CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101437_s0_p0 (1515)

Formula C₂₅H₂₅N₅O₄S

MW 491.56

InChIKey SPIKQPNIMADOAR-ZKCBZIKHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.69

logP 5.1204

PSA 167.82

MR 137.283

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.96645

PM7_Total_Energy_ev -5696.4805

PM7_Electronic_Energy_ev -54396.04053

PM7_Dipole_Debye 11.19515

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.636

PM7_LUMO_Energy_ev -0.689

PM7_COSMO_Area_square_ang 430.19

PM7_COSMO_Volue_cubic_ang 566.47

PM7_Electron_Affinity_ev 0.689

PM7_Ionization_Energy_ev 8.636

PM7_Energy_Gap_ev 7.947

PM7_Global_Hardness_ev 3.9735

PM7_Global_Softness_ev 0.25166729583490627

PM7_Chemical_Potential_ev -4.6625

PM7_Electronigativity_ev 4.6625

PM7_Back_Donation_Energy_ev -0.993375

PM7_Electrophilicity_ev 2.7354858751730213

OPENEYE_Name (2~{S})-1-(3-carbamimidoylbenzoyl)-~{N}-[4-(2-sulfamoylphenyl)phenyl]pyrrolidine-2-carboxamide

SMILES c1ccc(c(c1)c2ccc(cc2)NC(=O)C3CCCN3C(=O)c4cccc(c4)C(=N)N)S(=O)(=O)N

Canonical_SMILES O=C([C@@H]1CCCN1C(=O)c1cccc(c1)C(=N)N)Nc1ccc(cc1)c1ccccc1S(=O)(=O)N

InChI 1/C25H25N5O4S/c26-23(27)17-5-3-6-18(15-17)25(32)30-14-4-8-21(30)24(31)29-19-12-10-16(11-13-19)20-7-1-2-9-22(20)35(28,33)34/h1-3,5-7,9-13,15,21H,4,8,14H2,(H3,26,27)(H,29,31)(H2,28,33,34)/f/h26,29H,27-28H2

InChI_3D 1S/C25H25N5O4S/c26-23(27)17-5-3-6-18(15-17)25(32)30-14-4-8-21(30)24(31)29-19-12-10-16(11-13-19)20-7-1-2-9-22(20)35(28,33)34/h1-3,5-7,9-13,15,21H,4,8,14H2,(H3,26,27)(H,29,31)(H2,28,33,34)/t21-/m0/s1

AuxInfo 1/1/N:1,2,3,22,7,8,4,23,11,5,6,9,10,24,12,13,15,16,17,14,25,18,19,21,20,26,28,29,30,27,32,31,33,34,35/E:(10,11)(12,13)(26,27)(33,34)/F:m/E:(10,11)(12,13)(33,34)/CRV:35.6/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;d3;s3;d5;s6;s2;;s5d6;d4s13;s7d12;d8s12;s9d10;d11s14;s15;s16;;;s22;s22;s21s23;w19;s20s24s25;s19;;s17s21;d20;d21;;;s18s29d33d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s24;s24;s25;s26;s28;s28;s29;s29;s30;/rC:9.0795,-2.5287,0;9.893,-1.9471,0;-1.8964,4.9217,0;8.1667,-2.1204,0;6.3689,.5894,0;5.6604,-.9944,0;-2.7602,4.4178,0;-1.0251,4.4204,0;5.4513,.9999,0;4.7429,-.5839,0;9.7926,-.9469,0;-1.8903,2.9165,0;6.4688,-.4056,0;8.0663,-1.1202,0;-2.7616,3.4178,0;-1.0176,3.4153,0;4.6336,.4153,0;8.8787,-.5284,0;-3.6276,2.9177,0;.4993,2.5426,0;2.9108,.2372,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-4.4936,3.4177,0;.5008,1.5426,0;-3.6275,1.9177,0;8.679,1.4616,0;3.7208,.8236,0;1.3645,3.0439,0;3.0136,-.7575,0;9.7739,.5665,0;7.7839,.3668,0;8.7789,.4666,0;9.1294,-3.0262,0;10.3485,-2.1533,0;-1.8979,5.4217,0;7.7612,-2.4129,0;6.7743,.882,0;5.7126,-1.4916,0;-3.1936,4.6672,0;-.5932,4.6723,0;5.4014,1.4974,0;4.3387,-.8783,0;10.1993,-.6561,0;-1.891,2.4165,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;-4.9266,3.1676,0;-3.1945,1.6678,0;-4.0605,1.6677,0;9.0849,1.7536,0;8.2232,1.6671,0;3.6694,1.321,0;

Duplicates CHEMBL101437_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101437_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101437_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101437_s0_p0.sdf

Formula	C₂₅H₂₅N₅O₄S
MW	491.56
InChIKey	SPIKQPNIMADOAR-ZKCBZIKHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.69
logP	5.1204
PSA	167.82
MR	137.283
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.96645
PM7_Total_Energy_ev	-5696.4805
PM7_Electronic_Energy_ev	-54396.04053
PM7_Dipole_Debye	11.19515
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.636
PM7_LUMO_Energy_ev	-0.689
PM7_COSMO_Area_square_ang	430.19
PM7_COSMO_Volue_cubic_ang	566.47
PM7_Electron_Affinity_ev	0.689
PM7_Ionization_Energy_ev	8.636
PM7_Energy_Gap_ev	7.947
PM7_Global_Hardness_ev	3.9735
PM7_Global_Softness_ev	0.25166729583490627
PM7_Chemical_Potential_ev	-4.6625
PM7_Electronigativity_ev	4.6625
PM7_Back_Donation_Energy_ev	-0.993375
PM7_Electrophilicity_ev	2.7354858751730213
OPENEYE_Name	(2~{S})-1-(3-carbamimidoylbenzoyl)-~{N}-[4-(2-sulfamoylphenyl)phenyl]pyrrolidine-2-carboxamide
SMILES	c1ccc(c(c1)c2ccc(cc2)NC(=O)C3CCCN3C(=O)c4cccc(c4)C(=N)N)S(=O)(=O)N
Canonical_SMILES	O=C([C@@H]1CCCN1C(=O)c1cccc(c1)C(=N)N)Nc1ccc(cc1)c1ccccc1S(=O)(=O)N
InChI	1/C25H25N5O4S/c26-23(27)17-5-3-6-18(15-17)25(32)30-14-4-8-21(30)24(31)29-19-12-10-16(11-13-19)20-7-1-2-9-22(20)35(28,33)34/h1-3,5-7,9-13,15,21H,4,8,14H2,(H3,26,27)(H,29,31)(H2,28,33,34)/f/h26,29H,27-28H2
InChI_3D	1S/C25H25N5O4S/c26-23(27)17-5-3-6-18(15-17)25(32)30-14-4-8-21(30)24(31)29-19-12-10-16(11-13-19)20-7-1-2-9-22(20)35(28,33)34/h1-3,5-7,9-13,15,21H,4,8,14H2,(H3,26,27)(H,29,31)(H2,28,33,34)/t21-/m0/s1
AuxInfo	1/1/N:1,2,3,22,7,8,4,23,11,5,6,9,10,24,12,13,15,16,17,14,25,18,19,21,20,26,28,29,30,27,32,31,33,34,35/E:(10,11)(12,13)(26,27)(33,34)/F:m/E:(10,11)(12,13)(33,34)/CRV:35.6/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;d3;s3;d5;s6;s2;;s5d6;d4s13;s7d12;d8s12;s9d10;d11s14;s15;s16;;;s22;s22;s21s23;w19;s20s24s25;s19;;s17s21;d20;d21;;;s18s29d33d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s24;s24;s25;s26;s28;s28;s29;s29;s30;/rC:9.0795,-2.5287,0;9.893,-1.9471,0;-1.8964,4.9217,0;8.1667,-2.1204,0;6.3689,.5894,0;5.6604,-.9944,0;-2.7602,4.4178,0;-1.0251,4.4204,0;5.4513,.9999,0;4.7429,-.5839,0;9.7926,-.9469,0;-1.8903,2.9165,0;6.4688,-.4056,0;8.0663,-1.1202,0;-2.7616,3.4178,0;-1.0176,3.4153,0;4.6336,.4153,0;8.8787,-.5284,0;-3.6276,2.9177,0;.4993,2.5426,0;2.9108,.2372,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-4.4936,3.4177,0;.5008,1.5426,0;-3.6275,1.9177,0;8.679,1.4616,0;3.7208,.8236,0;1.3645,3.0439,0;3.0136,-.7575,0;9.7739,.5665,0;7.7839,.3668,0;8.7789,.4666,0;9.1294,-3.0262,0;10.3485,-2.1533,0;-1.8979,5.4217,0;7.7612,-2.4129,0;6.7743,.882,0;5.7126,-1.4916,0;-3.1936,4.6672,0;-.5932,4.6723,0;5.4014,1.4974,0;4.3387,-.8783,0;10.1993,-.6561,0;-1.891,2.4165,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;-4.9266,3.1676,0;-3.1945,1.6678,0;-4.0605,1.6677,0;9.0849,1.7536,0;8.2232,1.6671,0;3.6694,1.321,0;
Duplicates	CHEMBL101437_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101437_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101437_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101437_s0_p0.sdf