3C(=O)O)CCCNC(=N)N)N(CCCl)CCCl
Canonical_SMILES	ClCCN(c1ccc(cc1)CCCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N1CCC[C@@H]1C(=O)O)CCCNC(=N)N)CCCl
InChI	1/C30H45Cl2N7O5/c31-14-19-37(20-15-32)22-12-10-21(11-13-22)5-1-9-26(40)38-17-3-7-24(38)27(41)36-23(6-2-16-35-30(33)34)28(42)39-18-4-8-25(39)29(43)44/h10-13,23-25H,1-9,14-20H2,(H,36,41)(H,43,44)(H4,33,34,35)/f/h33,35-36,43H,34H2
InChI_3D	1S/C30H45Cl2N7O5/c31-14-19-37(20-15-32)22-12-10-21(11-13-22)5-1-9-26(40)38-17-3-7-24(38)27(41)36-23(6-2-16-35-30(33)34)28(42)39-18-4-8-25(39)29(43)44/h10-13,23-25H,1-9,14-20H2,(H,36,41)(H,43,44)(H4,33,34,35)/t23-,24-,25+/m0/s1
AuxInfo	1/1/N:22,23,12,13,20,24,14,15,21,1,2,3,4,28,29,25,16,17,26,27,5,6,30,18,19,9,7,10,8,11,43,44,31,34,36,35,37,32,33,40,38,41,39,42/E:(10,11)(12,13)(14,15)(19,20)(31,32)(33,34)(43,44)/F:22,23,12,13,20,24,14,15,21,1,2,3,4,28,29,25,16,17,26,27,5,6,30,18,19,9,7,10,8,11,43,44,31,34,36,35,37,32,33,40,38,41,42,39/E:(10,11)(12,13)(14,15)(19,20)(31,32)/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;;s12;s13;s12;s13;s7s14;s8s15;s5;s9;s20s21;;s23;s23;;;s26;s27;s10s24;w11;s9s16s18;s10s17s19;s11;s7s30;s11s25;s6s26s27;d7;d8;d9;d10;s8;s28;s29;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s34;s34;s35;s36;s42;/rC:-3.8317,4.0335,0;-2.9665,5.5373,0;-4.703,4.5347,0;-3.8378,6.0386,0;-2.9679,4.5373,0;-4.7105,5.5398,0;2.2261,.5435,0;7.4944,-1.7361,0;.4993,2.5426,0;4.8618,.3132,0;6.577,4.4757,0;;4.6227,-2.2669,0;1.0015,0,0;5.619,-2.1655,0;-.3065,.9518,0;4.2213,-1.351,0;1.3133,.9518,0;5.8328,-1.187,0;-2.1011,4.0386,0;-.3675,3.0413,0;-1.2343,3.54,0;4.7657,2.5472,0;4.3573,1.6344,0;5.174,3.46,0;-6.4425,5.5372,0;-5.5788,7.0385,0;-7.3078,5.0359,0;-5.5803,8.0385,0;3.949,.7215,0;6.9853,5.3885,0;.5008,1.5426,0;4.9646,-.6815,0;7.1634,3.6656,0;3.0362,1.1299,0;5.5823,4.3729,0;-5.5773,6.0385,0;2.3289,-.4512,0;8.2409,-1.0707,0;1.3645,3.0439,0;5.6719,.8996,0;7.6974,-2.7153,0;-8.173,4.5345,0;-5.5819,9.0385,0;-3.8302,3.5335,0;-2.5335,5.7874,0;-5.1349,4.2828,0;-3.8371,6.5386,0;.0518,-.4973,0;-.4893,-.1031,0;4.7246,-2.7564,0;4.1464,-2.419,0;1.4904,-.1047,0;.9488,-.4972,0;6.116,-2.2201,0;5.617,-2.6655,0;-.7634,.7487,0;-.5571,1.3845,0;3.7874,-1.5993,0;3.9282,-.946,0;1.5638,1.3845,0;6.0381,-.7311,0;-1.8518,4.472,0;-2.3504,3.6052,0;-.1182,3.4747,0;-.6169,2.6079,0;-1.4836,3.1066,0;-.985,3.9733,0;4.3092,2.7514,0;5.2221,2.343,0;3.9009,1.8385,0;4.8138,1.4302,0;5.6304,3.2559,0;4.7176,3.6642,0;-6.6932,5.9698,0;-6.1919,5.1046,0;-5.0788,7.0393,0;-6.0788,7.0377,0;-7.5584,5.4685,0;-7.0571,4.6032,0;-5.0803,8.0393,0;-6.0803,8.0377,0;3.7448,.2651,0;6.6921,5.7935,0;6.9592,3.2092,0;7.6607,3.717,0;2.9848,1.6272,0;5.2891,4.7779,0;8.1722,-2.8721,0;
Duplicates	CHEMBL111648_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111648_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111648_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111648_s0_p0.sdf